水中颗粒-颗粒和颗粒-气泡间引力的分子动力学仿真

doi:10.16182/j.issn1004731x.joss.201708020

系统仿真学报 ›› 2017, Vol. 29 ›› Issue (8): 1795-1801.doi: 10.16182/j.issn1004731x.joss.201708020

水中颗粒-颗粒和颗粒-气泡间引力的分子动力学仿真

骆庆群, 杨洁明

太原理工大学新型传感器与智能控制教育部与山西重点实验室,太原 030024

收稿日期:2015-09-24 发布日期:2020-06-01
作者简介:骆庆群(1978-),男,河北饶阳,博士生,研究方向为气体在疏水表面的吸附;杨洁明(1956-),女,山西太古,博士,教授,研究方向为煤炭浮选的控制和浮选机理。
基金资助:
国家自然科学基金(21376161),山西省科技攻关项目(20120321004-03)

Interaction of Particle-Particle and Particle-Bubble in Water:Molecular Dynamics Simulation

Luo Qingqun, Yang Jieming

Taiyuan University of Technology, Key Laboratory Advanced Transducers and Intelligent Control System, Ministry of Education,Taiyuan 030024, China

Received:2015-09-24 Published:2020-06-01

摘要/Abstract

摘要： 通过分子动力学模拟的方法建立了疏水颗粒之间、疏水颗粒与气泡之间相互作用的模型,阐明了疏水表面间和疏水表面与气泡间纳米气泡桥的形成和消失过程,并定量计算了纳米气泡桥的作用距离和作用力大小。结果表明：溶解在水中的气体会在疏水表面吸附,当疏水颗粒彼此靠近到一定程度时,吸附在它们表面上的气体会相互连通形成纳米气泡桥;同样,当疏水颗粒和气泡接近到一定程度时,吸附在疏水颗粒表面的气体也会与气泡内的气体相互连通形成纳米气泡桥,纳米气泡桥是它们之间引力的根源。

关键词: 疏水作用, 分子动力学模拟, 纳米气泡桥, 平均力势

Abstract: Graphene and a bulk of gas were used to represent a part of particle and a part of bubble, respectively, and their interactions in liquid water with dissolved gas were simulated. Changes of the structural phase diagram, the gas density, and the potential of mean force were analyzed. The results show that the interactions of particle-particle and particle-bubble are both related to the nanobubble bridges therein. The forming processes of nanobubble bridges were shown in details. The range of nanobubble bridges and the energy change of the system were quantitatively calculated.

Key words: hydrophobic interaction, molecular dynamics, nanobubble bridge, potential of mean force

中图分类号:

骆庆群, 杨洁明. 水中颗粒-颗粒和颗粒-气泡间引力的分子动力学仿真[J]. 系统仿真学报, 2017, 29(8): 1795-1801.

Luo Qingqun, Yang Jieming. Interaction of Particle-Particle and Particle-Bubble in Water:Molecular Dynamics Simulation[J]. Journal of System Simulation, 2017, 29(8): 1795-1801.

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水中颗粒-颗粒和颗粒-气泡间引力的分子动力学仿真

Interaction of Particle-Particle and Particle-Bubble in Water:Molecular Dynamics Simulation

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