DFT Study on mechanochemical bond breaking in COGEF and Molecular Dynamics simulations
DFT Study on mechanochemical bond breaking in COGEF and Molecular Dynamics simulations
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DOI：
10.1016/j.procs.2011.04.125
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发表时间：
2011
期刊：
影响因子：
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通讯作者：
B. Szyja;E. Pidko;R. Groote;E. Hensen;R. Sijbesma
中科院分区：
文献类型：
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作者：
B. Szyja;E. Pidko;R. Groote;E. Hensen;R. Sijbesma
我们提出了一种方法来研究机械化学键断裂（即由外部机械力引起的）通过分子动力学模拟。该方法是基于施加作用在特定原子的所需方向上的人工力，这被称为导向分子动力学方法。我们将SMD方法应用于DFT分子动力学中，与经典的SMD方法中的力场势相反。我们将此方法应用于由两个咪唑环配位的银阳离子组成的示例体系，以研究外力作用下的键断裂现象。此外，该方法使我们能够评估打破键所需的力，并观察伴随键断裂的不同现象，如键的拉伸和势能面的变化。断裂力的计算结果与实验值吻合较好。我们打算将该方法用于我们小组实验研究的其他系统。
We present a method for studying mechanochemical bond breaking (i.e. induced by the external mechanical force) by means of Molecular Dynamics simulations. The method is based on application of artificial force acting in desired direction particular atoms, which is known as the Steered Molecular Dynamics method. We have applied SMD formalism to the DFT Molecular Dynamics, opposite to classical force-field potential in original SMD method. We have applied this method to the example system consisting of silver cation coordinated by two imidazole rings in order to study the bond breaking phenomenon under the external force. Moreover, the method allowed us to evaluate the force necessary to break the bond and observe different phenomena accompanying the bond rupture such as stretching of the bond and changes in potential energy surface. Evaluated breaking force gives the results which are in good agreement with experimental value. We intend to use the method for other systems that we investigate experimentally in our group.