• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文会议>TechConnect World Innovation Conference Expo >Structure and the interactions in the crystal structure of cellulose IIII calculated by using ab initio molecular dynamics simulation
【24h】

Structure and the interactions in the crystal structure of cellulose IIII calculated by using ab initio molecular dynamics simulation

机译：用AB Initio分子动力学模拟计算纤维素IIII晶体结构的结构和相互作用

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

摘要

The structure and the interactions existing in the crystal of cellulose IIII was evaluated by using the computational chemical approach. Cellulose is one of the most abundant renewable resources and the application of it to use as a future energy and materials has been progressing. In this study, we performed the optimization and ab initio molecular dynamics simulation of cellulose IIII to investigate the detail information of it. We previously performed the geometry optimization with variable-cell relaxation using the Quantum ESPRESSO program and showed that it is in good agreement with the experimentally obtained crystal structure. However, the cell parameters were slightly smaller than the experimental one which was observed at an ambient temperature. The smaller cell parameter can be considered as an effect of the thermal expansion. That is, the optimized structure with density functional theory corresponds to that at 0K. Therefore, in this work, we performed ab initio molecular dynanics simulation at the temperature from 100K to 500K and investigated the temperature effect of the cell parameters. The results showed that the thermal expansion, especially in the "a" axis direction, was observed during the increment of the temperature.
机译：通过使用计算化学方法评估纤维素IIII晶体中存在的结构和相互作用。纤维素是最丰富的可再生资源之一，并且将其应用于未来的能源和材料的进展。在这项研究中，我们进行了纤维素IIII的优化和AB Initio分子动力学模拟，以研究其细节信息。我们之前使用量子浓缩咖啡程进行了可变单元放松的几何优化，并表明它与实验获得的晶体结构很好。然而，细胞参数略小于在环境温度下观察到的实验性。较小的细胞参数可以被认为是热膨胀的效果。也就是说，具有密度泛函理论的优化结构对应于0K处的结构。因此，在这项工作中，我们在100K至500K的温度下进行了AB Initio分子模拟，并研究了细胞参数的温度效应。结果表明，在温度的增量期间观察到在温度的增量期间观察到热膨胀，特别是在“轴方向上”。

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