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

@article{Stephan2020ReviewAC,
  title={Review and comparison of equations of state for the Lennard-Jones fluid},
  author={Simon Stephan and Jens Staubach and Hans Hasse},
  journal={Fluid Phase Equilibria},
  year={2020}
}
Characteristic Curves of the Lennard-Jones Fluid
TLDR
Physically based, empirical, and semi-theoretical LJ EOS were examined regarding their performance on Brown’s characteristic curves and characteristic state points and the second and third virial coefficient of the LJ fluid was investigated.
Thermophysical Properties of the Lennard-Jones Fluid: Database and Data Assessment
TLDR
Literature data on the thermophysical properties of the Lennard-Jones fluid, which were sampled with molecular dynamics and Monte Carlo simulations, were reviewed and assessed and included in a database, which is made available in the Supporting Information.
The Line of Ideal Isothermal Compressibility.
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We have considered the line along which the values of the isothermal compressibility of a system are the same as they would be for an ideal gas. It was called the κT line. Various substances and
Influence of dispersive long-range interactions on properties of vapour–liquid equilibria and interfaces of binary Lennard-Jones mixtures
The influence of dispersive long-range interactions on properties of vapour–liquid equilibria and interfaces of six binary Lennard-Jones (LJ) mixtures was studied by molecular dynamics (MD)
A revisit of the density gradient theory and the mean field theory for the vapor-liquid interface system
In this work we define a mean-field crossover generated by the Maxwell construction as the dividing interface for the vapor-liquid interface area. A highly accurate density-profile equation is thus
Mass transfer through vapour–liquid interfaces: a molecular dynamics simulation study
ABSTRACT A quasi-stationary molecular dynamics simulation method for studying mass transfer through vapour–liquid interfaces of mixtures driven by gradients of the chemical potential based on the
Reproducibility of atomistic friction computer experiments: a molecular dynamics simulation study
ABSTRACT The elementary processes of friction in contact processes of two solid bodies occur on the nanoscale and are difficult to study experimentally. Therefore, molecular dynamics simulations are
The mean-field dividing interface is united with the Widom line
We define a mean-field crossover generated by the Maxwell construction as the dividing interface for the vaporliquid interface area and a highly accurate density-profile equation is thus derived. By
Evaluation of numerous J-, K-, L-, M-, and N-integrals used in perturbation theory
Following Barker, Pople and Gubbins & Gray, the u-expansion of the perturbation theory, used for developing equations of state for fluids, requires sets of J-, K-, L-, M-, and N-integrals as a
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Fluid properties from equations of state compared with direct molecular simulations for the Lennard-Jones system
Evaluation of the fluid properties obtained from thermodynamic derivatives is a critical test for any equation of state, especially in the vicinity of the critical point. This is a state region of
Characteristic Curves of the Lennard-Jones Fluid
TLDR
Physically based, empirical, and semi-theoretical LJ EOS were examined regarding their performance on Brown’s characteristic curves and characteristic state points and the second and third virial coefficient of the LJ fluid was investigated.
An accurate Van der Waals-type equation of state for the Lennard-Jones fluid
A new equation of state (EOS) is proposed for the Helmholtz energyF of the Lennard Jones fluid which represents the thermodynamic properties over a wide range of temperatures and densities. The EOS
AN EQUATION OF STATE FOR REAL FLUIDS BASED ON THE LENNARD-JONES POTENTIAL
A new set of constants for the modified Benedict−Webb−Rubin (MBWR) equation based on the Lennard-Jones (LJ) potential were obtained in the temperature range T* = 0.45 to T* = 6.0 by supplementing
The Lennard-Jones Fluid in the Liquid-Vapour Critical Region
The equation of state of the Lennard-Jones (LJ) fluid in the liquid-vapour (LV) critical region is investigated by Molecular Dynamics simulation (MD). The calculated pressure (P ) and chemical
The Lennard-Jones equation of state revisited
We review the existing simulation data and equations of state for the Lennard-Jones (LJ) fluid, and present new simulation results for both the cut and shifted and the full LJ potential. New
Statistical substantiation of the van der Waals theory of inhomogeneous fluids.
TLDR
It is shown that taking into account terms proportional to (nablarho)(4) leaves no way of obtaining agreement between the theory and simulation data, while taking into consideration of terms proportionately to ( nablar Ho)(6) makes it possible to describe with adequate accuracy all the properties of a flat interface in the temperature range from the triple to the critical point.
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