Molecular dynamics approach to the structural characterization and transport properties of poly(acrylonitrile)/N,N-dimethylformamide solutions
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- 作者：Weimin Gaoa ; weimin.gao@deakin.edu.au" class="auth_mail" title="E-mail the corresponding author ; Fenghua Shea ; Juan Zhanga ; Ludovic.F. Dumé ; ea ; Kuo-Lun Tungb ; Peter D. Hodgsona ; Lingxue Konga ; Lingxue.kong@deakin.edu.au" class="auth_mail" title="E-mail the corresponding author
- 关键词：Polyacrylonitrile ; N ; N-dimethylformamide ; Structural conformation ; Intermolecular interaction ; Transport property ; Molecular mechanics
- 刊名：Journal of Molecular Liquids
- 出版年：2016
- 出版时间：July 2016
- 年：2016
- 卷：219
- 期：Complete
- 页码：45-53
- 全文大小：991 K
文摘
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Intermolecular attractions in poly(acrylonitrile) and N,N-dimethylformamide solution were revealed through MD.
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A potential profile of DMF-PAN interaction was presented for analysing solvent vaporisation.
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The molecular conformation and hydrogen bonds in the solution were identified.
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Precise topology and energies of PAN-DMF interaction were produced with a high-level QM calculation.
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The thermodynamic and transport properties of the solute and the solvent were quantified.