molecular simulation of fluid phase student(s): bikai jin ......bikai j., hadi n. (2016). phase...
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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 [email protected](s): Hadi Nasrabadi [email protected] 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;