Caravaca Manuel, Sanchez-Andrada Pilar, Soto Antonio, Alajarin Mateo
University Centre of Defence at the Spanish Air Force Academy, Base Aerea de San Javier, C/Coronel Lopez Peña s/n, Santiago de la Ribera, 30720, Murcia, Spain.
Phys Chem Chem Phys. 2014 Dec 14;16(46):25409-20. doi: 10.1039/c4cp02079k. Epub 2014 Oct 24.
The kinetic-thermodynamic switching point of a multistep process, whose reaction mechanism has been elucidated by DFT calculations, can be calculated by means of an efficient model based on the Network Simulation Method (NSM). This method can solve, fast and effectively, a difficult system of differential equations derived from a complex kinetic scheme by establishing a formal equivalence between the chemical system and an electrical network. The NSM employs very short simulation times to determine the dependence of the switching time on the temperature, a fundamental topic to take control over the product composition which has not been treated exhaustively so far, and that could be applied for synthetic purposes avoiding laborious and costly experimental trials.
多步过程的动力学 - 热力学转换点，其反应机理已通过密度泛函理论（DFT）计算阐明，可以通过基于网络模拟方法（NSM）的有效模型来计算。该方法通过在化学系统和电网之间建立形式上的等效性，能够快速有效地求解由复杂动力学方案导出的困难微分方程组。NSM采用非常短的模拟时间来确定转换时间对温度的依赖性，这是控制产物组成的一个基本课题，迄今为止尚未得到详尽处理，并且可用于合成目的，避免繁琐且昂贵的实验试验。
