水分子在白云母表面吸附的分子动力学模拟

doi:10.3969/j.issn.0438-1157.2014.12.023

化工学报 ›› 2014, Vol. 65 ›› Issue (12): 4814-4822.DOI: 10.3969/j.issn.0438-1157.2014.12.023

水分子在白云母表面吸附的分子动力学模拟

徐尧¹, 刘跃龙², 刘够生¹

1. 华东理工大学化学工程联合国家重点实验室, 上海 200237;
2. 江西科技师范大学化学化工学院, 江西南昌 330013

收稿日期:2014-03-12 修回日期:2014-08-31 出版日期:2014-12-05 发布日期:2014-12-05
通讯作者: 刘够生
基金资助:
国家自然科学基金项目(51164009).

Molecular dynamics simulation of water molecules adsorbed at muscovite (001) surface

XU Yao¹, LIU Yuelong², LIU Gousheng¹

1. State Key Laboratory of Chemical Engineering, East China University of Science and Technology, Shanghai 200237, China;
2. School of Chemistry and Chemical Engineering, Jiangxi Science and Technology Normal University, Nanchang 330013, Jiangxi, China

Received:2014-03-12 Revised:2014-08-31 Online:2014-12-05 Published:2014-12-05
Supported by:
supported by the National Natural Science Foundation of China (51164009).

摘要/Abstract

摘要： 作为一种重要的化工分离技术,浮选过程中的固/液界面现象极为重要.利用PCFF_phyllosilicates力场对不同数量的水分子在白云母表面的吸附情况进行了分子动力学研究,考察了原子密度分布、氢键相对浓度分布、径向分布函数、均方位移和表面K⁺密度场等性质.结果表明:水分子达到单层覆盖后,靠近白云母(001)表面的前3层水分子的数目不随水分子的进一步增多发生改变;界面处的水分子比远离表面的水分子排列更为有序;原子密度分布、氢键相对浓度分布结果详细反映了白云母基质对水分子微观影响的"固体效应".研究还表明,表面K⁺在水化条件下移动性差,尤其是z方向流动性最差,K⁺密度场图也证明[Si₄Al₂]^-K⁺结构非常稳定.

关键词: 白云母, 吸附, 界面, 分子模拟, 浮选

Abstract: As an important separation technique, microscopic phenomena of solid/liquid interface are crucial in flotation process. A molecular dynamics simulation is performed with PCFF_phyllosilicates force field to study the adsorption of water molecules on the muscovite surface, and atomic density profiles, hydrogen bond profiles, radical distribution function, mean squared displacement and density field are calculated. Results show that at a surface with water coverage larger than 1, the number of water molecules in the first three layers near the muscovite (001) surface will be stable with the increase of water molecules; water molecules closed to the surface represent much more ordering than those far from the surface; "solid effect" in the microscopic phenomena in the water solution is stressed by change trends of atomic density profiles and hydrogen bond profiles. It is found that K⁺ have poor mobility, especially in the z direction, and the stability of [Si₄Al₂]^-K⁺ structure is proven via the density field of K⁺.

Key words: muscovite, adsorption, interface, molecular dynamics simulation, flotation

中图分类号:

O363.2

徐尧, 刘跃龙, 刘够生. 水分子在白云母表面吸附的分子动力学模拟[J]. 化工学报, 2014, 65(12): 4814-4822.

XU Yao, LIU Yuelong, LIU Gousheng. Molecular dynamics simulation of water molecules adsorbed at muscovite (001) surface[J]. CIESC Journal, 2014, 65(12): 4814-4822.

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水分子在白云母表面吸附的分子动力学模拟

Molecular dynamics simulation of water molecules adsorbed at muscovite (001) surface

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