Novel vaporization mechanisms for NaF and CaF2nano-crystallitesin vacue

Autor:	Adrian Dornford-smith, Robin W. Grimest
Rok vydání:	1995
Předmět:	Energy conservation Molecular dynamics Chemical physics Chemistry General Chemical Engineering Vaporization Variable time Evaporation General Physics and Astronomy Physical chemistry Nano crystallites
Zdroj:	Philosophical Magazine B. 72:563-576
ISSN:	1463-6417 1364-2812
Popis:	We present the results of molecular dynamics simulations using a new molecular dynamics code, Penicillin. These include studies of CaF2 and NaF clusters in vacuo; where experimental data exists, the model compares favourably. The NaF clusters show a novel mechanism for vaporization. Particular attention is paid to energy conservation through the use of variable time steps and a Gear fifth-order predictor—corrector algorithm. This makes the code particularly suitable for high-temperature simulations.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::9f2d0c2dd3e3778c5c4fa7d0364c4b51 https://doi.org/10.1080/01418639508240312 Zobrazit plný text záznamu