Zobrazeno 1 - 4
of 4
pro vyhledávání: '"Maria Martin Conde"'
Publikováno v:
The Journal of Chemical Physics. 158:054505
In this work, we discuss the use of scaled charges when developing force fields for NaCl in water. We shall develop force fields for Na+ and Cl− using the following values for the scaled charge (in electron units): ±0.75, ±0.80, ±0.85, and ±0.9
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::680d686aa0b9e2006d785b22017b7cbe
https://doi.org/10.1063/5.0136498
https://doi.org/10.1063/5.0136498
Publikováno v:
The Journal of Chemical Physics. 156:044505
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1de1eb729b2e6aa10b311e8eefed7705
https://doi.org/10.1063/5.0077716
https://doi.org/10.1063/5.0077716
Molecular dynamic simulations were performed for ice Ih with a free surface. The simulations were carried out at several temperatures and each run lasted more than 7ns. At high temperatures the ice melts. It is demonstrated that the melting process s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::006c1ef7556900cd8382080593e08abd
http://arxiv.org/abs/1304.5078
http://arxiv.org/abs/1304.5078
Publikováno v:
The Journal of Chemical Physics. 125:116101
NpT Monte Carlo simulations have been performed for two recently discovered solid phases of water which have been denoted as ice XIII and ice XIV C. G. Salzmann et al. [Science311, 1758 (2006)]. Several potential models of water were considered, name
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5485cba8314b9452484cbe469a1c3a43
https://doi.org/10.1063/1.2354150
https://doi.org/10.1063/1.2354150