An improved intermolecular potential for sulfur hexafluoride

Aziz, Ronald A.; Slaman, M.J.; Taylor, William; Hurly, John J.

doi:10.1063/1.460059

Cited by 53 publications

(64 citation statements)

References 33 publications

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“…30,31 Some of them have been adjusted to predict the vapor-liquid coexistence region, while others are more accurate for the estimation of transport properties. In this work, the parameters for the LJ potential for both molecules were obtained by adjusting the experimental vapor-liquid equilibrium densities using the soft-SAFT equation of state, using just the reference term of this equation, which is a LJ spherical fluid.…”

Section: Fluid Modelsmentioning

confidence: 99%

Optimization of the separation of sulfur hexafluoride and nitrogen by selective adsorption using monte carlo simulations

2011

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We present molecular simulations to find the optimal conditions for the separation by adsorption of SF 6 from a gaseous mixture with N 2 , a mixture of key interest in electrical applications. The effect of pore size, pressure, and mixture compositions on the selective adsorption of SF 6 was investigated by using Grand Canonical Monte Carlo simulations with simple fluid models and a simplified model of MCM-41. Simulations performed with multisite fluid models confirm that general trends are predicted using simple models, including a maximum in SF 6 selectivity for pore diameters around 1.1 nm. Simulations were also performed using two atomistic models of zeolite-templated carbon (ZTC), FAU-ZTC, and EMT-ZTC, materials with average pore sizes close to 1.1 nm, obtaining high selectivities for both materials. Selectivities for FAU-ZTC are approximately four times higher than the best materials published for this mixture separation, opening excellent opportunities to use it for recovering SF 6 from SF 6 /N 2 mixtures.

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Section: Fluid Modelsmentioning

confidence: 99%

Optimization of the separation of sulfur hexafluoride and nitrogen by selective adsorption using monte carlo simulations

2011

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“…The parameters of the MMSV potential [12] are given in Table 2. g and cr, the energy and distante parameters, respectively for SF 6 [12] and UF 6 [14] are tabulated in Table 3.…”

Section: Theorymentioning

confidence: 99%

“…There have been several previous experimental investigations on /'1 in pure polyatomic gases [6,7] and gaseous mixtures [8][9][10], where information on the anisotropic part of the intermolecular potential (assuming that the isotropic part is given by hard sphere, Lennard-Jones (6)(7)(8)(9)(10)(11)(12) and modified Buckingham (exp-6) potentials) were obtained from the analysis of the T 1 data asa function of density and temperature.…”

Section: Introduetionmentioning

confidence: 99%

“…The purpose of this paper is to analyze the dependence of the fluorine spin-lattice relaxation time T t in SF 6 [11] and UF 6 [3] to obtain information about the anisotropic potential assuming that the isotropic part is given by a new and more performant potential, proposed by R. A. Aziz et al [12]. This potential incorporates the determination of the C 6 dispersion coefficient [13], and satisfactorily correlates second virial coefficient and viscosity data of the sulfiar hexafluoride at the same time.…”

Section: Introduetionmentioning

confidence: 99%

“…Phys. 94, 1034(1991) was used for the isotropic part of the intermolecular interaction. The analysis was made using the Bloom-Oppenheim theory, assuming that the correlation time of the spin-rotation interaction can be approximated by the average lifetime of a molecule in a given J state.…”

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Anisotropic intermolecular potential from nuclear spin-lattice relaxation in hexafluoride gases

1998

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The data on fluorine spin-lattice relaxation times per unit density T~/p in pure SF 6 and UF 6 gases can be analyzed to obtain information on the anisotropic part of the intermolecular potential in these systems. A new and more performant potential, Morse-Morse-Spline-van der Waals potential (J. Chem. Phys. 94, 1034(1991) was used for the isotropic part of the intermolecular interaction. The analysis was made using the Bloom-Oppenheim theory, assuming that the correlation time of the spin-rotation interaction can be approximated by the average lifetime of a molecule in a given J state. We have obtained the strengths of the repulsive and attractive terms in the anisotropic potential. From the strength of the attractive term, the hexadecapole moment of SF6 and UF6 were also obtained, being in good agreement with the values reported earlier, based on other potentials and techniques. IntroduetionNuclear magnetic relaxation [1-3], as well as crossed molecular beam experiments [4], microwave and infrared spectroscopy [5], provide useful probes for studying molecular collisions. Nuclear spins in molecules are coupled to the molecular rotation through the inter-and intramolecular dipolar interactions, the spinrotation interaction and for the nuclei having spin 1 > 1/2 -the intramolecular quadrupolar interaction. For a dilute gas these interactions ate usually much stronger than the intermolecular interactions between spins on different molecules. Collisions between molecules give rise to transitions between different rotational states of the molecules and, asa result, the intramolecular spin-dependent interactions fluctuate with time.The isotropic part of the intermolecular potential acting between molecules during collisions governs the dynamics of the molecules whereas the anisotropic part

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Trihydrogen Cation Helium Clusters: A New Potential Energy Surface

Bretón,

Hernández‐Rojas,

Hernández

et al. 2023

ChemPhysChem

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We present a new analytical potential energy surface (PES) for the interaction between the trihydrogen cation and a He atom, H3+(He) in its electronic ground state. The proposed PES has been built as a sum of two contributions: a polarization energy term due to the electric field generated by the molecular cation at the position of the polarizable He atom, and an exchange‐repulsion and dispersion interactions represented by a sum of “atom‐bond” potentials between the three bonds of H3+ and the He atom. All parameters of this new PES have been chosen and fitted from data obtained from high‐level ab‐initio calculations. Using this new PES plus the Aziz‐Slaman potential for the interaction between Helium atoms and assuming pair‐wise interactions, we carry out classical Basin‐Hopping (BH) global optimization, semiclassical BH with Zero Point Energy corrections, and quantum Diffusion Monte Carlo simulations. We have found the minimum energy configurations of small He clusters doped with H3+, H3+(He)N, with N = 1‐16. The study of the energies of these clusters allows us to find a pronounced anomaly for N=12, in perfect agreement with previous experimental findings, which we relate to a greater relative stability of this aggregate.

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An improved intermolecular potential for sulfur hexafluoride

Cited by 53 publications

References 33 publications

Optimization of the separation of sulfur hexafluoride and nitrogen by selective adsorption using monte carlo simulations

Optimization of the separation of sulfur hexafluoride and nitrogen by selective adsorption using monte carlo simulations

Anisotropic intermolecular potential from nuclear spin-lattice relaxation in hexafluoride gases

Trihydrogen Cation Helium Clusters: A New Potential Energy Surface

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