Statistical theory of condensation—Advances and challenges
The statistical theory of condensation remains an open interdisciplinary problem for more
than a century. There are only an extremely limited number of specific theoretical examples …
than a century. There are only an extremely limited number of specific theoretical examples …
Configuration-sampling-based surrogate models for rapid parameterization of non-bonded interactions
In this study, we present an approach for rapid force field parameterization and uncertainty
quantification of the non-bonded interaction parameters for classical force fields. The …
quantification of the non-bonded interaction parameters for classical force fields. The …
[HTML][HTML] Eighth to sixteenth virial coefficients of the Lennard-Jones model
We calculated virial coefficients BN, 8≤ N≤ 16, of the Lennard-Jones (LJ) model using both
the Mayer-sampling Monte Carlo method and direct generation of configurations, with …
the Mayer-sampling Monte Carlo method and direct generation of configurations, with …
Computation of high-order virial coefficients in high-dimensional hard-sphere fluids by Mayer sampling
The Mayer sampling method was used to compute the virial coefficients of high-dimensional
hard-sphere fluids. The first 64 virial coefficients for dimensions 12< D⩽ 100 were obtained …
hard-sphere fluids. The first 64 virial coefficients for dimensions 12< D⩽ 100 were obtained …
Adequacy of the virial equation of state and cluster expansion
MV Ushcats - Physical Review E—Statistical, Nonlinear, and Soft …, 2013 - APS
The limits for the accuracy of the virial expansion and the problem of its divergence have
been investigated using the exact cluster expansion of the configuration integral. In the …
been investigated using the exact cluster expansion of the configuration integral. In the …
Nonadditive three-body potential and third to eighth virial coefficients of carbon dioxide
R Hellmann - The Journal of Chemical Physics, 2017 - pubs.aip.org
A new nonadditive three-body interaction potential for carbon dioxide was determined from
supermolecular ab initio calculations up to the coupled cluster with single, double, and …
supermolecular ab initio calculations up to the coupled cluster with single, double, and …
Condensation of the Lennard-Jones fluid on the basis of the Gibbs single-phase approach
MV Ushcats - The Journal of Chemical Physics, 2013 - pubs.aip.org
An accurate expression for the cluster expansion of the configuration integral has been
considered based on the Gibbs single-phase approach without additional assumptions and …
considered based on the Gibbs single-phase approach without additional assumptions and …
[HTML][HTML] An EOS for the Lennard-Jones fluid: A virial expansion approach
M Gottschalk - AIP Advances, 2019 - pubs.aip.org
A large number (> 30 000) of Monte Carlo simulations in range of 0.002–1.41 ρ* and T*≤ 25
(* for reduced, dimensionless) was performed, producing a dense grid of state points for the …
(* for reduced, dimensionless) was performed, producing a dense grid of state points for the …
The Uhlenbeck-Ford model: Exact virial coefficients and application as a reference system in fluid-phase free-energy calculations
The Uhlenbeck-Ford (UF) model was originally proposed for the theoretical study of
imperfect gases, given that all its virial coefficients can be evaluated exactly, in principle …
imperfect gases, given that all its virial coefficients can be evaluated exactly, in principle …
[HTML][HTML] Communication: Low-temperature approximation of the virial series for the Lennard-Jones and modified Lennard-Jones models
MV Ushcats - The Journal of Chemical Physics, 2014 - pubs.aip.org
The regularity of the existing data on the virial coefficients for the Lennard-Jones and
modified Lennard-Jones models has allowed a rough extrapolation to the coefficients of …
modified Lennard-Jones models has allowed a rough extrapolation to the coefficients of …