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Type: Artigo de periódico
Title: Molecular dynamics simulation of anhydrous lithium acetate: crystalline and molten phases
Author: Barreto, LS
Mort, KA
Jackson, RA
Alves, OL
Abstract: The results of molecular dynamics simulations of the crystalline and molten phase of anhydrous lithium acetate are presented. The potential parameters were obtained from empirical fitting to the crystalline phases of the material. The simulations were carried out for 216 molecules in an NPT ensemble using the DLPOLY program. A structural model is proposed for both the crystalline and molten phases of lithium acetate. Calculated values of the melting point, diffusion coefficient and structural parameters of lithium acetate are in reasonable agreement with experimental results. (C) 2002 Elsevier Science B.V. All rights reserved.
Country: Holanda
Editor: Elsevier Science Bv
Rights: fechado
Identifier DOI: 10.1016/S0022-3093(02)00947-X
Date Issue: 2002
Appears in Collections:Unicamp - Artigos e Outros Documentos

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