Ab initio interaction potential of methane and nitrogen

Shadman, Muhammad; Yeganegi, Saeid; Ziaie, Farhood

doi:10.1016/j.cplett.2008.11.045

Cited by 25 publications

(16 citation statements)

References 32 publications

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“…In contrast to the pure substances, few efforts have been made to model the CH 4 -N 2 mixture at a microscopic level (Carrero-Mantilla and Llano-Restrepo, 2003;Shadman et al, 2009), and none in the temperature range relevant to Titan. We chose the potential combinations from Carrero-Mantilla and Llano-Restrepo (2003) and Shadman et al (2009) as a starting point and made refinements as necessary.…”

Section: Potential Modelsmentioning

confidence: 98%

“…Our second choice are the ab initio potentials of Shadman et al (2009) derived for the CH 4 -N 2 interaction. Following the work of Schindler et al (1993), they computed an improved ab initio potential energy surface (PES) of the hetero-dimer at the MP2 level of theory with cc-pVXZ and aug-cc-pVXZ (X = D, T, Q) basis sets for 12 orientations using rigid monomers.…”

Section: S-ch 4 and S-n 2 Potentialsmentioning

confidence: 99%

“…To determine the sensitivity of our composition predictions for liquid CH 4 -N 2 -aerosol particles to the type of intermolecular potential and to its parametrization, we carried out simulations using several models. The VLE of pure methane and nitrogen has been modeled extensively resulting in several potential models for each substance (Chao et al, 2009;Lotfi, 1993;Murthy et al, 1980;Potoff and Siepmann, 2001;Shadman et al, 2009;Vrabec et al, 2001), which leaves the model for the cross-interaction between unlike molecules to be determined. In contrast to the pure substances, few efforts have been made to model the CH 4 -N 2 mixture at a microscopic level (Carrero-Mantilla and Llano-Restrepo, 2003;Shadman et al, 2009), and none in the temperature range relevant to Titan.…”

Section: Potential Modelsmentioning

confidence: 99%

“…The VLE of pure methane and nitrogen has been modeled extensively resulting in several potential models for each substance (Chao et al, 2009;Lotfi, 1993;Murthy et al, 1980;Potoff and Siepmann, 2001;Shadman et al, 2009;Vrabec et al, 2001), which leaves the model for the cross-interaction between unlike molecules to be determined. In contrast to the pure substances, few efforts have been made to model the CH 4 -N 2 mixture at a microscopic level (Carrero-Mantilla and Llano-Restrepo, 2003;Shadman et al, 2009), and none in the temperature range relevant to Titan. We chose the potential combinations from Carrero-Mantilla and Llano-Restrepo (2003) and Shadman et al (2009) as a starting point and made refinements as necessary.…”

Section: Potential Modelsmentioning

confidence: 99%

See 3 more Smart Citations

The composition of liquid methane–nitrogen aerosols in Titan’s lower atmosphere from Monte Carlo simulations

Firanescu

Luckhaus

Patey

et al. 2011

Icarus

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Section: Potential Modelsmentioning

confidence: 98%

Section: S-ch 4 and S-n 2 Potentialsmentioning

confidence: 99%

Section: Potential Modelsmentioning

confidence: 99%

Section: Potential Modelsmentioning

confidence: 99%

See 2 more Smart Citations

The composition of liquid methane–nitrogen aerosols in Titan’s lower atmosphere from Monte Carlo simulations

Firanescu

Luckhaus

Patey

et al. 2011

Icarus

View full text Add to dashboard Cite

“…The dispersion interactions, which cannot be described with the HF method, were determined separately by fitting to the cross second virial coefficient B 12 (T). More recently, Shadman et al 18 computed 204 points on the PES at the MP2 level of theory with basis sets up to aug-ccpVQZ 19,20 and extrapolated the resulting interaction energies to the complete basis set (CBS) limit. However, they only fitted simple isotropic potential functions to the interaction energies.…”

Section: Introductionmentioning

confidence: 99%

Intermolecular potential energy surface and thermophysical properties of the CH4–N2 system

Hellmann

Bich

Vogel

et al. 2014

The Journal of Chemical Physics

133

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Articles you may be interested in Ab initio potential energy surface for methane and carbon dioxide and application to vapor-liquid coexistence J. Chem. Phys. 141, 064303 (2014) A five-dimensional potential energy surface (PES) for the interaction of a rigid methane molecule with a rigid nitrogen molecule was determined from quantum-chemical ab initio calculations. The counterpoise-corrected supermolecular approach at the CCSD(T) level of theory was utilized to compute a total of 743 points on the PES. The interaction energies were calculated using basis sets of up to quadruple-zeta quality with bond functions and were extrapolated to the complete basis set limit. An analytical site-site potential function with nine sites for methane and five sites for nitrogen was fitted to the interaction energies. The PES was validated by calculating the cross second virial coefficient as well as the shear viscosity and binary diffusion coefficient in the dilute-gas limit for CH 4 -N 2 mixtures. An improved PES was obtained by adjusting a single parameter of the analytical potential function in such a way that quantitative agreement with the most accurate experimental values of the cross second virial coefficient was achieved. The transport property values obtained with the adjusted PES are in good agreement with the best experimental data. © 2014 AIP Publishing LLC.

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Intermolecular potential energy surface for CS₂ dimer

et al. 2010

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A new four-dimensional intermolecular potential energy surface for CS(2) dimer is obtained by ab initio calculation of the interaction energies for a range of configurations and center-of-mass separation distances for the first time. The calculations were performed using the supermolecular approach at the Møller-Plesset second-order perturbation (MP2) level of theory with the augmented correlation consistent basis sets (aug-cc-pVxZ, x = D, T) and corrected for the basis-set superposition error using the full counterpoise correction method. A two-point extrapolation method was used to extrapolate the calculated energy points to the complete basis set limit. The effect of using the higher levels of theory, quadratic configuration interaction containing single, double, and perturbative triple excitations QCISD(T) and coupled cluster singles, doubles and perturbative triples excitations CCSD(T), on the shape of potential energy surface was investigated. It is shown that the MP2 level of theory apparently performs extremely poorly for describing the intermolecular potential energy surface, overestimating the total energy by a factor of nearly 1.73 in comparison with the QCISD(T) and CCSD(T) values. The value of isotropic dipole-dipole dispersion coefficient (C(6) ) of CS(2) fluid was obtained from the extrapolated MP2 potential energy surface. The MP2 extrapolated energy points were fitted to well-known analytical potential functions using two different methods to represent the potential energy surface analytically. The most stable configuration of the dimer was determined at R = 6.23 au, α = 90°, β = 90°, and γ = 90°, with a well depth of 3.980 kcal mol(-1) at the MP2 level of theory. Finally, the calculated second virial coefficients were compared with experimental values to test the quality of the presented potential energy surface.

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Ab initio interaction potential of methane and nitrogen

Cited by 25 publications

References 32 publications

The composition of liquid methane–nitrogen aerosols in Titan’s lower atmosphere from Monte Carlo simulations

The composition of liquid methane–nitrogen aerosols in Titan’s lower atmosphere from Monte Carlo simulations

Intermolecular potential energy surface and thermophysical properties of the CH4–N2 system

Intermolecular potential energy surface for CS₂ dimer

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Ab initio interaction potential of methane and nitrogen

Cited by 25 publications

References 32 publications

The composition of liquid methane–nitrogen aerosols in Titan’s lower atmosphere from Monte Carlo simulations

The composition of liquid methane–nitrogen aerosols in Titan’s lower atmosphere from Monte Carlo simulations

Intermolecular potential energy surface and thermophysical properties of the CH4–N2 system

Intermolecular potential energy surface for CS2 dimer

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Product

Resources

About

Intermolecular potential energy surface for CS₂ dimer