Ab initio potential energy surface for the carbon dioxide molecule pair and thermophysical properties of dilute carbon dioxide gas

Cross second virial coefficients and dilute gas transport properties of the (CH 4 + CO 2 ), (CH 4 + H 2 S), and (H 2 S + CO 2 ) systems from accurate intermolecular potential energy surfaces

“…In accordance with our intermolecular PESs for the pure components [3][4][5] These values correspond to the zero-point vibrationally averaged geometries. Within the rigid-rotor approximation, each configuration of two molecules can be defined by the distance between the centers of mass of the molecules, R, as well as four angles for the CH 4 -CO 2 and H 2 S-CO 2 molecule pairs and five angles for the CH 4 -H 2 S molecule pair.…”

“…Such calculations have been performed for a number of simple gases, such as methane [9,10], carbon dioxide [5], hydrogen sulfide [4,11], water vapor [12,13], or ethylene oxide [6], yielding transport property values with an uncertainty commensurate with the best experimental measurements over wide temperature ranges. We have recently extended the calculations to binary mixtures and have reported values for three traditional transport properties (viscosity, thermal conductivity, binary diffusion coefficient) and for the cross second virial coefficient of (CH 4 + N 2 ) mixtures [8,14].…”

“…Transport properties in the dilute gas limit have been determined by means of the classical trajectory approach in conjunction with the kinetic theory of molecular gases [8,14,[24][25][26]. The accuracy and usefulness of this approach has been demonstrated for several pure molecular gases and gas mixtures, see, for example, references [5][6][7][8][12][13][14]. The calculation of all thermophysical properties presented in this work was performed in the temperature range from (150 to 1200) K.…”

“…The macroscopic properties of a dilute gas are governed by binary molecular interactions, and the recent computational advances in the field have allowed us not only to accurately determine the intermolecular potential energy surfaces (PESs) using quantum-chemical ab initio methods [3][4][5][6], but also to calculate the transport properties by making use of a rigorous molecular description [7,8]. Such calculations have been performed for a number of simple gases, such as methane [9,10], carbon dioxide [5], hydrogen sulfide [4,11], water vapor [12,13], or ethylene oxide [6], yielding transport property values with an uncertainty commensurate with the best experimental measurements over wide temperature ranges.…”

“…We have previously developed such potentials [3][4][5] to investigate the thermophysical properties of these three pure gases [3][4][5][9][10][11].…”