Thermodynamic Properties and Free Volume Analyses of Polycarbonates by a Combined Experimental and Molecular Simulation Method
Wang, XJ; Zhao, XY; He, JW; Chan, TW; Cao, XZ; Wu, SZ; Cao XZ(曹兴忠)
刊名INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
2015
卷号54期号:25页码:6578-6588
学科分类Engineering
DOI10.1021/acs.iecr.5b01008
文章类型Article
英文摘要A combined experimental and computational approach is applied to amorphous polycarbonates (PCs) to link the macroscopic behavior and molecular features. The Simha-Somcynsky equation of phase (EOS) provides a more accurate description than the Tait EOS for describing the pressure-volume-temperature (PVT) relationship and thermal expansivity. The relationship between the specific volume and the hole free volume was investigated using PVT measurements, positron annihilation lifetime spectra, and molecular dynamics (MD) techniques, to examine the correlations between changes in the behavior of specific volume and molecular packing. We found that the specific volume and hole free volume have linear relationships with temperature. However, the occupied volume displayed remarkable compressibility. The analyses revealed that the PC with side methyl groups and long C-Si bonds contributed to the formation of large free volume. The MD results validate the effectiveness of molecular simulation techniques in designing materials at the molecular level.
类目[WOS]Engineering, Chemical
收录类别SCI ; EI
WOS记录号WOS:000357436600016
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被引频次:1[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.ihep.ac.cn/handle/311005/228616
专题中国科学院高能物理研究所_多学科研究中心_期刊论文
中国科学院高能物理研究所_多学科研究中心
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Wang, XJ,Zhao, XY,He, JW,et al. Thermodynamic Properties and Free Volume Analyses of Polycarbonates by a Combined Experimental and Molecular Simulation Method[J]. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,2015,54(25):6578-6588.
APA Wang, XJ.,Zhao, XY.,He, JW.,Chan, TW.,Cao, XZ.,...&曹兴忠.(2015).Thermodynamic Properties and Free Volume Analyses of Polycarbonates by a Combined Experimental and Molecular Simulation Method.INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,54(25),6578-6588.
MLA Wang, XJ,et al."Thermodynamic Properties and Free Volume Analyses of Polycarbonates by a Combined Experimental and Molecular Simulation Method".INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH 54.25(2015):6578-6588.
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