...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Journal of Computational Physics >A stochastic thermostat algorithm for coarse-grained thermomechanical modeling of large-scale soft matters: Theory and application to microfilaments
【24h】

A stochastic thermostat algorithm for coarse-grained thermomechanical modeling of large-scale soft matters: Theory and application to microfilaments

机译：大型软质物质粗粒热力学建模的随机恒温器算法：微丝理论与应用

获取原文
获取原文并翻译 | 示例
   

获取外文期刊封面封底 >>

       
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

As all-atom molecular dynamics method is limited by its enormous computational cost, various coarse-grained strategies have been developed to extend the length scale of soft matters in the modeling of mechanical behaviors. However, the classical thermostat algorithm in highly coarse-grained molecular dynamics method would underestimate the thermodynamic behaviors of soft matters (e.g. microfilaments in cells), which can weaken the ability of materials to overcome local energy traps in granular modeling. Based on all-atom molecular dynamics modeling of microfilament fragments (G-actin clusters), a new stochastic thermostat algorithm is developed to retain the representation of thermodynamic properties of microfilaments at extra coarse-grained level. The accuracy of this stochastic thermostat algorithm is validated by all-atom MD simulation. This new stochastic thermostat algorithm provides an efficient way to investigate the thermomechanical properties of large-scale soft matters.
机译：由于全原子分子动力学方法受到其巨大的计算成本的限制，因此已开发出各种粗粒度策略来扩展力学行为建模中软物质的长度尺度。但是，高度粗粒度分子动力学方法中的经典恒温器算法会低估软物质（例如细胞中的微丝）的热力学行为，这可能会削弱材料克服颗粒建模中局部能量陷阱的能力。基于微丝片段（G-肌动蛋白簇）的全原子分子动力学模型，开发了一种新的随机恒温器算法，以将微丝的热力学性质的表示保持在额外的粗粒度水平。该随机恒温器算法的准确性已通过全原子MD模拟得到了验证。这种新的随机恒温器算法提供了一种有效的方法来研究大型软物质的热机械性质。

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