Computer modelling of the surface tension of the gas–liquid and liquid–liquid interface
A Ghoufi, P Malfreyt, DJ Tildesley - Chemical Society Reviews, 2016 - pubs.rsc.org
This review presents the state of the art in molecular simulations of interfacial systems and of
the calculation of the surface tension from the underlying intermolecular potential. We …
the calculation of the surface tension from the underlying intermolecular potential. We …
[HTML][HTML] On the history of key empirical intermolecular potentials
J Fischer, M Wendland - Fluid Phase Equilibria, 2023 - Elsevier
Intermolecular potentials are considered which were suggested between 1903 and 1971.
These comprise the Mie potentials, the Lennard-Jones potentials, the Kihara potential, the …
These comprise the Mie potentials, the Lennard-Jones potentials, the Kihara potential, the …
Prediction, determination and validation of phase diagrams via the global study of energy landscapes
JC Schön, M Jansen - International Journal of Materials Research, 2009 - degruyter.com
Traditionally, the determination of phase diagrams has followed the inductive paradigm,
where experimental observations provide the phase boundaries in more or less detail and …
where experimental observations provide the phase boundaries in more or less detail and …
Ab initio potential energy curve for the neon atom pair and thermophysical properties of the dilute neon gas. I. Neon–neon interatomic potential and rovibrational …
R Hellmann, E Bich, E Vogel - Molecular Physics, 2008 - Taylor & Francis
A neon–neon interatomic potential energy curve was derived from quantum-mechanical ab
initio calculations using basis sets of up to t-aug-cc-pV6Z quality supplemented with bond …
initio calculations using basis sets of up to t-aug-cc-pV6Z quality supplemented with bond …
[图书][B] High-pressure fluid phase equilibria: phenomenology and computation
UK Deiters, T Kraska - 2023 - books.google.com
High pressures play a more and more important role in modern technology. Examples are
the supercritical fluid extraction of medical drugs and dyes from biological material, the …
the supercritical fluid extraction of medical drugs and dyes from biological material, the …
Two-body interatomic potentials for He, Ne, Ar, Kr, and Xe from ab initio data
UK Deiters, RJ Sadus - The Journal of Chemical Physics, 2019 - pubs.aip.org
A new method is reported for developing accurate two-body interatomic potentials from
existing ab initio data. The method avoids the computational complexity of alternative …
existing ab initio data. The method avoids the computational complexity of alternative …
Thermodynamic properties of argon from Monte Carlo simulations using ab initio potentials
P Ströker, R Hellmann, K Meier - Physical Review E, 2022 - APS
Ten different thermodynamic properties of the noble gas argon in the liquid and supercritical
regions were obtained from semiclassical Monte Carlo simulations in the isothermal-isobaric …
regions were obtained from semiclassical Monte Carlo simulations in the isothermal-isobaric …
[HTML][HTML] Optimized Mie potentials for phase equilibria: Application to noble gases and their mixtures with n-alkanes
JR Mick, M Soroush Barhaghi, B Jackman… - The Journal of …, 2015 - pubs.aip.org
Transferrable force fields, based on n-6 Mie potentials, are presented for noble gases. By
tuning the repulsive exponent, ni, it is possible to simultaneously reproduce experimental …
tuning the repulsive exponent, ni, it is possible to simultaneously reproduce experimental …
[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) …
Interatomic interactions responsible for the solid–liquid and vapor–liquid phase equilibria of neon
UK Deiters, RJ Sadus - The Journal of Physical Chemistry B, 2021 - ACS Publications
The role of interatomic interactions on the solid–liquid and vapor–liquid equilibria of neon is
investigated via molecular simulation using a combination of two-body ab initio, three-body …
investigated via molecular simulation using a combination of two-body ab initio, three-body …