4.3 Article

Equilibrium thermodynamic properties of Lennard-Jones fluid mixtures from a single-component effective fluid model

Related references

Note: Only part of the references are listed.
Article Chemistry, Physical

Influence of dispersive long-range interactions on transport and excess properties of simple mixtures

David Fertig et al.

Summary: The influence of dispersive long-range interactions on liquid bulk phase transport and excess properties of binary Lennard-Jones mixtures was studied. The results showed that the self-diffusion and mutual diffusion coefficients were significantly affected by the dispersive long-range interactions, while the shear viscosity and thermal conductivity were hardly affected. The composition dependency of the investigated properties was practically unaffected by the dispersive long-range interactions.

MOLECULAR PHYSICS (2023)

Article Chemistry, Physical

On the choice of the effective diameter in the high-temperature expansion for the Lennard-Jones fluid

B. P. Akhouri et al.

Summary: A third-order perturbation theory is applied within the high temperature expansion framework, using perturbation terms obtained from computer simulation, to test the effectiveness of several methods suggested in previous studies for determining the effective hard-sphere diameter in the Lennard-Jones fluid. The classical Barker-Henderson prescription is found to provide the best accuracy overall when compared to available simulation data for excess energy, equation of state, and liquid-vapor coexistence densities.

MOLECULAR PHYSICS (2022)

Article Physics, Multidisciplinary

Thermodynamic properties of Ar, Kr and Xe from a Monte Carlo-based perturbation theory with an effective two-body Lennard-Jones potential

B. P. Akhouri et al.

Summary: In this study, a third-order perturbation theory is used to investigate the equilibrium properties of Ar, Kr, and Xe. The results show that an effective two-body Lennard-Jones potential incorporating the main contribution of the three-body interactions can accurately describe their behavior, especially at supercritical temperatures and in liquid-vapor coexistence.

PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS (2022)

Article Chemistry, Physical

Thermodynamic properties of hard-core attractive Yukawa fluids: Single-component monomers, binary mixtures and chains

B. P. Akhouri et al.

Summary: This study determines the first three perturbation terms in the inverse temperature expansion of the Helmholtz free energy of hard-core attractive Yukawa (HCAY) monomer fluids through computer simulation. The resulting perturbation theory accurately predicts the equation of state, excess energy, and liquid-vapour coexistence densities in excellent agreement with simulation data. Furthermore, the theory is extended to HCAY binary mixtures by mapping the mixture to an effective single-component fluid, and also provides satisfactory results for HCAY chain fluids when combined with a version of the Wertheim thermodynamic perturbation theory (TPT).

JOURNAL OF MOLECULAR LIQUIDS (2021)

Article Chemistry, Physical

Square-well mixtures revisited: computer simulation, mixing rules and one-fluid theory

B. P. Akhouri et al.

MOLECULAR SIMULATION (2020)

Review Thermodynamics

Review and comparison of equations of state for the Lennard-Jones fluid

Simon Stephan et al.

FLUID PHASE EQUILIBRIA (2020)

Article Chemistry, Physical

Interfacial properties of binary Lennard-Jones mixtures by molecular simulation and density gradient theory

Simon Stephan et al.

JOURNAL OF CHEMICAL PHYSICS (2019)

Article Chemistry, Medicinal

Thermophysical Properties of the Lennard-Jones Fluid: Database and Data Assessment

Simon Stephan et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2019)

Article Thermodynamics

Thermodynamic analysis of Lennard-Jones binary mixtures using Kirkwood-Buff theory

Aikaterini A. Galata et al.

FLUID PHASE EQUILIBRIA (2018)

Article Physics, Multidisciplinary

Thermodynamic properties of diamond and wurtzite model fluids from computer simulation and thermodynamit perturbation theory

S. Zhou et al.

PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS (2018)

Article Chemistry, Physical

Generalized coupling parameter expansion: Application to square well and Lennard-Jones fluids

A. Sai Venkata Ramana

JOURNAL OF CHEMICAL PHYSICS (2013)

Article Physics, Fluids & Plasmas

Coupling-parameter expansion in thermodynamic perturbation theory

A. Sai Venkata Ramana et al.

PHYSICAL REVIEW E (2013)

Article Chemistry, Physical

Optimized equation of the state of the square-well fluid of variable range based on a fourth-order free-energy expansion

Rodolfo Espindola-Heredia et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

Article Chemistry, Physical

Improvement on macroscopic compressibility approximation and beyond

Shiqi Zhou

JOURNAL OF CHEMICAL PHYSICS (2006)

Article Physics, Fluids & Plasmas

Thermodynamic perturbation theory in fluid statistical mechanics

Shiqi Zhou

PHYSICAL REVIEW E (2006)

Article Chemistry, Physical

Accurate equation of state of the hard sphere fluid in stable and metastable regions

J Kolafa et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2004)

Article Chemistry, Physical

Perturbation theory for mixtures of discrete potential fluids

A Vidales et al.

MOLECULAR PHYSICS (2001)