Properties of aging FeCl(2) clusters grown in supercritical water investigated by molecular dynamics simulations.
Properties of aging FeCl(2) clusters grown in supercritical water investigated by molecular dynamics simulations.
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DOI：
10.1063/1.3270158
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发表时间：
2010-01
期刊：
影响因子：
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通讯作者：
N. Lümmen;B. Kvamme
中科院分区：
文献类型：
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作者：
N. Lümmen;B. Kvamme
我们用分子动力学模拟方法研究了FeCl2纳米粒子在超临界水中的生长和性质。在小于250ps的时间内完成粒子生长后，分析老化团簇的选定性质，如结构、形状和晶体水分含量，模拟时间长达1.5 ns。观察到团簇的快速生长和形状松弛。分析了星团大小、自转半径和转动惯量随时间的变化规律。研究发现，作为星团一部分的水分子的数量几乎随着星团大小的增加而线性增加。团簇碰撞后，团簇的形状松弛发生得更快，比团簇重组结构和达到高度有序的基态结构所需的时间更快。由径向分布函数分析的团簇结构随时间的发展几乎没有变化，但随系统温度和系统密度的变化显著。
We have investigated the growth and properties of FeCl(2) nanoparticles from supercritical water by molecular dynamics simulations. After particle growth had finished after less than 250 ps, selected properties of the aging clusters such as structure, shape, and amount of crystal water content were analyzed for up to 1.5 ns simulation time. Very quick growth and shape relaxation of the clusters are observed. The developments of cluster size, radius of gyration, and moments of inertia with time have been analyzed. The number of water molecules that are part of the clusters is found to increase almost linearly with cluster size. The shape relaxation of the clusters happens faster after cluster-cluster collisions and faster than the time needed for the clusters to reorganize their structure and attain a highly ordered ground state structure. The development of the cluster structure with time as analyzed by radial distribution functions shows hardly any changes over time, but shows significant variations with system temperature and system density.