molecular simulation of fluid phase student(s): bikai jin ......bikai j., hadi n. (2016). phase...

Molecular Simulation of Fluid Phase

Behavior in Shale Systems

OBJECTIVE SIGNIFICANCE

APPROACHACHIEVEMENTS

In this project, we will use molecularsimulation to accurately model the effectof solid-fluid and fluid-fluid interactionsin shale, and calculate the confinedphase behavior.

1: Liquid-vapor phase coexistence ofpure substance;

2: Liquid-vapor phase coexistence ofmulti-component fluid;

3: Simulation of PVT properties forhydrocarbons in model I (slit poremodel) with unique diameters;

4: Repeating above processes in modelII (cylindrical pore model) byconsidering different pore sizedistributions.

1. Single-component fluid:

2. Two-component fluid:

3. Multi-component fluid:

5. Under confinement:

1) Critical density is increasedwhile critical temperature isreduced for pure fluid;

2) Critical density is increasedwhile C1 composition is reducedfor C1/C2 system;

3) Critical density is increasedwhile C3 composition is reducedfor C1/C3/nC5 mixture;

6. A new method is developed formulti-component fluid simulation.

4. PublicationBikai J., Hadi N. (2016). Phase behavior of multi-component hydrocarbon systems in

nano-pores using gauge-GCMC molecular simulation, Fluid Phase Equilibria, 425: 324-334.

Student(s): Bikai Jin jinbikai@tamu.eduAdvisor(s): Hadi Nasrabadi hadi.nasrabadi@tamu.eduGroup Web: http://www.hadinasrabadi.com/

ACKNOWLEDGEMENTS

All computations are supported by TexasA&M High Performance ResearchComputing

1. Ada cluster in HPRC is used;

2. Open source code Towhee andGOMC are used in this project;

3. Typical job size:

20 jobs / 20 cores, 22 MBmemory

3 hour per million Monte Carlosteps

4. Liquid-vapor phases coexistencein nano pore;