Nucleation of NaCl nanoparticles in supercritical water: molecular dynamics simulations.
Nucleation of NaCl nanoparticles in supercritical water: molecular dynamics simulations.
复制标题
超临界水中 NaCl 纳米粒子的成核：分子动力学模拟。
DOI：
10.1021/jp709688g
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发表时间：
2008
期刊：
影响因子：
--
通讯作者：
I. M. Svishchev
中科院分区：
文献类型：
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作者：
Istok G. Nahtigal;A. Zasetsky;I. M. Svishchev
用分子动力学模拟方法研究了纳米氯化钠在超临界水中的形成过程。在673-1073K和0.17-0.34g/cm(3)的温度和密度范围内，我们模拟了盐浓度为5.1wt%的NaC l-H_2O溶液中颗粒的成核和生长。报道了团簇大小分布、临界核大小和团簇寿命。新出现的星系团的大小分布显示出对系统密度的强烈依赖，在较低的密度下形成更大的星系团。由大约14-24个离子组成的团簇对于所考察的热力学状态似乎是关键的。发现临界团簇的局域结构是无定形的。包含20个以上离子的团簇的寿命值在10-50ps的范围内。我们计算了氯化钠的成核率，其数量级为10(28)cm(-3)S(-1)。
Formation of NaCl nanoparticles in supercritical water is studied using molecular dynamics simulation method. We have simulated particle nucleation and growth in NaCl-H2O fluids, with salt concentration of 5.1 wt %, in the temperature and density range of 673-1073 K and 0.17-0.34 g/cm(3), respectively. The cluster size distributions, the size of critical nuclei and cluster lifetimes are reported. The size distribution of emerging clusters shows a very strong dependence on the system's density, with larger clusters forming at lower densities. Clusters consisting of approximately 14-24 ions appear critical for the thermodynamic states examined. The local structures of critical clusters are found to be amorphous. The lifetime values for clusters containing more than 20 ions are in the range of 10-50 ps. We have calculated the NaCl nucleation rates, which appear to be on the order of 10(28) cm(-3) s(-1).