Universal pairwise interatomic van der Waals potentials based on quantum Drude oscillators
Repulsive short-range and attractive long-range van der Waals (vdW) forces play an
appreciable role in the behavior of extended molecular systems. When using empirical force …
appreciable role in the behavior of extended molecular systems. When using empirical force …
Conformal analytical potential for all the rare gas dimers over the full range of internuclear distances
An analytical model for the potential between two rare gas atoms at distances between R= 0
to R→∞ is assumed to be conformal with the previously published potential for He 2 [J …
to R→∞ is assumed to be conformal with the previously published potential for He 2 [J …
[HTML][HTML] Solid–liquid coexistence of neon, argon, krypton, and xenon studied by simulations
The noble elements constitute the simplest group of atoms. At low temperatures or high
pressures, they freeze into the face-centered cubic (fcc) crystal structure (except helium) …
pressures, they freeze into the face-centered cubic (fcc) crystal structure (except helium) …
Direct simulation Monte Carlo method based on ab initio potential: Recovery of transport coefficients of multi-component mixtures of noble gases
F Sharipov - Physics of Fluids, 2022 - pubs.aip.org
The modeling of intermolecular collisions is the hardest and most time consuming part of the
direct simulation Monte Carlo (DSMC) method. In order to reduce the computational cost of …
direct simulation Monte Carlo (DSMC) method. In order to reduce the computational cost of …
Transport coefficients of helium-neon mixtures at low density computed from ab initio potentials
The viscosity, thermal conductivity, diffusion coefficient, and thermal diffusion factor of helium-
neon mixtures at low density are calculated for a wide range of temperature and for various …
neon mixtures at low density are calculated for a wide range of temperature and for various …
Microwave spectroscopy of ternary and quaternary van der Waals clusters
The study of weakly bound complexes and clusters promises to provide a bridge between
the properties of isolated molecules and those of dense phases. We describe briefly the …
the properties of isolated molecules and those of dense phases. We describe briefly the …
Impact of Combination Rules, Level of Theory, and Potential Function on the Modeling of Gas-and Condensed-Phase Properties of Noble Gases
K Kriz, PJ van Maaren… - Journal of Chemical …, 2024 - ACS Publications
The systems of noble gases are particularly instructive for molecular modeling due to the
elemental nature of their interactions. They do not normally form bonds nor possess a …
elemental nature of their interactions. They do not normally form bonds nor possess a …
Transport coefficients of argon and its mixtures with helium and neon at low density based ab initio potentials
The transport coefficients, such as viscosity, thermal conductivity, diffusion coefficient and
thermal diffusion factor of helium-argon and neon-argon mixtures at low density are …
thermal diffusion factor of helium-argon and neon-argon mixtures at low density are …
Transport coefficients of multi-component mixtures of noble gases based on ab initio potentials: Viscosity and thermal conductivity
The viscosity and thermal conductivity of binary, ternary, and quaternary mixtures of helium,
neon, argon, and krypton at low density are computed for wide ranges of temperatures and …
neon, argon, and krypton at low density are computed for wide ranges of temperatures and …
Can density functional theory be trusted for high-order electric properties? The case of hydrogen-bonded complexes
This work reports on an extensive assessment of the performance of a wide palette of
density functional approximations in predicting the (high-order) electric properties of …
density functional approximations in predicting the (high-order) electric properties of …