Atom–bond pairwise additive representation for intermolecular potential energy surfaces

Pirani, Fernando; Albertı́, M.; Castro, A. De; Teixidor, Marc Moix; Cappelletti, David

doi:10.1016/j.cplett.2004.06.100

Cited by 218 publications

(270 citation statements)

References 33 publications

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“…Moreover, n(x) is expressed by 41 n(x) = β + 4.0 x 2 where β is a parameter defining the shape of the potential and depending on the nature and hardness of the interacting partners. The optimized ILJ parameters are reported in Table 1.…”

Section: Force Fields and Quantum Dynamical Simulationsmentioning

confidence: 99%

Graphdiyne Pores: “Ad Hoc” Openings for Helium Separation Applications

et al. 2014

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Two-dimensional (2D) materials deriving from graphene, such as graphdiyne and 2D polyphenylene honeycomb (2DPPH), have been recently synthesized and exhibit uniformly distributed sub-nanometer pores, a feature that can be exploited for gas filtration applications. Accurate first principles electronic structure calculations are reported showing that graphdiyne pores permit an almost unimpeded helium transport while it is much more difficult through the 2DPPH openings. Quantum dynamical simulations on reliable new force fields are performed in order to assess the graphdiyne capability for helium chemical and isotopic separation. Exceptionally high He/CH 4 selectivities are found in a wide range of temperatures which largely exceed the performance of the best membranes used to date for helium extraction from natural gas.Moreover, due to slight differences in the tunneling probabilities of 3 He and 4 He, we also find promising results for the separation of the fermionic isotope at low temperature.

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Section: Force Fields and Quantum Dynamical Simulationsmentioning

confidence: 99%

Graphdiyne Pores: “Ad Hoc” Openings for Helium Separation Applications

et al. 2014

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“…At the same time, the interaction of benzene (C 6 H 6 ) with He can be accurately described using a semi-empirical bond-additive method [23,24] and the cross sections for collisions of C 6 H 6 with He can be computed using an accurate coupled states approach [25,26] based on the time-independent quantum scattering theory [2]. In the present section, we show how the GP model can be used to obtain the range of the cross sections for He -C 6 H 5 CN collisions, given the cross sections for He -C 6 H 6 collisions.…”

Section: From Benzene To Benzonitrilementioning

confidence: 99%

“…[ 24,27] and are listed in Table I. The parameters for the He -CN bond interaction are, at present, unknown and we propose to treat them as variable parameters.…”

Section: From Benzene To Benzonitrilementioning

confidence: 99%

“…Within the approach of Pirani and coworkers [24], each He-CH and He-CC bond interaction is represented by the following analytical function:…”

Section: From Benzene To Benzonitrilementioning

confidence: 99%

“…We use the semi-empirical approach of Pirani and coworkers [23,24] for constructing the PES for the interactions of the polyatomic molecules with He. This method treats a polyatomic hydrocarbon molecule as an ensemble of C-C and C-H bonds and represents the PES for the molecule -He interaction as a sum of pairwise He -CH bond and He -CC bond interaction energies, optimized based on accurate ab initio calculations and measurements of bond polarizabilities.…”

Section: From Benzene To Benzonitrilementioning

confidence: 99%

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Gaussian process model for extrapolation of scattering observables for complex molecules: From benzene to benzonitrile

Cui

Krems

2015

The Journal of Chemical Physics

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We consider a problem of extrapolating the collision properties of a large polyatomic molecule A-H to make predictions of the dynamical properties for another molecule related to A-H by the substitution of the H atom with a small molecular group X, without explicitly computing the potential energy surface for A-X. We assume that the effect of the −H → −X substitution is embodied in a multidimensional function with unknown parameters characterizing the change of the potential energy surface. We propose to apply the Gaussian Process model to determine the dependence of the dynamical observables on the unknown parameters. This can be used to produce an interval of the observable values that corresponds to physical variations of the potential parameters. We show that the Gaussian Process model combined with classical trajectory calculations can be used to obtain the dependence of the cross sections for collisions of C 6 H 5 CN with He on the unknown parameters describing the interaction of the He atom with the CN fragment of the molecule. The unknown parameters are then varied within physically reasonable ranges to produce a prediction uncertainty of the cross sections. The results are normalized to the cross sections for He -C 6 H 6 collisions obtained from quantum scattering calculations in order to provide a prediction interval of the thermally averaged cross sections for collisions of C 6 H 5 CN with He.

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References

2018

Noble Gas Chemistry

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Atom–bond pairwise additive representation for intermolecular potential energy surfaces

Cited by 218 publications

References 33 publications

Graphdiyne Pores: “Ad Hoc” Openings for Helium Separation Applications

Graphdiyne Pores: “Ad Hoc” Openings for Helium Separation Applications

Gaussian process model for extrapolation of scattering observables for complex molecules: From benzene to benzonitrile

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