• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Macromolecular theory and simulations >Detailed Molecular Dynamics Simulation of the Structure and Self-Diffusion of Linear and Cyclic n-Alkanes in Melt and Blends
【24h】

Detailed Molecular Dynamics Simulation of the Structure and Self-Diffusion of Linear and Cyclic n-Alkanes in Melt and Blends

机译：详细的分子动力学模拟线性和共混物线性和环状N-烷烃的结构和自扩散

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

Results are presented for the density, free volume, self-diffusion, structure, and conformation of short linear and cyclic n-alkanes in their own melt and in blends at equal carbon number from detailed atomistic molecular dynamics (MD) simulations in the isothermal-isobaric (NPT) statistical ensemble using the explicit-atom optimized potentials for liquid simulations (OPLS-AA) force-field. In agreement with experimental data reported in an earlier study by von Meerwall et al. (2003), cyclic alkanes are characterized by higher densities and diffuse more slowly than their equivalent linear alkanes. Their configurations are also dominated by certain conformers whose exact shape depends on the molecular length n of the cyclic alkane. The smaller the value of n the more symmetric the shape of these conformers. The MD results support the findings of von Meerwall et al. (2003) that the overall (single average) diffusion coefficient of linear and cyclic alkanes in their blend is equal to the weight-average of the diffusion coefficients of the neat species at the same temperature. Simulation results are also presented for the average size, individual diffusivities, and intermolecular C-C pair distribution function of the two components (linear and cyclic) as a function of molecular weight and blend concentration in cyclic molecules.
机译：None

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号