𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Viabilty of atomistic potentials for thermodynamic properties of carbon dioxide at low temperatures

✍ Scribed by Tatyana Kuznetsova; Bjørn Kvamme

Publisher
John Wiley and Sons
Year
2001
Tongue
English
Weight
213 KB
Volume
22
Category
Article
ISSN
0192-8651

No coin nor oath required. For personal study only.

✦ Synopsis

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 free energy. Computational results showed that model using GROMOS Lennard–Jones parameters was unsuitable for bulk CO~2~ simulations. On the other hand, model with potential fitted to reproduce only correct density–pressure relationship in the supercritical region proved to yield correct enthalpy of vaporization and free energy of liquid CO~2~ in the low‐temperature region. Except for molar volume at the upper part of the vapor–liquid equilibrium line, the bulk properties of exp‐6‐1 parametrization of ab initio CO~2~ potential were in a close agreement with the experimental results. © 2001 John Wiley & Sons, Inc. J Comput Chem 22: 1772–1781, 2001

📜 SIMILAR VOLUMES

Thermodynamic properties of the natural
Thermodynamic properties of the natural zeolite gmelinite at low temperatures
✍ I.E. Paukov; ; I.A. Belitsky; ; Y.A. Kovalevskaya 📂 Article 📅 2001 🏛 Elsevier Science 🌐 English ⚖ 133 KB

The heat capacity of the natural zeolite gmelinite Na 1.39 K 0.01 Ca 0.21 Fe 0.01 Al 1.83 Si 4.17 O 12 • 5.87H 2 O was investigated from (5.8 to 302.2) K. The measurements were carried out using a small calorimeter cell of internal volume of 2 cm 3 sealed with a threaded lid. To test the accuracy of

Interfacial tension and density measurem
Interfacial tension and density measurement of the system corn germ oil – carbon dioxide at low temperatures
✍ Dagmar Dittmar; Aymeé Michel de Arévalo; Carmen Beckmann; Rudolf Eggers 📂 Article 📅 2005 🏛 John Wiley and Sons 🌐 English ⚖ 436 KB

## Interfacial tension and density measurement of the system corn germ oil -carbon dioxide at low temperatures In this article, the physical properties of corn germ oil at high pressures of up to 30 MPa and at low temperatures from 210 7C to 22 7C are presented. We measured the interfacial tension