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Quarterly Progress ReportClean and Secure Energy from Coal, Oil Shale & Oil Sands

University of UtahDE-NT0005015April 30, 2009

Philip J. Smith (PI)Project Period

January 1, 2009 to March 31, 2009

EXECUTIVE SUMMARY

The University of Utah Clean and Secure Energy (CASE) project is pursuing interdisciplinary, cradle-to-grave research and development of energy for electric power generation and for liquid transportation fuels from the abundant domestic resources of coal, oil sands, and oil shale. Its work is divided into three programs: the Clean Coal Program, the Oil Shale and Sands Program (OSSP), and the Policy Environment, and Economics Program (PEEP). Emphasis will be on minimizing the environmental impacts associated with the development of these resources, including reducing the carbon footprint through the use of CO2 capture for subsequent storage (sequestration).

During this quarter, the CASE team finalized the advisory board, scheduled the first advisory board meeting, and arranged for two NETL student internships. The Clean Coal Program task meetings have proved useful for integrating the experimental and simulation efforts for the oxyfuel and gasification tasks. Because of this initial success, the Chemical Looping team will also initiate simulation/ experimental meetings. In addition, work began on coupling the ODT simulations with the LES simulations for the oxyfuel and gasification tasks (Tasks 5 and 8), and the work continued on comparisons of one-dimensional turbulence (ODT) with direct numerical simulations (DNS) in support of the gasification tasks (Subtask 8.2). In addition, the Oxyfuel Team began retrofitting their pilot-scale oxyfuel reactor by designing a cooling system for the near-burner aerodynamics work (Subtask 5.1), and they began upgrading their laboratory drop-tube reactor for the ash-partitioning studies (Subtask 5.2). Experimental studies began on the single-particle fluidized bed (Subtask 5.3), the pressurized flat-flame burner (PFFB, Task 9), the laminar entrained-flow reactor (LEFR, Task 10), and the pilot-scale gasifier (Task 12)/ In addition, the Chemical Looping Team completed the reactor design and ordered the necessary parts for the laboratory-scale studies (Task 14).

The six tasks that comprise the Oil Shale and Sands Program saw significant progress in this quarter. Preliminary results from Task 17.0, which is examining 3-D kerogen structure, indicated that model kerogen structures were too small compared with structures derived from experimental X-ray scattering data. Thus, the Task 17.0 team is currently constructing at least 6-unit models and fitting them into smallest box that can accommodate the length of the molecule with as little void space as possible. The largest model created thus far is a 12-unit model with more than 20,000 atoms. Structural information was also obtained from Task 19.0. In that task, researchers examined oil shale drill core samples both before and after pyrolysis using high-resolution x-ray microtomography (XMT). With XMT, cracks, voids, grain structure and interfaces between grains as small as 100 nm are clearly visualized. For the simulation efforts in Tasks 20.0 and 21.0, code modification to account for additional physics and structure was continued in this quarter. With the addition of a new team member on Task 20.0, the geologic information that is critical to the modeling of in situ oil shale production (important intervals and their spatial distribution) will be forthcoming. In Task 18.0, high yields of shale oil were obtained from the pyrolysis of oil shale core samples that had been soaked for extended periods in water. This unexpected result means that most of the tests will be repeated in this next quarter. Finally, gas chromatography/mass spectroscopy results from oil samples produced by oil shale pyrolysis indicate the

presence of water soluble compounds such as olefins, alkyl benzenes and naphthalenes. Water solubility values for these compounds and others are currently being compiled.

During this quarter, the Policy, Environment & Economics Program (PEEP) continued research and data-gathering efforts on the Climate Change Legislation and Regulatory Gap, Oil Sands and Oil Shale Resources, CO2 Emissions, Policy Analysis of the Canadian Oil Sands Experience and Policy Analysis of Water Availability and Use Issues in the Context of Domestic Oil Shale and Sands Development projects. Work on the Market Assessment has consisted primarily of initial economic analysis research and continued project organization and development. The Water Solutions for Future Unconventional Fuel Development project team completed model building for its preliminary water management model of the Uinta Basin. Significant progress has been made on PEEP’s repository-related projects (Task 25) with numerous documents being uploaded to the repository and necessary software upgrades completed during this quarter.

RESULTS AND DISCUSSION

Task 1 – Project Management

The CASE team scheduled the project kickoff meeting for the Clean Coal Program in mid-June.

Task 2 - Industrial Advisory Board

The CASE team finalized the advisory board (Table 1), and the Advisory Board will hold its first meeting on June 22 – 23, 2009.

Table 1. CASE advisory board.Individual AssociationIan Andrews PacifiCorpLarry Crist US Fish and Wildlife Service Jim Holtkamp Holland and HartJason P. Perry Utah Governor's Office of Economic DevelopmentHishashi (Sho) Kobashi PraxairRobert Lestz ChevronJohn Marion Alstom Power Larry Monroe Southern CompanyLaura Nelson Red Leaf Resources Dianne Nielson Utah State Energy AdvisorDavid Nimkin National Parks Conservation AssociationMark Raymond Uintah County CommissionKevin Shurtleff USTARJoseph Strakey Department of EnergyDave Tabet Utah Geological SurveyAndy Wolfsberg Los Alamos National Laboratory

Task 3 - Student Research Experience at DOE NETL

The CASE team has identified two University of Utah students who will participate in the NETL internship program. Jon Wilkey (student) will be working on air-quality monitoring of oil-and-gas extraction activities in Utah with Richard Hammack (NETL sponsor). They are currently finalizing the testing location and the monitoring equipment. Mike Burton (student) will be working with Geo Richards (NETL sponsor) on gasification.

Task 4 - Oxy-coal Combustion Large Eddy Simulations

Manifolds from ODT-averaged flow fields. ODT simulations will be coupled with the LES simulations through the use of manifolds. That is, the entire state space (including density, temperature, and species concentrations) is characterized by tracking a reduced set of parameters on the LES grid. These parameters are used to map the reduced set of parameters to the full state space. ODT has a particular advantage over other idealized manifold methods because it includes both detailed chemistry at the subgrid level and a realistic representation of turbulent mixing processes. Thus, there is the potential of completely describing the subgrid chemistry and mixing processes for the LES scale. The cost for the LES scale is minimal because it only involves tracking a few extra scalars on the computational mesh.

In order to discover manifold from the ODT results, we currently postulate parameters from previous experience and choose five manifold parameters; mass fraction of primary oxidizer, mass fraction of secondary oxidizer, volatile mass fraction, char mass fraction, and water content of the coal. These five parameters were tracked in the ODT calculation and their potential as manifold parameters analyzed visually. It was discovered that the mixture fraction of coal gas volatile and the mass fraction of char seem to dominate. The importance of these two parameters is seen in the plots of temperature and mass fraction of CO2 vs. the two parameters in Figure 1. Each point in the figure represent averaged values from the ODT calculation as functions of mixture fraction volatile and char. The plots suggest an attraction to a thin region (interpreted as a strong correlation) of temperature and mass fraction of CO2. These results are promising as they offer hope of discovering manifolds from the ODT data.

Figure 1. Picture of potential ODT manifolds with fc (char mass fraction) and fv (volatile coal mass fraction) vs. temperature and mass fraction of CO2.

Task 5 – Experimental Studies of Oxy-coal Combustion

Subtask 5.1 - Near Field Aerodynamics of Oxy-Coal FlamesDuring the last quarter the Oxyfuel Team completed major portions of the design of a new upper furnace section, which will provide wall cooling, rather than wall heating, as at present. Wall cooling is necessary as the CO2 recycle is diminished and the flame temperature increases. The plan is to have this section ready for installation at the end of the summer.

Furnace modification design. Calculations determining the number and locations of heat exchangers in the new upper furnace design were completed. Based on an assumption of constant wall temperatures, we decided to place the heat exchanger inside the refractory. Initially, we assumed there would not be any problems, one being possible exception of shattering of the refractory. Therefore, we completed several computer simulations using COMSOL to predict the temperature distributions within the refractory shell of the upper furnace (Figure 2). We performed simulations for the case with zero added tubes, 4 tubes, 8 tubes and 16 tubes. These plots show that the inner wall temperature decreases proportionally to the number of tubes added:

Figure 2. Temperature distribution with no cooling.

Figure 3 shows how the heat exchanger reduces the temperatures within the wall from 2000K to 975K when 8 tubes are used. However, in our experiments, temperatures should be higher; therefore, 16 tubes would be appropriate.

Figure 3. Temperature distribution with 8 cooling tubes.

Figure 4. Surface stress with 8 cooling tubes inserted.

In order to calculate the amount of stress exerted on the refractory due to the temperature gradient, there is correlation below: 𝜎 ,𝑥.=,𝜑𝐸𝛼-1−𝜐. ,,𝑇-𝑎.−𝑇,𝑥..𝜑=1−ε ( is the void faction)𝐸 = the Young Module (400 [GPa])𝛼 = Thermal expansion (8.8 [ppm/˚K])𝜐 = Poisson’s Ratio (0.27),𝑇-𝑎.= Averaged temperature in the Body𝜎 ,𝑥. = [Pa]

The results in Figure 3 show that the maximum stress exceeds 500 [MPa], which is the failure point for this refractory. This indicates that the cooling tubes should not be placed inside the refractory if the temperatures are as predicted.These simulations support the need for the tubes to be placed outside the refractory (3 inches of the Ultra Green SR and have 3 inches of the Insoboard 2600 as the insulation); however, they should still be facing the flame. This also shows that the type of the heat exchanger will remain the same (16 tubes parallel to each other, and they all connect to a collector at the top and the bottom of the tubes. Additionally, those tubes extract the same amount of the energy from the system.The modifications to the furnace will begin in May, and we anticipate data collection will begin at the end of summer.

Design basis and assumptions. The basis of the new upper furnace design is as follows:

1- Three inches of the Ultra Green SR refractory2- Three inches of the insoBoard 26003- Thermal conductivity of the Ultra Green SR is 3.0 W/m(˚K)4- Thermal conductivity of the Insoboard 2600 is 0.2 W/m(˚K)5- We assumed that temperature of the outer wall temperature must not exceed 340(˚K)6- The ambient temperature is assumed to be 300(˚K)7- The amount of heat extract by each tube is calculated from the following correlation:

(𝑁𝑢)=.023 ,𝑅𝑒-0.8.,𝑃𝑟-0.3. 𝑓𝑜𝑟 𝑐𝑜𝑜𝑙𝑖𝑛𝑔Where 𝑅𝑒=,𝜌𝑢𝑑-𝜇. & ℎ=,𝑘 (𝑁𝑢)-𝑑. 𝑞=ℎ,𝜋𝑑𝑙. ,,𝑇-𝑤.−,,𝑇-𝑏1.+,𝑇-𝑏2.-2.. & ,𝑇-𝑤.=350 , ̊ K. 𝑒𝑞𝑢𝑎𝑙 𝑡𝑜 𝑤𝑎𝑡𝑒𝑟 𝑇𝑒𝑚𝑝𝑒𝑟𝑎𝑡𝑢𝑟𝑒 Therefore, the amount of heat that each tube can extract is 11200 (W)

Subtask 5.2 – Ash Partitioning Mechanisms for Oxy-Coal Combustion with Varied Amounts of Flue Gas Recycle

1.75

”The high-temperature drop tube (HTDT) furnace will be used for the fundamental ash partitioning study. This furnace is used for high-temperature, isothermal operation flow with the ability to combust coal and produce ash under closely controlled conditions. The HTDT required minor repairs were before the experiments could begin. These included remanufacturing the collection probe, modifications the furnace, and maintaining alignment of the probe and collection system. The collection probe is more than 30 years old, and has warped over the years. Its axis was no longer straight and did not align with the injection probe, so it was unable to maintain high collecting efficiency. To meet 85+% collection efficiency, a new collection probe was designed and built (Figure 5). As compared to the old collection probe, the diameter of the new probe was increased from 1.25” to 1.75”, to increase the collecting area. The products pass through the probe and are quenched and diluted.

In addition, the old alumina outer muffle tube was broken into two parts. The old tube had a 3” O.D. and 2.5” I.D. However, the new alumina muffle tube had the same I.D as the old one, but its O.D. was 3.25”. Since the new tube has a larger O.D., the top and bottom connecting flanges, which have recirculating water for cooling, needed to be re-fabricated. The flanges were milled to have an I.D. of 3.27”, allowing the outer alumina tube to move smoothly with the flanges. Finally, the old collection probe had one supporting flange, making the central line of the collecting probe difficult to maintain. An additional flange will be introduced to the supporting flange to provide more precise positioning of the collecting probe. The new flanges are under design and construction.

Subtask 5.3 - Oxy-Coal Combustion in Circulating Fluidized BedsPreliminary bench-scale experiments were performed using the single-particle fluidized bed reactor. A brief summary of initial findings is provided below.

Description of Materials Used. Illinois #6 coal was chosen as the initial fuel for this research. The elemental analysis of the Illinois #6 coal is provided in Table 2.

Table 2. Typical Illinois #6 High Volatile Bituminous properties.C (%) H (%) O (%) S (%)

78 5 14 3

The bed material is zirconium silicate (ZrSiO4) obtained from Ceroglass, with a particle size range of 0.125 - 0.250 mm

Rate of Sulfur Dioxide Release During Combustion. There are two steps during these experiments: pyrolysis and oxidation. For pyrolysis when the temperature of the fluidized bed reaches 830℃, we put 3

Figure 5. The new collection probe.

to 4 coal particles into the fluidized bed. Nitrogen gas is passed through the furnace at 4 liter/min and the gases produced are evaluated by FT-IR. We record the spectrum every 15 seconds. For oxidation, the pyrolysis procedure has ended, we switch to air flow at 4 liter/min. During the oxidation process, we can observe the relationship between SO2 PPM and time using the FTI-IR. Table 3 shows the operating conditions.

Table 3. Reactor operating conditions.Conditions of operation ValueTemperature in fluidized bed 830℃Flow Rate 4 sl/minCoal Particle Size 3.5 – 4.6 mm

Several experiments were performed, and as shown in Table 4 the percent sulfur released was of the order of 30-40%.

Table 4. Sulfur release during oxidation combustion.Coal Weight(g) Percent of Sulfur Release

0.11 40%0.2 37%0.14 29%0.25 42%

Release of Sulfur and Carbon in Low Reaction Temperatures. The higher temperature experiments indicated that sulfur evolution occurs prior to carbon evolution in this reactor, as evidenced by comparison of SO2 and CO2 evolution versus time. This observation implied that the sulfur oxidation rate was more rapid than the carbon oxidation rate under these conditions. In order to more clearly view this effect, experiments were carried out at a lower reactor temperature (600℃, Table 5). We also initiated a study of the relationship between oxygen concentration and the release of sulfur and carbon for these conditions. The overall test matrix for studying the effect of temperature and oxygen concentration is not yet complete, but some preliminary experimental results are provided below.

Table 5. Experimental parameters for 600 C tests.Condition Nitrogen(liter/min) Air (liter/min) Oxygen

Concentration1 3.5 0.5 2.6%2 2 2 10%3 0 4 21%

From Figure 6, we can draw the following conclusions for the conditions of 2.6% oxygen and 600 C:

- Sulfur release is much faster than carbon release under these conditions, and its maximum release rate will be reached after 15 to 30 seconds

- Carbon release rates will be maximum after 10 minutes

Figure 6. Sufur and Carbon release for an O2 concentration of 2.6%.

Figure 7and Figure 8 provide results for sulfur and carbon release at different oxygen concentrations, with a reactor temperature of 600 C.

Figure 7. SO2 release in different oxygen concentrations.

Figure 8. CO2 releasing in different oxygen concentrations.

From these figures, it can be noted that higher oxygen concentrations result in higher peak CO2 and SO2 concentrations. Also, the SO2 concentration reaches peak values sooner than CO2, which may indicate more rapid oxidation rates. The effect is more notable at lower oxygen concentrations and at lower temperatures.

One might argue that the difference in time for peak CO2 evolution is due to the gas-phase oxidation of CO, which is generally considered to be the primary gaseous product from char oxidation. However, the CO evolution curve was also extracted from the FT-IR spectra and was found to track the CO2 evolution curve almost identically. Thus, the oxidation step of CO to CO2 does not appear to account for the difference in times for peak concentrations between SO2 and CO2.

It was also observed that the level of oxygen concentration affects the time for peak CO2 production (Figure 8), which is likely due to particle heatup during combustion, which in turn would be accelerated with higher oxygen concentrations and thus higher reaction rates.

Task 6 - Advanced Diagnostics for Oxy-Coal Combustion

During the past quarter, we replaced our previous diffusion flame burner with a similar burner that is capable of moving in three dimensions using metered movable stages, which will facilitate data collection for the laser spectroscopy experiments. The installation required removal of the old burner and burner table, modifying the new table for increased mechanical stability, getting the ventilation system repaired for safe and stable flame operation, and designing and installing the plumbing to accommodate a particle seeder for PIV operation.

The PIV system was also installed and initial calibrations and troubleshooting were completed. The PIV system consists of the PIV laser (Continuum), high speed camera (Photran), time delay unit (Labsmith), lenses and filters (Edmunds Optics). The laser consists of two laser heads (Nd:YAG, 532 nm) operating at the same frequency of 15 Hz. The time between the two laser pulses is controlled by an external programmable unit.

The laser beam is transformed into a laser sheet using two lenses, one is spherical and the other cylindrical. One of the most important components in PIV experiments is the seeding material. It is important that these seeding particles follow the flow field faithfully. In this experimental setup Aerosil

powder is used. To be able to introduce these seeding particles into the flow, a solid powder seeder (PB 100, Lavision) was procured for this program and has now been installed and tested. The PB 100 seeder has a compact and portable size and is designed to measure velocities in air flows with pressures up to 2 bars. Due to the high luminosity of the flame, a 532 nm band pass interference filter is used to minimize this luminosity. Therefore, the flow of the seeding particles, in green color due to the laser sheet, can be easily recorded by the camera.

The experimental setup is complete and generation of PIV data for a gaseous flame will commence during the following quarter. We are on schedule for achieving our milestone of initial PIV data for a gaseous flame in June 2009.

Task 7 - Fate and Control of Mercury in Coal-based Power Generation Systems with CO2 Capture

The start of this task has been delayed while the researchers complete Task 5 under the previously fundedClean Coal Program.

Task 8 - Entrained-Flow Coal Gasifier Simulation and Modeling

Subtask 8.1 - CFD Simulation of an Entrained Flow GasifierWe are concerned with obtaining an Eulerian representation of the number density function,

, (1)

where ξ is a set of internal coordinates that describe the distribution for the solution of the coal particle phase in an entrained flow gasifier. Knowledge of n in space (x) and time (t) provides all information about the particle phase. In general it is not computationally tractable to resolve completely the number density function, therefore approximations are required to obtain n. In the case of the direct quadrature methods of moments (DQMOM) moments of the number density function (n) are solved to represent information about the particle distribution within the LES flow field. These transport equations are a result of performing a moment transform of the transport equation for n and assuming a quadrature approximation to express the integration over phase space.

Any physical process that changes the distribution (and correspondingly the moments), other than the accumulation or convection terms in the governing equation, are classified as source terms and can be grouped into one of two types;

1) A physical process that moves the internal coordinates in phase space2) A physical process that results in introduction or removal of particles

The first process conserves number density, in that particles are neither created nor destroyed. These source terms change the shape of the distribution by redistributing the weights and moving the abscissas in phase space of the quadrature approximation. In the moment transport equations these terms appears as

, (2)

and can be interpreted as a velocities in phase space (as oppose the convection term in the governing equation, which is transport in physical space.) Here, G is a typically a function of the internal coordinates (ξ ) that define n and also a function of space and time. The second process introduces or

removes particles into the system and, by nature, is non-conserving. In the transport equation, this type of source appears as

(3)

and can literally be interpreted as the birth (addition) or death (removal) of particles from the number density function. Within this mathematical framework, multiple expressions for G and h may be introduced with relative ease. This allows for modeling very complex particle systems within the LES flow field.

The simulation team has developed extensible, object oriented software component that “plugs” into the LES solver framework. An emphasis was placed on generality for the moment solver, and as a result, the software can now easily manage the addition of arbitrary numbers of internal coordinates and model terms.

Building upon the previous experience and work of our group using Lagrangian particle tracking methods (Smith et al. 1997), the simulation team has identified a number of source terms that can be directly transported from previous work into the current DQMOM framework. These source terms will be used directly in the expression for G and h discussed above. A major advantage of this approach is that these particle models have been tested extensively and validated against experimental data. These models will be implemented into the computational framework to model such effects as devolatilization, char oxidation, water vaporization, particle size change, breakage etc. for the particle phase.

Task 8.2 - Sub-Grid Scale ModelsIn contrast to previous ODT formulations, we consider an alternative formulation that solves transport equations for the conserved variables in an Eulerian reference frame. The governing equations solved in our approach are summarized as

where is the density, is the x-component of velocity, p is the pressure, is the stress tensor, is the species mass fraction, is the mass-diffusive flux of species i, is the reaction rate of species i, is the total internal energy, and is the heat flux. A more detailed description of the Eulerian formulation is described in Puntai and Sutherland (2009).

Solving for solution variables (momentum etc.) instead of primitive variables (velocity etc.) in Eulerian ODT changes the way stochastic treatment is done. There are three model parameters that influence the

eddy frequency and sizes. These parameters are adjusted using training datasets. We are currently analyzing a DNS dataset of CO/H2 combustion and determining how well ODT can reproduce the results from this DNS.

Comparison with Reacting DNS Jet Data. We have conducted studies of a non-reacting variable-density propane-air jet using the proposed Eulerian ODT model (Puntai and Sutherland 2009). Here application of the model to reacting jets is discussed. Comparison with DNS of a temporally evolving planar jet involving CO/H2 combustion is made. The DNS and our ODT simulations both employ detailed CO/ H2 oxidation kinetics. Figure 9 depicts the scalar dissipation rate field from the DNS data.

Figure 9. DNS of a CO/H2 flame showing the scalar dissipation rate.

The fuel composition is 50% CO, 10% H2 and 50% N2 by volume. The fuel stream is surrounded by counter-flowing oxidizer comprised of 25% O2 and 75% N2. The initial temperature of both streams is set to 500 K and the nominal system pressure is 1 atm. The ODT simulation is carried out in the transverse direction. The fuel velocity is U=100 m/s and the oxidizer velocity is U=-100 m/s. The fuel jet width of the bulk fuel flow is denoted as H and the characteristic jet time is given as ,𝑡-𝑗.=,𝐻-𝑈.. The initial condition for the ODT simulation is sampled from the DNS initial condition.

Figure 10 through Figure 12 show comparisons of the ODT and DNS data at various times for the stream-wise velocity, temperature, and OH mass fractions, respectively. The DNS data has been averaged in the statistically homogeneous directions, and several ODT realizations have been averaged to produce the results shown. The fluctuations in the ODT profiles are due to an insufficient number of realizations considered for computing averages. Currently, the ODT model is not predicting the jet spread-rate well, and is also predicting a weaker flame than is observed in the DNS data, as evidenced by the lower OH values in Figure 12.

Figure 10. Stream-wise velocity variation along the ODT domain for 8 ≤ tj ≤ 40.

Figure 11. Temperature variation along ODT domain 8 ≤ tj ≤ 40.

Figure 12. OH mass fraction variation along ODT domain 8 ≤ tj ≤ 40.

We remain optimistic that the ODT model can be used to provide statistics consistent with those obtained from DNS and are actively working to improve the predictability of the model. The results presented here are still very preliminary.

Task 9 - Char and Soot Kinetics and Mechanisms

The past experiments in the PFFB have been constrained by two factors: (1) fuel-rich conditions that do not produce soot from the fuel (CH4) and (2) keeping the burner surface cool. We have been using a fuel composed of 84 mol% H2 and 16 mol% CH4 in order to prevent sooting at the 2.5 and 5 atm conditions. However, these conditions with large amounts of H2 have made the flame very close to the burner surface and preheated the coal, clogging the coal feed line.

During this quarter work commenced to modify the PFFB to run safely with CO as a fuel instead of CH4. The idea is that CO has a much lower flame speed than H2 or CH4, so that a stable flame can be produced that does not sit so close to the burner surface. This will allow bituminous coals to be studied on the apparatus without pre-devolatilization in the feed tube. Ventilated cabinets were installed to house the CO cylinders. A new regulator and a CO detector were also acquired. Plans have been made to plumb the outlet of the PFFB to the gas cabinet and hence the vacuum system. This will prevent release of CO to the outside of the building.

Flow meters have been installed on the outlet lines of the collection probe to allow the flows to be balanced properly in the aerodynamic particle separation/collection system. Previously the flow meters had problems with overheating. The new configuration includes heat exchangers prior to the flow meters.

Task 10 - Physical and Chemical Aspects of the Transformation from Char to Slag

During this quarter, preliminary experiments were carried out to establish a conversion curve for the Illinois # 6 coal using the LEFR at high temperatures under atmospheric pressure. Coal particles with a size range of 43-63 µm were fed into the LEFR and partially oxidized by a premixed nitrogen-air flow. The feeding rate of coal was 30 mg/min. The stoichiometric ratio of oxygen to carbon (O2/C) was fixed at 0.75, which provided an overall reducing (gasifying) atmosphere. Specific carbon conversions were achieved by varying the residence time. Post-oxidized char/ash particles were collected by a cyclone and a filter for further analysis. The carbon content and carbon conversion were determined by the loss-on-ignition (LOI) test. The specific surface areas of the particles were determined by gas adsorption analysis. Results are presented below.

Carbon Content and Carbon Conversion. The carbon content and carbon conversion of the collected char and ash particles produced at 1400 and 1500ºC are plotted as a function of residence time in Figure 13 A and B, respectively. A general trend can be observed: less residence time is required to reach the same carbon content or carbon conversion for the char oxidation at higher temperature than that at lower temperature. This indicates an increase in the reaction rate at elevated heating temperature.

(A)

(B)

Figure 13. Burnout behavior of the Illinois # 6 coal char: A, carbon content; B, carbon conversion.

Surface Area. The surface area profiles of the coal chars at various temperatures are plotted in Figure 14 versus carbon conversion.

Figure 14. Surface areas of chars at various temperatures during the gasification process.

Task 11 - Slag Chemistry and Slag-Wall Interactions

We acquired equipment (separately funded) and are working on protocols to develop slag-refractory tests that avoid the problems identified in the previous reports, namely to more accurately simulate conditions of flowing slag across refractory surfaces.

Task 12 - Characterization of Conditions in a 1 ton/day Entrained-Flow Gasifier for SimulationValidation

Gasifier Model Development. In addition to the experimental component of this task, we are developing a model of an entrained-flow gasifier to help determine conditions for operation of the 1 ton/day system. The model is an equilibrium model coded using Visual Basic for Applications, which is included in the Microsoft Office suite of programs. The model uses Microsoft Excel as a user interface. All variables are manipulated in the spreadsheet and the spreadsheet is used to report back the results. We recognize

that there are other, arguably more suitable programs to use for this type of modeling. The choice to use Excel to create the model was driven by its widespread availability and ease of use. We are able to share the model with others and can be confident that they will be able to use it without having to purchase or install a specific software program.

The equilibrium model is focused on the minimization of the Gibbs free energy of the system based on the NASA method. The NASA model was used by Chris Morely to write the GasEQ. His work also served as a reference for the Excel-based model.

In this model, the equilibrium of the system is found based on minimizing the Gibbs energy as given by

,𝐺-𝑅𝑇.=,𝑖=1-,𝑁-𝑆.-,𝑥-𝑖.,,,𝐺-𝑖-𝑜.-𝑅𝑇.𝐴+𝑙𝑛,,𝑥-𝑖.-,--,𝑥-𝑖...+,ln-𝑝...where G is the Gibbs energy of the system, Gi

o is the standard Gibbs free energy, R is the universal gas constant, T is the temperature of the system, NS is the number of species in the system, xi is the number of moles of species i, and p is the system pressure.

This problem has the additional constraint of an atom balance. For example, the same number of carbon atoms entering the system must also exit. This constraint can be written as ,𝑖=1-,𝑁-𝑆.-,𝑎-𝑖𝑗.,𝑥-𝑖.,−𝑏-𝑗..in which aij is the number of j atoms in molecule i and bj is the total number of j atoms fed to the system. Adding this to the original equation for the Gibbs energy gives𝐹=,𝑖=1-,𝑁-𝑆.-,𝑥-𝑖.,,,𝐺-𝑖-𝑜.-𝑅𝑇.+𝑙𝑛,,𝑥-𝑖.-,--,𝑥-𝑖...+,ln-𝑝...−,𝑗=1-,𝑁-𝐸.-,𝜆-𝑗.,𝑖=1-,𝑁-𝑆.-,,𝑎-𝑖𝑗.,𝑥-𝑖.,−𝑏-𝑗....Where NE is the number of individual elements fed to the system and λj is a Lagrangian multiplier for element j.

In order to find the minimum of the system, the derivative of F must be taken with respect to xi and set to zero. Such an operation, after cancelling out the resulting +1 and -1 terms, gives,𝑑𝐹-𝑑,𝑥-𝑖..=,,𝐺-𝑖-𝑜.-𝑅𝑇.+𝑙𝑛,,𝑥-𝑖.-,--,𝑥-𝑖...+,ln-𝑝.+,𝑖=1-,𝑁-𝐸.-,𝜆-𝑗.,𝑎-𝑖𝑗.=0.The resulting system of equations is non-linear and must be solved iteratively, with the unknowns being the λj and xi terms.

In its current form, the model only handles gas-phase components. The model was used to predict the adiabatic flame temperature for three fuels and products at equilibrium for methane. For the equilibrium scenarios, the pressure was varied from 0.05 to 1000 atm. These simulations were allowed to run and the results were compared to those given by the GasEQ model.

The adiabatic flame temperatures predicted by the equilibrium model and the GasEQ model are shown below in Table 6. The table also shows the literature values for the adiabatic flame temperatures for each fuel for comparison.

Table 6. Adiabatic flame temperatures as predicted by the Excel-based model, GasEQ, and literature values for methane, propane and butane.

FuelModel

PredictionGasEQ

PredictionActual Value

Methane 2134 2226 2223

Propane 2177 2268 2253Butane 2205 2267 2243

This table shows that the Excel-based model comes close to the literature values but not as close as the GasEQ program. This may be due to the Excel-based model using a fuel heating value rather than calculation the change in enthalpy of the reaction.

Methane Gasification Equilibrium Results. Both equilibrium programs were given the scenario of sub-stoichiometric methane combustion with a stoichiometric ratio of λ = 0.83 at pressures from 0.05 atm to 1000 atm. The resulting mole fractions of CO, CO2, and H2O are shown below in Table 7.

Table 7. Mole fractions of CO, CO2, and H2O for the combustion of methane at various pressures.CO CO2 H2O

Pressure (atm) Model GasEQ Model GasEQ Model GasEQ0.05 0.0537 0.0451 0.0526 0.0626 0.1758 0.18590.5 0.0482 0.0448 0.0594 0.0630 0.1874 0.18831 0.0477 0.0448 0.0601 0.0631 0.1886 0.18862 0.0474 0.0448 0.0604 0.0631 0.1894 0.18895 0.0472 0.0448 0.0607 0.0632 0.1900 0.189110 0.0471 0.0448 0.0608 0.0632 0.1902 0.189225 0.0471 0.0448 0.0608 0.0632 0.1904 0.1893

100 0.0471 0.0448 0.0609 0.0632 0.1906 0.18941000 0.0471 0.0448 0.0609 0.0632 0.1907 0.1895

The data shows that, again, the Excel-based model closely approximates the results given by GasEQ. Only at very low pressures is there a noticeable difference.

Gasifier Testing. During this quarter, work continued on characterization of quench performance and testing of the burner nozzle. Long-term tests were performed during natural gas combustion to ensure that the quench system could adequately cool the product gas in the initial quench stage and that the quench bath level control system worked. It was discovered that the quench water release valve was prone to plugging, so a strainer was installed. A flash tank for the product water was constructed and plumbed into the system. The quench system now functions appropriately.

Much focus this quarter was on construction of a burner for diesel combustion/gasification. The idea was to test the system under pressurized conditions while maintaining a diesel flame. This proved to be more challenging than expected. Part of the challenge was that the burner geometries necessarily have to be quite small due to the scale of the system and the need for a water-cooled or ceramic shroud around the gasification burner. Oxygen gasification at a stoichiometry of 0.5 requires only 8-9% as much gas feed as combustion of the same amount of fuel with air. The burner system was designed for gasification, and we discovered that it was not possible to introduce the amount of gas required through the burner in its current configuration. The gas passages could be enlarged particularly at the nozzle tip where the majority of pressure drop occurs. However, this would affect the efficiency of atomization once the gas flow was reduced as air was displaced with oxygen and the overall stoichiometry was reduced. Consequently, the Gasification Team decided to focus instead on partial oxidation of isopropyl alcohol with oxygen. Currently the control interface is being modified to include several safety procedures to ensure the system trips if, for example, the temperature in the reactor exceeds the maximum allowable

limit. Testing with IPA will be conducted during the upcoming quarter, and initial tests with coal slurry are also planned.

Task 13 - CLC Kinetics

This task has been delayed while work on the Utah Clean Coal Program is completed. The team continues to work with the vendor of thermogravimetric analyzer (TGA) to resolve its operation problems.

Task 14 - Laboratory-Scale CLC Studies

During this quarter, a design for the lab-scale fluidized bed reactor system was completed and requests for key components were submitted for purchasing. The system flow diagram and dimensions of the reactor are shown in Figure 15.

Figure 15. Lab-scale reactor flow diagram and fluidized bed reactor dimensions.

The reactor is a bubbling fluidized bed made from quartz by the glass blower at the University of Utah’s Chemistry department. As can be seen from the reaction schematic, three different gas lines will be plumbed to the system. The furnace (Carbolite VFT-12-450) has a 1200oC maximum temperature, which will provide sufficient temperatures for the CLC system (typically around 900oC). Because the system has only one bubbling bed the oxygen carrier will not circulate on its own. In order to simulate circulation the gas flow will be switched between oxidizer and reducer. Thermocouples will be located just before the reactor’s bed and just above the bed to measure the temperature of the gases.

After the combustion products exit the furnace they head to a fines capture filter which will be more important in the testing of solid fuels. The next unit in the flow diagram is the analyzer. A four component NDIR/fuel cell analyzer has been ordered from California Instruments. It will measure concentrations of O2, CO2, CO, and CH4 up to 0 – 100% and down to 0 - 200 ppm. The carbon gases will be measured by the infrared section while the O2 levels will be measured by the fuel cell section of the unit.

After flowing through the analyzer the combustion gases (CO2, small amounts of CO, trace O2, and trace CH4) will flow to a chemical hood for ventilation.

Both the gas analyzer and the quartz reactor have been ordered. These two pieces of equipment have the longest lead time and are considered key components. Other pieces of equipment to purchase include a mounting board to mount the entire system to, plumbing equipment, and miscellaneous small items. We believe that we are on track to have the system construction completed by the end of June. With the largest items already purchased (the furnace) or on order (the reactor and analyzer) we believe that construction should proceed smoothly.

Task 15 - Process Modeling and Economics

Based on the surveyed literature, a process flowsheet has been conceptualized for the simulation of Chemical Looping with Oxygen Uncoupling (CLOU) (Figure 16). The oxygen uncoupling concept was chosen base on the recent work at Chalmers and the potential for this process to produce a greater conversion of the solid fuel. In CLOU in the fuel reactor, the coal devolatilizes, and the volatiles subsequently burn, leaving a char. The char then oxidizes. The process is representative of the Lewis and Gilliland reactor (US Patent # 2,665,971, 1954). The fluidized-bed fuel reactor will be simulated as a series of four reactors as illustrated in Figure 16. We anticipate that the ASPEN blocks for the first modeling attempt will consist of RSTOIC and RPLUG reactors for the different reactors. The fluidized-bed air reactor will also be simulated in ASPEN PLUS. To date, fluidized bed reactors have been simulated as a series of CSTRs. This approach will be our first step for the air reactor.

Figure 16. A conceptual scheme for process simulation of CLOU.

Task 16 - Carbon Sequestration

The start of this task has been delayed while the investigator completed Tasks 13 and 14 under the CleanCoal Program.

Task 17.0 - Atomistic Modeling of Oil Shale Kerogen and Asphaltenes

Following on the previous report (January 2009), the generated kerogen 3-D structures obtained from Hyperchem using the simulated annealing procedure were minimized using the RHF/STO-3G level of theory in GAMESS. Since the minimizations have already required many restarts, researchers proceeded to compare their structures with the experimental structure derived from X-ray scattering. All the comparisons were done by calculating the atomic pair distribution functions (PDFs) of the model and experimental structures using the DISCUS program. These PDFs, which provide atom-atom correlations over distances, were plotted using KUPLOT. The purpose of the comparison is three-fold: (1) to investigate how different points in the minimization process vary the PDF of a given model structure, (2) to determine how the PDFs change with different kerogen structures obtained from simulated annealing, and (3) to get a preliminary report of how each model (consisting of one kerogen unit) and experimental PDFs vary.

Comparisons show that the PDF of a particular model structure does not change during the minimization process. Researchers compared the PDFs for each structure by taking the geometries of the first, middle, and last points and calculating their PDFs. Also, the PDFs of the individual kerogen structures obtained from simulated annealing did not show any noticeable differences, suggesting that the PDF technique is not sensitive to changes in the structures. The model and experimental PDFs (see Figure 1) show that the short-range interactions (bonds and angles) are somewhat reproducible but that the long-range interactions need to be addressed. Moreover, the peak intensities from the models are lower than the experimental peaks, especially in the long-range region, indicating that the model is too small relative to the experiment. Thus, team members constructed bigger models consisting of 2-6 kerogen units. Due to the large size of these models, the ab initio minimization became prohibitively expensive. Hence, only molecular mechanics minimizations were performed with these models. The peak intensities in the short-range region are the same going from 2 to 6 units, but there is a small increase in the long-range region (see Figure 17).

Figure 17. Comparison of model and experimental PDFs.

A recent study of the PDFs of model and experimental structures of Pocahontas coal, wherein a 20,000-atom model was fitted in a rectangular box with as little void space as possible, showed a remarkable fit (Winans et al., 2008). This success indicates a path forward for this project. All the models constructed so far, including the 6-unit models, possess large void spaces. Also, even the largest model that has been minimized (10,000 atoms) is still relatively small for comparison purposes. Thus, the team is currently

constructing at least 6-unit models fitted in the smallest box that can accommodate the length of the molecule with as little void space as possible. The largest model created thus far is a 12-unit model with more than 20,000 atoms (see Figure 18). The molecular mechanics minimizations of these models are currently under way.

Figure 18. 12-unit kerogen model.

Task 18.0 - Multiscale Thermal Processing (Pyrolysis) of Shale

The Task 18.0 team has completed some pyrolysis experiments after soaking the oil shale core in water over extended periods of time. At 400°C, the yields were surprisingly high (~ twice the yields without water). Team members are repeating these experiments to confirm the findings. The larger core (2.5 inch) experiments were also begun in this quarter, but problems with some equipment prevented completion of those tests. Parts to repeat these experiments were ordered.

Task 19.0 - Pore Scale Analysis of Oil Sands/Oil Shale Pyrolysis by X-ray Micro CT and LB Simulation

The main thrusts of Task 19.0 include 1) Computer Tomography (CT) characterization of the pore network structure for selected oil sand/oil shale resources, 2) Lattice Boltzmann (LB) simulation of flow through pore network structures to predict transport properties such as permeability, and 3) CT analysis of pore network structure during pyrolysis reactions at different temperatures. In this regard, drill cores (1.8 cm in diameter and 5 cm in length) from a Mahogany oil shale sample were selected for study. The drill core samples of Mahogany oil shale and the coke products after pyrolysis were provided by Professor Deo from Task 18.0 of this research program.

As the resolution and the techniques for 3-D geometric analysis have advanced in the last decade, it is now possible to map in detail the pore structure in 3-D digital space non-destructively using high-resolution x-ray microtomography (XMT) to describe features with sub-micrometer or higher resolution. The pore network structure of oil shale and of the residual products after pyrolysis were characterized

using XMT with 50 nm resolution. Figure 19 shows the 3-D volume rendered images from the reconstructed XMT data from a Mahogany oil shale drill core sample (MD-10). The 3-D image consists of 400x400x600 voxels (volume elements); the size of each voxel is 50x50x50 nm. Cracks and voids as small as 100 nm are observed inside the sample. In addition, grain structure and interfaces between grains are clearly visualized as shown in Figure 19.

Figure 19. Volume rendered images of Mahogany oil shale drill core sample MD-10 (20x20x30 μm). Gray scale level indicates variations in the X-ray attenuation coefficients, which depend on the density

and atomic number of material within voxel phase.

Figure 20. 3-D volume rendered image of mineral grains from Mahogany oil shale drill core sample

MD-10 (20x20x30 m).

Figure 21 shows the tri-planar and volume rendered images of the residual product (MD-8) after pyrolysis. Grain structure and voids between grains are clearly visualized with the use of the multiple transfer functions as shown in Figure 22. Pore network structure of the residual products after pyrolysis is shown in Figure 23.

Figure 21. Tri-planar and volume rendered images of Mahogany oil shale drill cores sample MD-8

(20x20x30 μm) after pyrolysis.

Figure 22. Grain structure and interfaces between the grains are clearly visualized with the use of multiple transfer functions for the residual product of the Mahogany oil shale core sample MD-8

(20x20x30 μm) after pyrolysis.

Figure 23. Pore network structure for the residual product of the Mahogany oil shale core sample MD-8 (20x20x30 μm) after pyrolysis.

Task 20.0 - Basin-wide Characterization of Oil Shale Resource in Utah and Examination of In-situ Production Models

The Task 20.0 team began piecing together a picture of the Uinta Basin by looking at log correlations. Cross sections shown in Figure 24 were compiled during the previous phase of this project.

A partial cross section from the study area in Figure 24 (Xsxn66) is shown in Figure 25. The Mahogany zone is fairly uniform in this interval. Team members have identified additional cores that they can work with in the region. Dr. Lauren Birgheier from the Energy and Geosciences Institute at the University of Utah has joined the team and will work with Utah Geological Survey scientists to describe these cores in order to better understand the important intervals and their spatial distribution.

Figure 24. Uinta Basin showing the study area and the cross sections completed in the previous phase of the project.

Figure 25. Partial crosssection Xsnx66.

Task 21.0 - Simulation, Validation, and Uncertainty Quantification of Oxy-Gas Combustion for CO2 Capture

During this quarter, researchers continued the work of adding oxy-gas combustion simulation capability to the team’s LES code. This work requires that an additional scalar equation be solved on the computational mesh. Initial simulations were used for debugging purposes. The code now appears to be stable. The next step is to perform model verification on different mesh resolutions using the CANMET geometry (Tan and Thambimuthu, 2002) to determine the appropriate discretization scheme for the subsequent simulations. In addition, a second key experimental dataset was identified. Obtained by the OXYFLAM project, it is a comprehensive set of data from oxy-natural gas burners in the thermal input range of 0.7-1.0 MW (Lallemant et al., 2000).

Task 22.0 – Effect of Oil Shale Processing on Water Compositions

Task 22.0 team members performed mass spectroscopic analyses of oil samples produced by oil shale pyrolysis with the purpose of determining if there are water soluble compounds in pyrolyzed oil. A set of compounds identified in the shale oil is tabulated in Table 8. The area percents in mass spectrometry do not necessarily correspond to weight percents but are good indicators of compound concentrations. There are several “paired” olefins (with a hydrogen removed from the normal alkane), alkyl benzenes and naphthalenes. Researchers are in the process of compiling water solubility values for some of these compounds.

Table 8. Compounds in shale oil (produced by pyrolysis) identified by gas chromatography/mass spectrometry.Compound Name Area Pct1-Heptene 0.6656Heptane 0.8031Toluene 0.3958Heptane, 2-methyl- 0.3451-Octene 0.9425Octane 1.327Cyclohexane, 1,1,3-trimethyl- 1.19461-Heptene, 2,6-dimethyl- 0.3626,6-Dimethylhepta-2,4-diene 1.4925Benzene, 1,3-dimethyl- 0.3581-Nonene 1.2313Nonane 1.5561Octane, 2,6-dimethyl- 0.3536Heptane, 3-ethyl-2-methyl- 0.3344Benzene, 1-ethyl-2-methyl- 0.3007Benzene, 1-ethyl-2-methyl- 0.35472-Octene, 2,6-dimethyl- 0.6464Benzene, 1,2,3-trimethyl- 0.3181Nonane, 4-methyl- 0.3256Cyclohexane, 1,2,3-trimethyl- 0.5361Benzene, 1,3,5-trimethyl- 0.5005Cyclopentene, 1,2,3,4,5-pentamethyl- 0.43671-Decene 1.63691H-Pyrrole, 2,3,5-trimethyl- 0.4588Decane 2.1214Benzene, 1,3,5-trimethyl- 1.1093

Table 8. Continued1-Decene, 4-methyl- 0.4368Decane, 4-methyl- 0.53022-Decene, 4-methyl-, (Z)- 0.4022Benzene, 1-methyl-4-(1-methylethyl)- 0.47682-Nonanone 0.36111-Undecene 1.8958Undecane 2.34681H-Pyrrole, 3-ethyl-2,4,5-trimethyl- 0.30332-Decanone 0.36771-Dodecene 1.6369Dodecane 2.4724Undecane, 2,6-dimethyl- 0.9896Cyclohexane, 2-butyl-1,1,3-trimethyl- 0.6023Octane, 2,3,7-trimethyl- 0.97481-Tridecene 1.46321-Octene, 3,7-dimethyl- 1.0221Tridecane 1.95921H-Indene, 2,3-dihydro-1,1,3-trimethyl- 0.3149Naphthalene, 1,2,3,4-tetrahydro-1,1,6-trimethyl- 1.1825Decane, 2-methyl- 0.96692-Tetradecene, (E)- 1.668Naphthalene, 2,7-dimethyl- 0.7599Tetradecane 2.2701Dodecane, 4-methyl- 2.59861-Pentadecene 1.2193Pentadecane 2.01761-Hexadecene 1.2674Hexadecane 2.7579Pentadecane, 2,6,10-trimethyl- 2.0637Heptadecane 4.07181-Octadecene 1.3424Octadecane 3.1172Hexadecane, 2,6,10,14-tetramethyl- 5.3445Nonadecane 3.2391Eicosane 3.3278Heneicosane 3.542Docosane 3.3521Heneicosane 3.344Tetracosane 2.4582Pentacosane 2.6183Hexacosane 2.3917Heptacosane 2.6406Octacosane 1.7755

Subtask 23.0 – Climate Change Legislation and Regulatory Gap Assessment

During the past quarter, the efforts of the Task 23.0 team continue to focus on establishing the framework and factual foundation for assessing the substance of what regulations will be necessary to facilitate commercial-scale CCS deployment. And we have continued to emphasize the two primary efforts we had begun in the prior quarterly report. First, we continue review of governmental reports, industry reports, environmental publications, and law review articles on CCS regulation and legal/policy problems related to CCS. Second, we are continuing to compile a comprehensive list identifying hundreds of industry players involved in CCS implementation and advocacy (including electric power companies, mining companies, major oil and gas companies, researchers, and think tanks). This summer, we plan to use this compilation of industry players to survey and assess their perspectives on key barriers to CCS deployment. We also are keenly monitoring the Obama administration's efforts and signals on CCS, as the new administration begins implementing its environmental policies.

Task 24.0 – Market Assessment of Heavy Oil, Oil Sands and Oil Shale Resources

In this quarter, the Task 24.0 team developed an outline for the assessment and began work on an economic impact analysis. The assessment will summarize the role of policy in unconventional fuel development; examine components necessary to create a viable unconventional fuels industry and analyze each component for technical, environmental, and economic barriers; and perform an economic impact analysis for three case studies using data collected for the components to inform the analysis. Michael Hogue, an economist working on the project, explored options for conducting an analysis of the economic impacts likely to follow from specific configurations of unconventional petroleum production. He presented these options at a meeting in early March. Based on the feedback he received, he initiated a study of those features of the concerned regions which are of particularly critical importance in conducting a precise impact analysis.

Subtask 24.1 - CO2 EmissionsDuring the past quarter, the Subtask 24.1 team continued gathering literature data, converting these data to common units and understanding the associated system boundaries. Table 9 shows greenhouse gas (GHG) emissions for several electricity generation technologies and liquid fuels. It includes life-cycle GHG emissions from CH4, CO2, and N2O. Table 9 will continue to be refined as the project progresses.

In cooperation with researchers from the OSSP and PEEP programs, we are developing an understanding of information sources and technologies of interest for oil sands and shale development. We have just begun collecting GHG emissions data for oil sands and shales.

Subtask 24.2 – Policy Analysis of the Canadian Oil Sands ExperienceDuring the past quarter, the subtask 24.2 team continued gathering available literature relevant to understanding of the political, industrial, and environmental factors that contributed to the development of the Canadian oil sands industry. The subtask 24.2 team has begun research related to air quality issues associated with domestic oil sands production and to the differences in water issues associated with Canadian and domestic oil sands production. We have also been monitoring developments related to potential greenhouse gas regulatory regimes, as well as policy statements made by the Obama administration relevant to the use and import of synthetic crude derived from Canadian oils sands, as well as Department of Interior positions regarding domestic development of unconventional fuels.

Table 9. Comparison of greenhouse gas emissions (g CO2 equivalent) for electricity generation from various technologies (not including any backup generation or storage facilities) and from

liquid fuels.

Electricity Generationg CO2

equiv/MJ Ref Liquid Fuelg CO2

equiv/MJRef

PC fired 270.9 1Gasoline 92 4

IGCC w/o CO2 capture 238 1Corn ethanol 71.9,

74-13554

IGCC with 90% CCS 33.7 1Corn ethanol + land-use change 177 4

NGCC 95.6 1Cellulosic ethanol 27 4

Hydro with dam 17.0 2Cellulosic ethanol +land-use change 138 4

Solar photovoltaic 50.2 2Coal to liquids +CCS 95.4 5

Wind farm 3.25 2 Coal to liquids w/o CCS 201 5PC: pulverized coal; IGCC: integrated gasification combined cycle; CCS: carbon capture and storage; NGCC: natural gas combined cycle.1 Carnegie-Mellon University (2002), Economic Input-Output Life Cycle Assessment: 2002, www.EIOLCA.net.2 Pacca and Horvath (2002). Environmental Science & Technology 36 (14):3194-3200.4 T. Searchinger et al. Science, Feb. 29 (2008).5 EPA OIT Greenhouse Gas Impacts, Office of Transportation and Air Quality, EPA420-F-07-035 April 2007.

Subtask 24.3 – Policy Analysis of Water Availability and Use Issues in the Context of Domestic Oil Shale and Sands DevelopmentDuring the past quarter, the subtask 24.3 team has focused on research related to projected non-oil shale related water use within the Uinta and Piceance basins (including proposed water development and reservoir projects) and examining the water rights available for commercial oil shale development within the Uinta and Piceance basins. We have also begun research on various theories of interstate surface waters allocation, recent legal developments related to produced water generated by coalbed methane development and the implications of those developments for in-situ oil shale development, and regulation of underground injection control wells under the Safe Drinking Water Act and applicability to in-situ oil shale development.

Task 25.0 – Repository of Data, Information and Software

Subtask 25.1 – Addition of New Materials to the RepositoryWith the aid of ICSE’s new computer professional and Institute librarian, we have completed an upgrade of the repository’s DSpace platform which will greatly enhance the reliability and speed of the repository. Approximately 400 full-text documents have been uploaded to the repository during the last quarter, in addition to the approximately 570 data sets added to the repository by the subtask 25.2 team. The Institute’s new librarian has been communicating with publishers to obtain permission to post full text versions of copyrighted documents and supervising an undergraduate student who is gathering additional documents for the repository from ICSE researchers

Subtask 25.2 – Improvement of Map Server Interface to RepositoryMichelle Kline at the Energy and Geoscience Institute at the University of Utah has been evaluating and implementing improvements to the map server and has coordinated the addition of geographically-

referenced well log data provided by the Utah Geological Survey. A spatial dataset consisting of approximately 570 Utah oil shale wells has been incorporated to the map, and the corresponding digitized Fischer assays for these wells are now housed in the repository. The subtask 25.2 team also has been assessing available water resource data and evaluating which water features will add the functionality to the map server.Subtask 25.3 – Water Solutions for Future Unconventional Fuel Development

The subtask 25.3 team completed model building for a preliminary water management model of the Uinta Basin. The PI, Steve Burian, also prepared and delivered a presentation at the Western U.S. Oil Sands Conference on February 27, 2009 in Salt Lake City.

MILESTONE STATUS

TABLE 10 shows the critical-path milestones and the planned completion dates.

Table 10. Milestone status.Milestone Planned Completion DateProject management plan completedOxy-coal combustion LES tool March 2010Validation data for oxy-fuel combustor

March 2010

Construction of the lab-scale CLC system

June 2009

Drop-tube experiments August 2009Comparison of LES results and validation data

March 2010

Assessment report March 2010Reservoir models March 2010Expanded repository March 2010Policy reports March 2010

ACCOMPLISHMENTS

Completing the CASE advisory board and scheduling the first board meeting. Recruiting two students to participate in the NETL internship program. Completing the design of the CLC reactor.

PROBLEMS OR DELAYS

Task 13 has been delayed while the vendor of the TGA attempts to make it operable. Task 18.0 experienced equipment problems that stalled the testing of larger oil shale core

samples. New parts for the equipment have been ordered.

REFERENCES

Lallemant, N., Breussin, F., Weber, R., Ekman, T., Dugue, J., Samaniego, J. M., Charon, O. Van Den Hoogen, A. J., Van Der Bemt, J., Fujisaki, W., Imanari, T., Nakamura, T., and Iino, K., “Flame structure, heat transfer and pollutant emissions characteristics of oxy-natural gas flames in the 0.7-1 MW thermal input range,” Journal of the Institute of Energy, vol. 73, No. 496, pp. 169-182, 2002.

Naveen K. Punati and James C. Sutherland. Application of an eulerian one dimensional turbulence model to simulation of turbulent jets. 6th US National Combustion meeting, 2009.

Smith, P. J., L.D. Smoot. B.S. Brewster, Pulverized Coal Gasification or Combustion in 2-Dimensions, DOE/METC/22059 Vol II (DE-AC21-85MC22059), December 1987.

Tan, Y., Douglas, M. A., and Thambimuthu, K. V., “CO2 capture using oxygen enhanced combustion strategies for natural gas power plants,” Fuel 81 (2002) 1007-1016.

Winans, R. E. et. al., Am. Chem. Soc. Div. Fuel Chemistry, 2008, 53 (1), 283.

RECENT AND UPCOMING PRESENTATIONS/PUBLICATIONS

Because of the overlap between contracts, this list includes work performed under DE-NT0005015 and DE-FC26-06NT42808.

Steve Burian, “Water Management for Oil Sand and Oil Shale Development in Utah: Challenges and Solutions.” Presentation given at the 2009 Western U.S. Oil Sands Conference, Salt Lake City, UT, February 27, 2009.

Milind Deo, “In Situ Production of Utah Oil Sands.” Presentation given at the 2009 Western U.S. Oil Sands Conference, February 27, Salt Lake City, UT.

E.G. Eddings, A. Sanchez, L. Wang, F. Mondragon “Pollutant Formation During Oxy-Coal Combustion”, Presentation at the Clearwater Coal Conference, June 1 - 8, 2008, Clearwater, FL.

E. Eyring, H.P. Wang, “Chemical structure of CuO-NiO/chabazite oxygen carrier in chemical-looping combustion”, Presentation at the ACS Meeting, Salt Lake City, UT, March 22-26, 2009.

M. D. Halling, I. S. O. Pimienta, J. C. Facelli, M. S. Solum, D. M. Grant, and R. J. Pugmire, “PAH's, Kerogen, and Asphaltene Structure and Molecular Modeling.” Invited presentation, Gordon Research Conference on Hydrocarbon Resources, January 11-16, 2009, Ventura, CA.

S. Li, K.J. Whitty, “Investigation of Coal Char-Slag Transition during Oxidation: Effect of Temperature and Residual Carbon, Energy & Fuels, 2009, 23, 1998 – 2005.

J. Pedel, J. Thornock, P.J. Smith, “ Modeling Coal Devolatization in Large Eddy Simulation of Oxy-Coal Combustion, Presentation will be made at the Annual Clearwater Coal Conference, June 1 - 8, 2008, Clearwater, FL.

S. O. Pimenta, J. C. Facelli, R. J. Pugmire, D. R. Locke, P. J. Chupas, K. W. Chapman, and R. E. Winans, “ Examining the Correlation Between Molecular Modeling and PDF Derived Structures of Green River Oil Shale Kerogen.” Presentation given at the 237th American Chemical Society Meeting, March 22-26, 2009, Salt Lake City, UT. Preprint Paper, American Chemical Society, Division of Fuel Chemistry, 2009, 54 (1).

C. Reid; J. Thornock; P. Smith, “Temporally and Spatially Resolved Calculations of a Reacting Coal Jet Using Large Eddy Simulations (LES) and Direct Quadrature Method of Moments (DQMOM)”, Clearwater Coal Conference, The 34th International Technical Conference on; Clean Coal Utilization & Fuel Systems Agenda ; May 31 - June 4, 2009; Clearwater, Florida, USA.

Arnold Reitze, "The Energy Industry Faces a Carbon Constrained World." Presentation given at the 2009 Western U.S. Oil Sands Conference, February 27, Salt Lake City, UT

John Ruple and Rober Keiter, “Unresolved Water Allocations in the Uinta and Piceance Basins.” Presentation will be given at “Critical Intersections for Energy & Water Law: New Challenges and Opportunities,” Calgary, Alberta, Canada, May 20-21, 2009.

John Ruple, "Water for Commercial Oil Shale Development in Utah: Opportunities to Create Legal Clarity" at the "Critical Intersections for Energy & Water Law: Exploring New Challenges and Opportunities" Presentation will be given at “Critical Intersections for Energy & Water Law: New Challenges and Opportunities,” Calgary, Alberta, Canada, May 20-21, 2009.

A. Sanchez, Fanor Mondragon, Eric G. Eddings "Fuel-Nitrogen Evolution During Fluidized Bed Oxy-Coal Combustion," presentation at the 20th International Conference on Fluidized Bed Combustion, Xi'an, China, May 18-20, 2009.

J.O.L. Wendt, “Oxy-coal combustion for retrofit to existing boliers: Issues, opportunities and challenges.” MIT Coal Retro-fit Symposium March 23, 2009.

J. Zhang, K. Kelly, E.G. Eddings, J.O.L. Wendt, “Oxy-coal Combustion Effects of PO2 on Coal-Jet Stability in O2/CO2 Environments, 16th International Flame Research Committee Annual Meeting, Boston, MA, June 8th -10th, 2009.

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