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相关概念视频

Potential Due to a Polarized Object01:29

Potential Due to a Polarized Object

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A neutral atom consists of a positively charged nucleus surrounded by a negatively charged electron cloud. When placed in an external electric field, the external electric force pulls the electrons and nucleus apart, opposite to the intrinsic attraction between the nucleus and the electrons. The opposing forces balance each other with a slight shift between the center of masses of the nucleus and the electron cloud, resulting in a polarized atom. On the other hand, a few molecules, like water,...
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一个快速的,方便的,分子动力学的可极化静电模型.

Liangyue Wang1, Michael Schauperl2, David L Mobley3

  • 1Department of Chemistry and Biochemistry, University of California, San Diego, California 92093, United States.

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概括

我们为分子动力学 (MD) 模拟开发了一种高效的极化静电模型. 该模型使用RESP-dPol和AM1-BCC-dPol方法,与非极化力场相比,提高了有机液体的精度.

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科学领域:

  • 计算化学计算化学
  • 分子动力学模拟模型
  • 物理化学 物理化学

背景情况:

  • 精确的分子建模需要精确的静电相互作用.
  • 现有的非极化力场往往难以捕捉静电电位的细微差别.
  • 极化力场的开发对于提高模拟精度至关重要.

研究的目的:

  • 为分子动力学 (MD) 模拟引入一个高效的可极化静电模型.
  • 提供两种新的方法,RESP-dPol和AM1-BCC-dPol,用于在可两极分化的框架内分配部分费用.
  • 为了能够准确地复制气相量子力学静电潜力.

主要方法:

  • 利用类型化,以原子为中心的极化性和计算效率的快速直接近似.
  • 开发了RESP-dPol作为RESP收费模型的概括.
  • 调整了AM1-BCC方法为AM1-BCC-dPol用于可极化模拟.
  • 参数化了含有C,N,O和H元素的分子模型.

主要成果:

  • 基准测试显示,与气相二极子时刻和分子极化性有很好的一致性.
  • 该模型对于有机液体的静电介电常数与非极化力场相比,取得了明显更准确的结果.
  • 与固定电荷模型相比,MD模拟运行效率高,速度仅增加了3.6倍.

结论:

  • RESP-dPol和AM1-BCC-dPol在固定电荷力场上提供了更好的精度.
  • 这些方法可以作为开发通用,负担得起和可转移的极化力场的出色起点.
  • 实施的软件与开放力场倡议集成,促进进一步的开发和勘探.