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Revisiting Many-Body Interaction Heat Current and Thermal Conductivity Calculations Using the Moment Tensor Potential/LAMMPS Interface. [PDF]
J Chem Theory ComputTai ST, Wang C, Cheng R, Chen Y.
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Scalable machine learning approach to light induced order disorder phase transitions with ab initio accuracy. [PDF]
NPJ Comput MaterCorradini A, Marini G, Calandra M.
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Computation of virial coefficients from integral equations
The Journal of Chemical Physics, 2015A polynomial-time method of computing the virial coefficients from an integral equation framework is presented. The method computes the truncated density expansions of the correlation functions by series transformations, and then extracts the virial coefficients from the density components.
Cheng Zhang +2 more
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Application of the osmotic virial equation in cryobiology
Cryobiology, 2010The multisolute osmotic virial equation is the only multisolute thermodynamic solution theory that has been derived from first principles and can make predictions of multisolute solution behaviour in the absence of multisolute solution data. Other solution theories either (i) include simplifying assumptions that do not take into account the ...
Elliott, J. A. +2 more
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Virial coefficients from equation of state
Journal of Molecular Liquids, 2003Abstract This paper presents the theoretical prediction of second, third and fourth virial coefficients of linear hard chain molecules employing equations of state. The equations of state are determined through statistical associating fluid theory (SAFT).
Vivek Kumar Singh, K.N. Khanna
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Modified Virial Expansion and the Equation of State
Russian Journal of Mathematical Physics, 2021We propose a new method for constructing the virial series, in which the expansion in terms of the density is carried out along the line of the unit compressibility factor. This approach greatly simplifies the form of high-order virial coefficients and allows us, by extrapolation, to sum up the entire virial series and obtain the corresponding equation
E. M. Apfelbaum, V. S. Vorob’ev
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A generalized quantum virial equation
Journal of Physics A: Mathematical and General, 1977A method, similar to the one previously used by the author in his derivation of a generalized classical virial theorem (see ibid., vol.10, no.4, p.507 (1977)), is used to derive a generalized quantum virial equation. This equation is applicable to any part of a larger system of particles.
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Virial equation of state of nonpolar gases
Journal of engineering physics, 1984An equation of state is studied in which the second and third virial coefficients are calculated theoretically and an empirical expression is used for the fourth virial coefficient. It is shown that this equation of state describes the experimental data on the compressibility of nonpolar gases for T ⩾ 0.7TB and ρ⩽ 0.8pcr.
N. A. Zykov +2 more
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Physical Review, 1954
The tensor virial equations for an aggregate of particles are developed. They are tensor equations of second rank, and on contraction yield the familiar virial equation. To illustrate their application, the diffusion of molecules through a gas is considered and a kinetic derivation of the Navier-Stokes equations is worked out.
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The tensor virial equations for an aggregate of particles are developed. They are tensor equations of second rank, and on contraction yield the familiar virial equation. To illustrate their application, the diffusion of molecules through a gas is considered and a kinetic derivation of the Navier-Stokes equations is worked out.
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Truncation errors associated with the virial equation
Fluid Phase Equilibria, 1977Abstract The virial equation is useful and frequently applied because of its precise foundation in statistical mechanics. Unfortunately, the equation is an infinite series which requires truncation for practical applications. This paper contains generalized plots suggesting optimal truncation of the virial equation and other generalized plots which ...
Sum-Muk Lee +2 more
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