首页> 外文期刊>The Journal of Chemical Physics >Density functional study of hydrogen adsorption at low temperatures
【24h】

Density functional study of hydrogen adsorption at low temperatures

机译:低温下氢吸附的密度泛函研究

获取原文
获取原文并翻译 | 示例
           

摘要

In substitution of path integral isomorphism of the quantum particle, an effective polymer ring model is proposed in the density functional calculation for hydrogen adsorption in single-walled carbon nanotubes. The excess intrinsic Helmholtz energy for quantum particles includes contributions from hard-sphere repulsion, interatomic bonding and soft attraction. The first two contributions are considered through the method developed by Yu and Wu [J. Chem. Phys. 117, 2368 (2002)], and the last contribution is obtained from mean field approximation using Weeks-Chandler-Anderson potential. The theoretical predictions are in good agreement with Monte Carlo simulation data for the density functions of the hydrogen molecule inside the tube. In addition, the proposed model is applied to the calculation of the adsorption isotherms of hydrogen at 100 and 150 K. The present model is similar than the current existing theories for quantum fluids.
机译:为了替代量子粒子的路径积分同构,在密度函数计算中提出了一种有效的聚合物环模型,用于单壁碳纳米管中氢的吸附。量子粒子多余的固有亥姆霍兹能量包括来自硬球排斥,原子间键合和软吸引的贡献。前两个贡献是通过Yu和Wu [J.化学物理117,2368(2002)],最后的贡献是使用Weeks-Chandler-Anderson势从平均场近似获得的。对于管内氢分子的密度函数,理论预测与蒙特卡洛模拟数据非常吻合。另外,将所提出的模型应用于在100和150 K下氢的吸附等温线的计算。该模型与当前现有的量子流体理论相似。

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