Charge dependence of temperature-driven phase transitions of molecular nanoclusters: Molecular dynamics simulation

DOI10.1016/S0010-4655(02)00254-0MaRDI QIDQ696500zbMATH OpenOpenAlexFDO

Authors S. Pisov, Ana Proykova

Publication date 12 September 2002

Published in Computer Physics Communications (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/physics/0203055

zbMATH Keywords

molecular dynamicsphase transition

Mathematics Subject Classification ID

Interacting particle systems in time-dependent statistical mechanics (82C22) Dynamic and nonequilibrium phase transitions (general) in statistical mechanics (82C26)

Abstract: Phase transitions (liquid-solid, solid-solid) triggered by temperature changes are studied in free nanosized clusters of TeF_6 (SF_6) with different negative charges assigned to the fluorine atoms. Molecular dynamics simulations at constant energy show that the charge increase from q_F=0.1 e to q_F=0.25 e shifts the melting temperature towards higher values and some of the metastable solid states disappear. The increased repulsive interaction maintains the order in molecular systems at higher temperatures.

This page was built for publication: Charge dependence of temperature-driven phase transitions of molecular nanoclusters: Molecular dynamics simulation

Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q696500)