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

XU Yao; LIU Yuelong; LIU Gousheng

doi:10.3969/j.issn.0438-1157.2014.12.023

您当前的位置：

首页 >

文章列表页 >

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

更新时间：2025-12-10

- Molecular dynamics simulation of water molecules adsorbed at muscovite (001) surface
- CIESC Journal Issue 12, Pages: 4814-4822(2014)
- 作者机构：
  
  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
- 作者简介：
- 基金信息：
- DOI：10.3969/j.issn.0438-1157.2014.12.023
  CLC： 363.2
- Online First：05 December 2014，
  
  Published：05 December 2014
- 稿件说明：
移动端阅览
XU Yao, LIU Yuelong, LIU Gousheng. Molecular dynamics simulation of water molecules adsorbed at muscovite (001) surface[J]. CIESC Journal, 2014, (12): 4814-4822.
DOI：

XU Yao, LIU Yuelong, LIU Gousheng. Molecular dynamics simulation of water molecules adsorbed at muscovite (001) surface[J]. CIESC Journal, 2014, (12): 4814-4822. DOI： 10.3969/j.issn.0438-1157.2014.12.023.

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.

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+.

关键词

Keywords

references

Views

1176

下载量

CSCD

Alert me when the article has been cited

提交

Tools

Publicity Resources

Construction and operation characteristics of countercurrent-cocurrent dissolved air flotation

Adaptive modeling of simulated moving bed based on KELM-ANFIS

The analysis of energy efficiency for TVSA-based direct air capture system

Y-doped modification of rutile phase TiO2: regulation of photoexcitation properties for acetylacetone sensing and first-principles studies

Preparation of biobased polyurethane adhesives for flexible packaging and their water-resistance and thermal stability assessment

Related Author

WANG Yonglei

LIU Baozhen

ZHANG Kefeng

LI Mei

JIA Ruibao

SONG Wuchang

LI Jun

CHEN Yuxiang

Related Institution

College of Environmental and Municipal Engineering, Shandong Jianzhu University

Co-Innovation Center of Green Building,, Shandong

Shandong Province City Water Supply and Drainage Water Quality Monitoring Center

Key Laboratory of Beijing for Water Quality Science and Water Environment Recovery Engineering, College of Architecture and Civil Engineering, Beijing University of Technology

Key Laboratory of Advanced Control for Light Industry Process of the Ministry of Education, Jiangnan University

⁰