Approximate photochemical dynamics of azobenzene with reactive force fields.
Approximate photochemical dynamics of azobenzene with reactive force fields.
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DOI：
10.1063/1.4837237
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发表时间：
2013-12
期刊：
影响因子：
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通讯作者：
Yan Li;B. Hartke
中科院分区：
文献类型：
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作者：
Yan Li;B. Hartke
我们已经安装ReaxFF型的反应力场的接地和第一激发电子态的偶氮苯，使用遗传算法的全局参数优化。在耦合一个简单的能隙跃迁概率模型，这种设置允许完全力场为基础的模拟光化学顺式→反式和反式→顺式异构化偶氮苯，定性可接受的量子产率。这为分子机器的大规模动力学模拟铺平了道路，包括键断裂和形成（通过反应力场）以及光化学引擎（在这项工作中提出）。
We have fitted reactive force fields of the ReaxFF type to the ground and first excited electronic states of azobenzene, using global parameter optimization by genetic algorithms. Upon coupling with a simple energy-gap transition probability model, this setup allows for completely force-field-based simulations of photochemical cis→trans- and trans→cis-isomerizations of azobenzene, with qualitatively acceptable quantum yields. This paves the way towards large-scale dynamics simulations of molecular machines, including bond breaking and formation (via the reactive force field) as well as photochemical engines (presented in this work).