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

DOI10.1016/S0010-4655(02)00254-0zbMATH Open0994.82540arXivphysics/0203055OpenAlexW3101894897MaRDI QIDQ696500FDOQ696500

Publication date: 12 September 2002

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

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.

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

zbMATH Keywords

phase transition molecular dynamics

Mathematics Subject Classification ID

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

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