Many-body and quantum effects in the radial distribution function of liquid neon and argon
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Cited by (36)
Calculation of cross second virial coefficients using ab initio intermolecular potential energy surfaces for dimer H<inf>2</inf>-N<inf>2</inf>
2019, Chemical PhysicsCitation Excerpt :One of the first attempts that achieved near-experimental accuracy was that of Deiters, Hloucha and Leonhard 1999 [10] for neon. Further global simulation attempts for noble gases were published by the groups of Eggenberger and Huber [11–14], Sandler [15], and Malijevský [16]. Using a functional form for the dispersion potentials of argon and krypton proposed by Korona et al. [17], Nasrabad and Deiters 2003, 2004 even predicted phase high-pressure vapor-liquid phase equilibria of noble-gas mixtures [18–22].
Calculation of second virial coefficients using ab initio intermolecular pair potentials for F<inf>2</inf>-F<inf>2</inf> and H<inf>2</inf>-F<inf>2</inf> dimers
2017, Chemical PhysicsCitation Excerpt :One of the first attempts that achieved near-experimental accuracy was that of Deiters, Hloucha and Leonhard 1999 [20] for neon. Further global simulation attempts for noble gases were published by the groups of Eggenberger and Huber [21–24], Sandler [25], and Malijevský [26]. Using a functional form for the dispersion potentials of argon and krypton proposed by Korona et al. [27], Nasrabad and Deiters 2003, 2004 even predicted phase high-pressure vapor-liquid phase equilibria of noble-gas mixtures [28–32].
Calculation of intermolecular potentials for H<inf>2</inf>H<inf>2</inf> and H<inf>2</inf>O<inf>2</inf> dimers ab initio and prediction of second virial coefficients
2015, Chemical PhysicsCitation Excerpt :One of the first attempts that achieved near-experimental accuracy was that of Deiters, Hloucha and Leonhard [4] for neon. Further global simulation attempts for noble gases were published by the groups of Eggenberger and Huber [5–9], Sandler [10], and Malijevský [11]. Using a functional form for the dispersion potentials of argon and krypton proposed by Korona et al. [12], Nasrabad and Deiters even predicted phase high-pressure vapor–liquid phase equilibria of noble-gas mixtures [13–15].
Equation of state, elastic constants, and melting curve of solid neon using an effective two-body potential including quantum corrections
2014, Fluid Phase EquilibriaCitation Excerpt :Two approaches have been proposed to consider quantum effects with the classical potentials, the Wigner–Kirkwood (WK) and the Feynman–Hibbs (FH) potentials [5]. The WK potential arises from an expansion in powers of ℏ of the partition function [6,7], which has been used in the literature to estimate the quantum corrections on different properties of liquid and solid neon [3,5,8,9]. The FH potential is obtained from the Feynman–Hibbs variational estimate of the quantum partition function [10] and leads to a pair potential that is easily implemented in a standard molecular dynamics (MD) or Monte Carlo (MC) simulation code [11].
Many-body and quantum effects in some thermodynamic properties and infinite shear modulus of HFD-like fluid using the radial distribution function
2013, Journal of Molecular LiquidsCitation Excerpt :Two approaches have been proposed to consider the quantum effects, the Wigner–Kirkwood (WK) and the Feynman–Hibbs (FH) potentials. The WK potential arises from an expansion in powers of ℏ of the partition function [6,7] which has been used in the literature to estimate the quantum corrections on different properties [8,9]. The FH potential is obtained from the Feynman–Hibbs variational estimate of the quantum partition function [10], used in the present work, leads to a pair potential, depends on temperature, and is easy to implement in a standard molecular dynamics (MD) or Monte Carlo (MC) simulation code [4].
Many-body and quantum effects in the surface tension and surface energy of liquid neon and argon using the Fowler's approximation
2012, Chemical PhysicsCitation Excerpt :Although the results using the WK potential are in better agreement with the experiment but it is shown in Fig. 2 that the results using the FH quantum potential are better at lower temperatures. The same result has been given by Ermakova et al. [18] for predicting the RDF of neon. They have shown that the quantum effects did not fully reproduce with the WK effective potential at lower temperatures and the higher order corrections may be needed [39].