These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.


Pubmed for Handhelds

PUBMED FOR HANDHELDS

Search MEDLINE/PubMed

  • Title: Thermodynamic and transport properties of carbon dioxide from molecular simulation.
    Author: Nieto-Draghi C, de Bruin T, Pérez-Pellitero J, Bonet Avalos J, Mackie AD.
    Journal: J Chem Phys; 2007 Feb 14; 126(6):064509. PubMed ID: 17313231.
    Abstract:
    Monte Carlo and molecular dynamics simulations have been used in order to test the ability of a three center intermolecular potential for carbon dioxide to reproduce literature experimental thermophysical values. In particular, both the shear viscosity under supercritical conditions and along the phase coexistence line, as well as the thermal conductivity under supercritical conditions, have been calculated. Together with the already reported excellent agreement for the phase coexistence densities, the authors find that the agreement with experimental values is, in general, good, except for the thermal conductivity at low density. Although extended versions of the model were employed, which include an explicit account of bending and vibrational degrees of freedom, a significant difference was still found with respect to the reported experimental value.
    [Abstract] [Full Text] [Related] [New Search]