EnglishThe molecular dynamics of CH2C2 in the liquid state have been simulated with two model representations of the intermolecular potential. These consist of a three-interaction site model and a five-interaction site one with or without fractional electrical charges at the atomic sites. The MD algorithms used in the simulation are described in detail. Equilibrium thermodynamic properties are calculated and compared with experimental data. In part two some dynamical properties are presented and some attention is given to the reproduction of the experimental far infrared spectra.
Molecular dynamics computer simulation of liquid dichloromethane. I. Equilibrium properties / Ferrario, Mauro; Myron W., Evans. - In: CHEMICAL PHYSICS. - ISSN 0301-0104. - STAMPA. - 72(1982), pp. 141-145.
| Data di pubblicazione: | 1982 |
| Titolo: | Molecular dynamics computer simulation of liquid dichloromethane. I. Equilibrium properties |
| Autore/i: | Ferrario, Mauro; Myron W., Evans |
| Autore/i UNIMORE: | |
| Digital Object Identifier (DOI): | http://dx.doi.org/10.1016/0301-0104(82)87074-2 |
| Rivista: | |
| Volume: | 72 |
| Pagina iniziale: | 141 |
| Pagina finale: | 145 |
| Codice identificativo ISI: | WOS:A1982PT10600014 |
| Codice identificativo Scopus: | 2-s2.0-0000598078 |
| Citazione: | Molecular dynamics computer simulation of liquid dichloromethane. I. Equilibrium properties / Ferrario, Mauro; Myron W., Evans. - In: CHEMICAL PHYSICS. - ISSN 0301-0104. - STAMPA. - 72(1982), pp. 141-145. |
| Tipologia | Articolo su rivista |
File in questo prodotto:
http://hdl.handle.net/11380/739827
I documenti presenti in Iris Unimore sono rilasciati con licenza Creative Commons Attribuzione - Non commerciale - Non opere derivate 3.0 Italia, salvo diversa indicazione.
In caso di violazione di copyright, contattare Supporto Iris
Copyright © 2021