Imperial College London
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ProfessorVelisaVesovic

Faculty of Engineering, Department of Earth Science & Engineering

Professor of Transport Phenomena
 
 
 
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Contact

 

+44 (0)20 7594 7352v.vesovic

 
 
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Location

 

2.33Royal School of MinesSouth Kensington Campus

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Summary

 

Publications

Citation

BibTex format

@article{Crusius:2018:10.1063/1.5034347,
author = {Crusius, J-P and Hellmann, R and Castro-Palacio, JC and Vesovic, V},
doi = {10.1063/1.5034347},
journal = {Journal of Chemical Physics},
title = {Ab initio intermolecular potential energy surface for the CO2-N2 system and related thermophysical properties},
url = {http://dx.doi.org/10.1063/1.5034347},
volume = {148},
year = {2018}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - A four-dimensional potential energy surface (PES) for the interaction between a rigid carbon diox-ide molecule and a rigid nitrogen molecule was constructed based on quantum-chemicalab initiocalculations up to the coupled-cluster level with single, double, and perturbative triple excitations.Interaction energies for a total of 1893 points on the PES were calculated using the counterpoise-corrected supermolecular approach and basis sets of up to quintuple-zeta quality with bond functions.The interaction energies were extrapolated to the complete basis set limit, and an analytical site–sitepotential function with seven sites for carbon dioxide and five sites for nitrogen was fitted to theinteraction energies. The CO2−−N2cross second virial coefficient as well as the dilute gas shear vis-cosity, thermal conductivity, and binary diffusion coefficient of CO2−−N2mixtures were calculatedfor temperatures up to 2000 K to validate the PES and to provide reliable reference values for theseimportant properties. The calculated values are in very good agreement with the best experimentaldata.
AU  - Crusius,J-P
AU  - Hellmann,R
AU  - Castro-Palacio,JC
AU  - Vesovic,V
DO  - 10.1063/1.5034347
PY  - 2018///
SN  - 0021-9606
TI  - Ab initio intermolecular potential energy surface for the CO2-N2 system and related thermophysical properties
T2  - Journal of Chemical Physics
UR  - http://dx.doi.org/10.1063/1.5034347
UR  - http://hdl.handle.net/10044/1/60227
VL  - 148
ER  -
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