dorsal/arxiv
View SchemaCharge Dependence of Temperature-Driven Phase Transitions of Molecular Nanoclusters: Molecular Dynamics Simulation
| Authors | S. Pisov, A. Proykova |
|---|---|
| Categories | |
| ArXiv ID | physics/0203055 |
| URL | https://arxiv.org/abs/physics/0203055 |
| DOI | 10.1016/S0010-4655(02)00254-0 |
| Journal | Comp. Phys. Comm. 147/1-2 (2002) 238 |
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.
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"abstract": "Phase transitions (liquid-solid, solid-solid) triggered by temperature\nchanges are studied in free nanosized clusters of TeF_6 (SF_6) with different\nnegative charges assigned to the fluorine atoms. Molecular dynamics simulations\nat constant energy show that the charge increase from q_F=0.1 e to q_F=0.25 e\nshifts the melting temperature towards higher values and some of the metastable\nsolid states disappear. The increased repulsive interaction maintains the order\nin molecular systems at higher temperatures.",
"arxiv_id": "physics/0203055",
"authors": [
"S. Pisov",
"A. Proykova"
],
"categories": [
"physics.atm-clus",
"physics.atom-ph",
"physics.bio-ph",
"physics.comp-ph"
],
"doi": "10.1016/S0010-4655(02)00254-0",
"journal_ref": "Comp. Phys. Comm. 147/1-2 (2002) 238",
"title": "Charge Dependence of Temperature-Driven Phase Transitions of Molecular Nanoclusters: Molecular Dynamics Simulation",
"url": "https://arxiv.org/abs/physics/0203055"
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