Molecular dynamics simulation with the charge response kernel: Diffusion dynamics of pyrazine and pyrazinyl radical in methanol
Molecular dynamics simulation with the charge response kernel: Diffusion dynamics of pyrazine and pyrazinyl radical in methanol
复制标题
使用电荷响应核的分子动力学模拟：吡嗪和吡嗪基自由基在甲醇中的扩散动力学
DOI：
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发表时间：
1998
期刊：
影响因子：
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通讯作者：
S. Kato
中科院分区：
文献类型：
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作者：
A. Morita;S. Kato
本研究涉及两个主题。首先是将电荷响应核（∂Qa/∂Vb）加入到分子动力学模拟中，其中Qa表示a点的部分电荷，Vb表示b点的静电势。响应核在我们之前的研究中从头开始计算[a]。森田和加藤，J. Am。化学。Soc. 119, 4021(1997)]，它提供了一种描述溶液中极化效应的有用方法，具有第1节讨论的几个优点。第二个主题是利用上述过程阐明一些芳香自由基异常缓慢的扩散。结果表明，吡嗪基自由基（抽氢产物）和吡嗪基自由基（母体）极化效应的差异表现在扩散系数上。摩擦力的分析揭示了不同的扩散动力学。
The present study involves two themes. The first is to incorporate the charge response kernel (∂Qa/∂Vb) into the molecular dynamics simulation, where Qa denotes the partial charge at the site a and Vb the electrostatic potential at the site b. The response kernel was ab initio calculated in our previous study [A. Morita and S. Kato, J. Am. Chem. Soc. 119, 4021 (1997)], and it provides a useful way to describe the polarization effect in solution, with several advantages discussed in Sec. I. The second theme is to elucidate the anomalously slow diffusion of some aromatic radicals using the above procedure. It demonstrated that the difference in the polarization effect of pyrazinyl radical (product of hydrogen abstraction) and pyrazine (parent) manifests itself in the diffusion coefficients. The analysis of the frictional force revealed the different dynamics of diffusion.