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首页> 外文会议> >Density Functional Theory calculations of the ferroelectric poly(vinylidene fluoride- chlorotrifluoroethylene) copolymer, compared to those of poly(vinylidene fluoride)
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Density Functional Theory calculations of the ferroelectric poly(vinylidene fluoride- chlorotrifluoroethylene) copolymer, compared to those of poly(vinylidene fluoride)

机译：铁电聚偏二氟乙烯-三氟氯乙烯共聚物与聚偏二氟乙烯的密度泛函理论计算

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摘要

The quantum mechanics calculations of the energetics and structures corresponding to the different representatives structural conformations of poly(vinylidene fluoride-trifluoroethylene) and poly(vinylidene fluoride-chlorotrifluoroethylene) copolymers show that the all-trans, Tp conformation, is energetically stabilized even with a chlorine substituent. The changes in the molecular arrangement associated to Tp or TGa conformations lead to significant changes in shape and electrical-chemical properties. A larger dipole moment and a orientational charge polarization were obtained for the all-trans Tp molecular structure even with a sort chlorine contamination. According to the computed results, the Curie transition temperature should be smaller in P(VDF-CTFE) than in PVDF. The fluorine NMR spectra were calculated for the different representative systems. The B3LYP functional and the 6311+G(d,p) bases set were used with the Gaussian program for carrying out the calculations.
机译：对应于聚偏二氟乙烯-三氟乙烯和聚偏二氟乙烯-氯三氟乙烯共聚物的不同代表结构构象的能量学和结构的量子力学计算表明，即使在氯气中，全反式TP构象也能稳定取代基。与Tp或TGa构象相关的分子排列方式的改变导致形状和电化学性质的显着改变。即使存在氯污染，对于全反式Tp分子结构也可以获得更大的偶极矩和取向电荷极化。根据计算结果，P（VDF-CTFE）中的居里转变温度应小于PVDF中的居里转变温度。计算了不同代表系统的氟NMR光谱。 B3LYP函数和6311 + G（d，p）基集与高斯程序一起使用来进行计算。

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  • 来源
    《》|2011年|p.640-643|共4页
  • 会议地点 Boston MA(US);Boston MA(US);Boston MA(US);Boston MA(US)
  • 作者

    E. Ortiz; A. Cuan; C. M. Cortes-Romero; Q. Wang; L. Norena;

  • 作者单位

    Basic Sciences and Materials Departments, Metropolitan Autonomous University- Azcapotzalco, Mexico City 02200, MEXICO;

    Basic Sciences and Materials Departments, Metropolitan Autonomous University- Azcapotzalco, Mexico City 02200, MEXICO;

    Universidad Tecnologica de San Juan del Rio, Queretaro. Mexico;

    Department of Materials Science and Engineering. The Pennsylvania State University, University Park;

    Basic Sciences and Materials Departments, Metropolitan Autonomous University- Azcapotzalco, Mexico City 02200, MEXICO;

  • 会议组织
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 特种结构材料;
  • 关键词

    quantum chemical study; PVDF; P(VDFCTFE ); electronic properties;

    机译：量子化学研究PVDF; P（VDFCTFE）;电子特性;

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