Phase separation in confined systems
We review the current state of knowledge of phase separation and phase equilibria in
porous materials. Our emphasis is on fundamental studies of simple fluids (composed of …
porous materials. Our emphasis is on fundamental studies of simple fluids (composed of …
Effects of confinement on freezing and melting
We present a review of experimental, theoretical, and molecular simulation studies of
confinement effects on freezing and melting. We consider both simple and more complex …
confinement effects on freezing and melting. We consider both simple and more complex …
Modeling and simulations of polymers: a roadmap
TE Gartner III, A Jayaraman - Macromolecules, 2019 - ACS Publications
Molecular modeling and simulations are invaluable tools for the polymer science and
engineering community. These computational approaches enable predictions and provide …
engineering community. These computational approaches enable predictions and provide …
Carbon dioxide's liquid-vapor coexistence curve and critical properties as predicted by a simple molecular model
JG Harris, KH Yung - The Journal of Physical Chemistry, 1995 - ACS Publications
We present a simple site-based intermolecular potential model for carbon dioxide (the EPM
model). It uses point charges and Lennard-Jones interactions centered at each atom. The …
model). It uses point charges and Lennard-Jones interactions centered at each atom. The …
Nonequilibrium phase transitions in lattice models
Nonequilibrium Phase Transitions in Lattice Models - NASA/ADS Now on home page ads icon
ads Enable full ADS view NASA/ADS Nonequilibrium Phase Transitions in Lattice Models …
ads Enable full ADS view NASA/ADS Nonequilibrium Phase Transitions in Lattice Models …
Applications of Monte Carlo methods to statistical physics
K Binder - Reports on Progress in Physics, 1997 - iopscience.iop.org
An introductory review of the Monte Carlo method for the statistical mechanics of condensed
matter systems is given. Basic principles (random number generation, simple sampling …
matter systems is given. Basic principles (random number generation, simple sampling …
Direct evaluation of phase coexistence by molecular simulation via integration along the saturation line
DA Kofke - The Journal of chemical physics, 1993 - pubs.aip.org
Thermodynamic integration along a path that coincides with the saturation line is proposed
as an efficient means for evaluation of phase equilibria by molecular simulation. The …
as an efficient means for evaluation of phase equilibria by molecular simulation. The …
Thermodynamic behaviour of homonuclear and heteronuclear Lennard-Jones chains with association sites from simulation and theory
J Felipe - Molecular Physics, 1997 - Taylor & Francis
Monte Carlo simulation and theoretical results are presented for mixtures of associating and
non-associating Lennard-Jones chains. The molecular model accounts explicitly for …
non-associating Lennard-Jones chains. The molecular model accounts explicitly for …
[图书][B] Molecular simulation of fluids
RJ Sadus - 2002 - books.google.com
Page 1 Molecular Simulation of Fluids Theory, Algorithms and Object-Orientation Simulation
Monte Carlo Ensemble {abstract} 2.0 1.5 ab C 1.0- 0.5 u* NVE_Ensemble 0.0 -0.5 T Atom …
Monte Carlo Ensemble {abstract} 2.0 1.5 ab C 1.0- 0.5 u* NVE_Ensemble 0.0 -0.5 T Atom …
[图书][B] Microcanonical thermodynamics: phase transitions in" small" systems
DHE Gross - 2001 - books.google.com
Boltzmann''s formula S= In [W (E)] defines the microcanonical ensemble. The usual
textbooks on statistical mechanics start with the microensemble but rather quickly switch to …
textbooks on statistical mechanics start with the microensemble but rather quickly switch to …