Comparison of Lorentz–Berthelot and Tang–Toennies Mixing Rules Using an Isotropic Temperature-Dependent Potential Applied to the Thermophysical Properties of Binary Gas Mixtures of CH₄, CF₄, SF₆, and C(CH₃)₄with Ar, Kr, and Xe

Abstract

In this paper the isotropic temperature-dependent potential (ITDP) approach and the concepts introduced in our previous papers have been used to calculate equilibrium and transport properties of low-density gas mixtures. The twelve binary mixtures considered here are: Ar-CH 4 , Ar-CF 4 , Ar-SF 6 , Ar-C(CH 3 ) 4 , Kr-CH 4 , Kr-CF 4 , Kr-SF 6 , Kr-C(CH 3 ) 4 , Xe-CH 4 , Xe-CF 4 , Xe-SF 6 and Xe-C(CH 3 ) 4 . The (n − 6) Lennard-Jones potential parameters n (repulsive parameter), R m (equilibrium distance), and ε (potential well depth) of the pure noble gases Ar, Kr, and Xe are obtained by a minimization of the sum of squared deviations between experimental and calculated viscosity (η), and second pVT (B) and acoustic (β) virial coefficients normalized to their relative experimental error a exp . The number of included experimental points for B, β, η was N = 305, 210, and 167 for Ar, Kr, and Xe, respectively. For the pure globular gases the potential parameters were taken from previous publications. The calculations of B, η, and ρD 12 of binary mixtures were compared with experimental data by using two different mixing rules (Lorentz-Berthelot and Tang-Toennies). Recommended sets and fitting formulae for the potential parameters that can be used for the calculation of low-pressure thermophysical properties of these mixtures are provided.

Systematic Optimization of a Fragment-Based Force Field against Experimental Pure-Liquid Properties Considering Large Compound Families: Application to Saturated Haloalkanes

“…Finally, the use of about one-third of experimental liquid-phase observables corresponding to P , T -points differing from ambient conditions does not seem to represent a major source of inaccuracy in the present force-field calibration. Should it become an issue for other compound families, one could envision the development of temperature-dependent force-field parameters. − …”

Aqueous Affinity and Interfacial Dynamics of Anisotropic Buckled Black Phosphorous

“…Moreover, the values of ϵ LJ taken for the simulations are 0.155 and 0.22 kcal mol −1 , respectively. We used the Lorentz−Berthelot 42,43 mixing rule to define the interactions of water with the BP layer, that is,…”

“…Moreover, the values of ϵ LJ taken for the simulations are 0.155 and 0.22 kcal mol –1 , respectively. We used the Lorentz–Berthelot , mixing rule to define the interactions of water with the BP layer, that is, σ ij = and . As the bilayer was simulated beforehand with both the parallel sheets flexible, during the entire simulation with water molecules, the bottom layer of BP was kept static.…”

Amphiphilicity of Intricate Layered Graphene/g-C3N4 Nanosheets

“…We obtained two sets of simulated trajectories due to variation in the parameters in SPC and SPC/E water models, which were selected due to the simplicity, computational efficiency, and estimated satisfactory transport properties. The Lorentz–Berthelot , mixing rule was adopted for various interactions. The values of σ LJ and ϵ LJ parameters for O w for both the models of water are 3.166 Å and 0.155 kcal mol –1 , respectively.…”