The phase‐behavior of Lennard‐Jones mixtures with nonadditive hard cores: Comparison between molecular dynamic calculations and perturbation theory

1992 ◽  
Vol 97 (11) ◽  
pp. 8561-8567 ◽  
Author(s):  
H. M. Schaink ◽  
C. Hoheisel
Keyword(s):  
Perturbation Theory ◽  
Phase Behavior ◽  
Molecular Dynamic ◽  
Lennard Jones

scholarly journals The Effect of Topology on Phase Behavior under Confinement

Processes ◽  
2021 ◽  
Vol 9 (7) ◽  
pp. 1220
Author(s):  
Arnout M. P. Boelens ◽  
Hamdi A. Tchelepi
Keyword(s):  
Phase Behavior ◽  
Density Functional ◽  
Capillary Condensation ◽  
Good Description ◽  
Functional Theory ◽  
Minkowski Functionals ◽  
First Order ◽  
Lennard Jones ◽  
And Topology ◽  
First Order Transition

This work studies how morphology (i.e., the shape of a structure) and topology (i.e., how different structures are connected) influence wall adsorption and capillary condensation under tight confinement. Numerical simulations based on classical density functional theory (cDFT) are run for a wide variety of geometries using both hard-sphere and Lennard-Jones fluids. These cDFT computations are compared to results obtained using the Minkowski functionals. It is found that the Minkowski functionals can provide a good description of the behavior of Lennard-Jones fluids down to small system sizes. In addition, through decomposition of the free energy, the Minkowski functionals provide a good framework to better understand what are the dominant contributions to the phase behavior of a system. Lastly, while studying the phase envelope shift as a function of the Minkowski functionals it is found that topology has a different effect depending on whether the phase transition under consideration is a continuous or a discrete (first-order) transition.

A general iterative time-independent perturbation theory

1985 ◽  
Vol 63 (9) ◽  
pp. 1157-1161 ◽  
Author(s):  
F. Castaño ◽  
L. Laín ◽  
M. N. Sanchez ◽  
A. Torre
Keyword(s):  
Perturbation Theory ◽  
Power Series ◽  
Iterative Method ◽  
Perturbation Methods ◽  
Lennard Jones ◽  
Insight Into ◽  
Considerable Insight

An iterative method for time-independent perturbation theory is presented. Lennard-Jones–Brillouin–Wigner (LBW) and Rayleigh–Schrödinger (RS) power series are shown to be particular cases of the iteration and the combined expansion–iteration. Improvements in convergence of the power series are suggested and analyzed.The iterative method gives considerable insight into the nature and relative convergence of the currently used time-independent perturbation methods.

Phase behavior of Lennard-Jones fluids in pores formed between two cylindrical walls

2002 ◽  
Vol 208 (1-3) ◽  
pp. 199-209 ◽  
Author(s):  
J. Reszko-Zygmunt ◽  
W. Rżysko ◽  
S. Sokołowski ◽  
Z. Sokołowska
Keyword(s):  
Phase Behavior ◽  
Lennard Jones

Thermodynamic properties of the Lennard-Jones FCC solid: perturbation theory parameterisation and Monte Carlo simulation

2019 ◽  
Vol 118 (1) ◽  
pp. e1582813 ◽  
Author(s):  
Mostafa Abolala ◽  
Kiana Peyvandi ◽  
Farshad Varaminian ◽  
Seyed Majid Hashemianzadeh
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Perturbation Theory ◽  
Thermodynamic Properties ◽  
Lennard Jones

scholarly journals Phase behavior of Lennard-Jones particles in two dimensions

2020 ◽  
Vol 102 (6) ◽  
Author(s):  
Yan-Wei Li ◽  
Massimo Pica Ciamarra
Keyword(s):  
Phase Behavior ◽  
Two Dimensions ◽  
Lennard Jones
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