...
首页> 外文期刊>Journal of Physics. Condensed Matter >Transition path sampling: throwing ropes over mountains in the dark
【24h】

Transition path sampling: throwing ropes over mountains in the dark

机译:过渡路径采样:在黑暗中用绳子砸山

获取原文
获取原文并翻译 | 示例
           

摘要

Understanding rare transitions occurring in complex systems, for instance chemical reactions in solution, poses the problem of finding and analysing the trajectories that move from one basin of attraction to another on a complicated potential energy surface. We have developed a systematic approach for Ending these trajectories using computer simulations without preconceived knowledge of transition states. The approach follows from a novel statistical mechanics and thermodynamics of trajectories and has been demonstrated with several applications. [References: 11]
机译:了解复杂系统中发生的罕见跃迁(例如溶液中的化学反应)会带来一个问题,即发现并分析从一个吸引盆地到另一个在复杂势能面上的轨迹。我们已经开发出了一种使用计算机模拟来结束这些轨迹的系统方法,而无需预先了解过渡状态。该方法源于轨迹的新型统计力学和热力学,并已在多种应用中得到了证明。 [参考:11]

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