Thermodynamic properties of fluid carbon dioxide from the SSR—NWA potential
✍ Scribed by M. Luckas; K. Lucas
- Publisher
- Elsevier Science
- Year
- 1989
- Tongue
- English
- Weight
- 993 KB
- Volume
- 45
- Category
- Article
- ISSN
- 0378-3812
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📜 SIMILAR VOLUMES
## Abstract Investigation into volumetric and energetic properties of several atomistic models mimicking carbon dioxide geometry and quadrupole momentum covered the liquid–vapor coexistence curve. Thermodynamic integration over a polynomial and an exponential‐polynomial path was used to calculate f
## Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
The properties of supercritical fluid carbon dioxide were predicted satisfactorily by molecular dynamics simulations using a model potential from ab initio calculations. The model potential was obtained from the interaction energies of dimers calculated at the MP2/6-311 + G(2df)-level. The pressures