Molecular dynamics simulation for chemically reactive substances. Fluorine
Molecular dynamics simulation for chemically reactive substances. Fluorine
复制标题
化学反应物质的分子动力学模拟。
DOI：
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发表时间：
1988
期刊：
影响因子：
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通讯作者：
T. Weber
中科院分区：
文献类型：
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作者：
F. Stillinger;T. Weber
利用分子动力学计算机模拟方法研究了高活性元素氟在流体相中的物理化学性质。基础模型近似的能量的基态的任意收集的氟原子与两个和三个原子的相互作用的组合。经典模拟采用了1000个原子周期性的边界条件。双原子分子自发形成，在低温下稳定，但在高温下发生解离和原子交换反应。势能超曲面上的最陡下降淬火揭示了低温未离解液体存在与温度无关的固有结构。解离被发现是强烈增强，在高密度由于相对较强的溶剂化的化学未键合的氟原子。从远高于临界温度的流体缓慢冷却，在三相点密度的八分之一，产生...
Molecular dynamics computer simulation has been utilized to study physical and chemical properties of the highly reactive element fluorine in its fluid phases. The underlying model approximates the energy of the ground electronic state for an arbitrary collection of fluorine atoms with a combination of two and three atom interactions. The classical simulation employed 1000 atoms subject to periodic boundary conditions. Diatomic molecules spontaneously form and are stable at low temperatures, but dissociation and atom exchange reactions occur at high temperatures. Steepest‐descent quenching on the potential energy hypersurface reveals the presence of a temperature‐independent inherent structure for the low‐temperature undissociated liquid. Dissociation is found to be strongly enhanced at high density owing to relatively strong solvation by diatomics of chemically unbonded fluorine atoms. Slow cooling of the fluid from well above the critical temperature, at one‐eighth of the triple‐point density, produced ...