Cross second virial coefficient of the H₂O–CO system from a new ab initio pair potential
Publication date
2022-02-01
Document type
Research article
Author
Organisational unit
Scopus ID
ISSN
Series or journal
International Journal of Thermophysics
Periodical volume
43
Peer-reviewed
✅
Part of the university bibliography
✅
Keyword
Carbon monoxide
Potential energy surface
Second virial coefficient
Water
Abstract
The cross second virial coefficient B12 for the interaction between water (H₂O) and carbon monoxide (CO) was obtained with low uncertainty at temperatures from 200 K to 2000 K employing a new intermolecular potential energy surface (PES) for the H₂O–CO system. This PES was fitted to interaction energies determined for about 58 000 H₂O–CO configurations using high-level quantum-chemical ab initio methods up to coupled cluster with single, double, and perturbative triple excitations [CCSD(T)]. The cross second virial coefficient B12 was extracted from the PES using a semiclassical approach. An accurate correlation of the calculated B12 values was used to determine the dilute gas cross isothermal Joule–Thomson coefficient, ϕ12= B12- T(d B12/ d T). The predicted values for both B12 and ϕ12 agree reasonably well with the few existing experimental data and older calculated values and should be the most accurate estimates of these quantities to date.
Version
Published version
Access right on openHSU
Metadata only access
Open Access Funding
Springer Nature (DEAL)