| Publication Type |
Journal Article |
| Title |
COMPUTER-SIMULATION OF LIQUID METHYL-CHLORIDE |
| Authors |
F Freitas BJC Cabral Fernando M S Silva Fernandes |
| Groups |
MTFT |
| Journal |
JOURNAL OF PHYSICAL CHEMISTRY |
| Year |
1993 |
| Month |
September |
| Volume |
97 |
| Number |
37 |
| Pages |
9470-9477 |
| Abstract |
Molecular dynamics and Monte Carlo methods were applied, in the isobaric-isothermal NPT ensemble to study several thermodynamic states of CH3Cl in liquid phase. An intermolecular site-site (CH3 and Cl) model was used. The thermodynamical properties were studied in the 175 K (mp)-250 K (bp) range. The calculated densities and vaporization enthalpies for the liquid are in good agreement with experimental results. The analysis of the site-site distribution functions indicates the presence in the liquid of some energetically favored relative configurations as antiparallel and linear dimers. The study of the dynamical properties was carried out from the calculation of several time-dependent functions as center-of-mass velocities C(v)(t) = |
| DOI |
http://dx.doi.org/ |
| ISBN |
|
| Publisher |
|
| Book Title |
|
| ISSN |
0022-3654 |
| EISSN |
|
| Conference Name |
|
| Bibtex ID |
ISI:A1993LY47200035 |
| Observations |
|
