Jinlu Liu
Rice University
15 Papers
3 Citations
Jinlu Liu is an academic researcher from Rice University. The author has contributed to research in topics: Density functional theory & Chemistry. The author has an hindex of 8, co-authored 10 publications.
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Papers
Vapor−Liquid Interface of the Lennard-Jones Truncated and Shifted Fluid: Comparison of Molecular Simulation, Density Gradient Theory, and Density Functional Theory
TL;DR: In this article, three different approaches to model the vapor-liquid interface are used: molecular dynamics simulation, density gradient theory (DGT), and density functional theory (DFT), and the surface tension, pressure, and density profiles, including the oscillatory layering structure of the fluid at the interface, are investigated.
Competitive Sorption of CO2 with Gas Mixtures in Nanoporous Shale for Enhanced Gas Recovery from Density Functional Theory.
TL;DR: CO2 competitive sorption with shale gas under various conditions from simple to complex pore characteristics is studied using a molecular density functional theory (DFT) that reduces to perturbed chain-statistical associating fluid theory in the bulk fluid region.
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Thermodynamic Modeling of the Equilibrium Partitioning of Hydrocarbons in Nanoporous Kerogen Particles
Jinlu Liu,Walter G. Chapman +1 more
TL;DR: In unconventional shale, petroleum compounds are generated during kerogen maturation and chemical fractionation occurs between fluids that are expelled out of kerogen and retained within kerogen be....
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An Efficient Algorithm for Molecular Density Functional Theory in Cylindrical Geometry: Application to Interfacial Statistical Associating Fluid Theory (iSAFT)
TL;DR: This work presents an efficient numerical algorithm for the solution of molecular density functional theory (DFT) in cylindrical geometry to facilitate the study of how curvature affects the geometry.
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Adsorption in Purely Dispersive Systems from Molecular Simulation, Density Gradient Theory, and Density Functional Theory
TL;DR: In this paper, a thorough investigation of density functional theory and density gradient theory based on molecular simulation is presented, which allows a thorough validation of both theories, because the EOS separates repulsive and attractive free energy contributions consistently with the inhomogeneous theory.
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