Calculation of cross second virial coefficients using ab initio intermolecular potential energy surfaces for dimer H2-N2
Sign Up to like & getrecommendations! Published in 2019 at "Chemical Physics"
DOI: 10.1016/j.chemphys.2018.10.016
Abstract: Abstract The ab initio intermolecular pair potentials of dimer H2-N2 were calculated from all constructed orientations, using the level of the theory CCSD(T) and basis sets aug-cc-pVmZ (m = 2, 3, 4, 23, 24, 34). The complete… read more here.
Keywords: basis sets; intermolecular potential; second virial; cross second ... See more keywords
Empirical correlations for second virial coefficients of associated and quantum fluids covering a wide temperature range
Sign Up to like & getrecommendations! Published in 2021 at "Fluid Phase Equilibria"
DOI: 10.1016/j.fluid.2021.113133
Abstract: Abstract Characterizing interactions between two molecules, the second virial coefficient is of great value in calculating the effect of the real-fluid imperfection. The corresponding-state principle followed, the second-virial-coefficient correlation proposed in our previous work was… read more here.
Keywords: quantum fluids; associated quantum; correlations second; temperature ... See more keywords
Reference Values for the Cross Second Virial Coefficients and Dilute Gas Binary Diffusion Coefficients of the Systems (H2O + O2) and (H2O + Air) from First Principles
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Chemical & Engineering Data"
DOI: 10.1021/acs.jced.0c00465
Abstract: The cross second virial coefficients and dilute gas binary diffusion coefficients of water (H2O) in oxygen (O2) and air were predicted with high accuracy for temperatures up to 2000 K using statist... read more here.
Keywords: dilute gas; second virial; virial coefficients; gas binary ... See more keywords
Virial coefficients of the additive hard-sphere binary mixtures up to the eighth
Sign Up to like & getrecommendations! Published in 2017 at "Molecular Physics"
DOI: 10.1080/00268976.2016.1226441
Abstract: ABSTRACT The fifth to eighth virial coefficients of the additive hard-sphere binary mixtures are accurately calculated in the whole range of sphere diameter ratios. Calculations are based on an extension of the technique for topological… read more here.
Keywords: coefficients additive; virial coefficients; additive hard; hard sphere ... See more keywords
Quantum virial coefficients of molecular nitrogen
Sign Up to like & getrecommendations! Published in 2017 at "Molecular Physics"
DOI: 10.1080/00268976.2017.1290842
Abstract: ABSTRACT We report virial coefficients up to third order in density for molecular nitrogen, investigating 103 temperatures in the range (15 K, 3000 K). All calculations are based on an ab initio-based potential taken from… read more here.
Keywords: quantum virial; molecular nitrogen; virial coefficients; order ... See more keywords
Dispersion of the Rayleigh light-scattering virial coefficients and polarisability anisotropy of CO2
Sign Up to like & getrecommendations! Published in 2019 at "Molecular Physics"
DOI: 10.1080/00268976.2018.1510143
Abstract: ABSTRACT Measurements are reported of the depolarisation ratio for Rayleigh scattering by CO for gas pressures up to 5.1 MPa at the wavelength 632.8 nm. The first, second and third light-scattering virial coefficients are extracted, and compared… read more here.
Keywords: light scattering; virial coefficients; polarisability anisotropy; scattering virial ... See more keywords
Evaluation of second osmotic virial coefficients from molecular simulation following scaled-particle theory
Sign Up to like & getrecommendations! Published in 2019 at "Molecular Simulation"
DOI: 10.1080/08927022.2019.1639698
Abstract: ABSTRACT We report a scaled particle theory-based method for evaluation of second osmotic virial coefficients from molecular simulations of dilute species in solution. In this method, we evaluate the work associated with growing a cavity… read more here.
Keywords: second osmotic; osmotic virial; particle theory; virial coefficients ... See more keywords
Virial coefficients of hard, homonuclear dumbbells in two- to four-dimensional Euclidean spaces.
Sign Up to like & getrecommendations! Published in 2023 at "Physical review. E"
DOI: 10.1103/physreve.107.024129
Abstract: We calculated virial coefficients up to the eighth order for hard dumbbells in two-, three-, and four-dimensional Euclidean spaces employing Mayer-sampling Monte Carlo simulations. We improved and extended available data in two dimensions, provide virial… read more here.
Keywords: virial coefficients; four dimensional; dimensional euclidean; euclidean spaces ... See more keywords