Molecular Dynamics Simulation on an Aqueous Solution of Calcite

游秀芬; 张雪峰

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Molecular Dynamics Simulation on an Aqueous Solution of Calcite

更新时间：2026-09-14

- Molecular Dynamics Simulation on an Aqueous Solution of Calcite
- 方解石水溶液结晶的分子动力学模拟
- Vol. 34, Issue 2, Pages: 170-173(2013)
- 作者机构：
  
  1. 太原大学教育学院物理系
  2. 内蒙古科技大学数理与生物工程学院
- 作者简介：
- 基金信息：
- DOI：
  CLC：
- Published：2013
- 稿件说明：
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游秀芬, 张雪峰. Molecular Dynamics Simulation on an Aqueous Solution of Calcite[J]. 2013, 34(2): 170-173.
DOI：

游秀芬, 张雪峰. Molecular Dynamics Simulation on an Aqueous Solution of Calcite[J]. 2013, 34(2): 170-173. DOI：

摘要

将方解石水溶液看作正则系综

采用分子动力学方法对构建的方解石水溶液进行模拟计算

模拟了温度从273～373K变化时方解石水溶液的结晶情况.通过分析不同温度下的扩散系数

径向分布函数图以及结合能的大小

得出水溶液随着温度的升高

水分子的扩散系数不断增大

Ca2+和CO23-的扩散系数在293K时相对较小

容易结晶.计算了293K时方解石水溶液中的Ca2+和CO32-的径向分布函数

得到在距离为2.1处最容易结晶.另外

通过计算得到方解石在(1-1 0)晶面与Ca2+

CO32-的结合能为-0.38 kcal/mol.

Abstract

In order to study the calcite crystallization

the aqueous solution of calcite was treated as a canonical ensemble by using Molecular dynamics simulate the calcite system whose temperature ranges from 273 K to 373 K.The conclusions are drew that the diffusion coefficient of water molecules increases ceaselessly with the increasing of the temperature and that the diffusion coefficients of Ca2+ and CO2-3 are relatively small and the aqueous solution of calcite is easy to crystallize when the temperature is 293 K by analysing the diffusion coefficient and the radial distribution function and the binding energy in different temperature.And it’s also concluded that the aqueous solution of calcite is the easiest to crystalline at the distance of 2.1  by calculating the radial distribution function of Ca2+ and CO32- when the temperature of aqueous solution of calcite is 293 K.Then it’s calculated that the binding energy between(1-1 0) surface and Ca2+ and CO32- is-0.38 kcal/mol.

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references

吴绍祖.水质稳定剂[M].兰州:兰州大学出版社,1993.

Taborek J,Aoki T,Ritter R B,et al.Fouling:Themajor unsolved problem in heat transfer[J].Chem.Eng.Progress,1972,68(2):59-68.

Garrett-Price B A,Smith B A,Watts R L,et al.Fouling of Heat Exchanger-Characteristics,Costs,Prevention,Control and Removal[M].Park Ridge,New Jersey:Noyes Publications,1985.

齐丽英,张雪峰,李永红.低频高梯度磁场频率对碳酸钙结垢的影响研究[J].内蒙古科技大学学报,2008,27(3):271-273.Qi Liying,Zhang Xuefeng,Li Yonghong.Effect offrequency on CaCO3 scale by low frequency highgradient magnetic field[J].Journal of Inner MongoliaUniversity of Science and Technology,2008,27(3):271-273.(in Chinese)

王世燕.阻垢剂影响方解石晶体生长机制的分子动力学研究[D].青岛:中国石油大学,2007.

陈正隆,徐为人,汤立达.分子模拟的理论与实践[M].北京:化学工业出版社,2007.

Frenkel&Smit.分子模拟-从算法到应用[M].汪文川等译.北京:化学工业出版社,2002.

Sun H.Compass:an ab initio force-field optimized forcondensed-phase applications-overview with details onalkane and benzene compounds[J].J.Phys.Chem.B,1998,102:7338-7364.

杨小振.分子模拟与高分子材料[M].北京:科学出版社,2002.

Ha。dicke E,Rieger J,Rau I U,et al.Moleculardynamics simulations of the incrustation inhibitionby polymeric additives[J].Physical ChemistryChemical Physics,1999,1:3891-3898.

王大放.用分子动力学方法模拟高压电场对碳酸钙结晶过程的影响[D].青岛:中国石油大学,2010.

张曙光,石文艳,雷武.水溶性聚合物与方解石晶体相互作用的MD模拟[J].物理化学学报,2005,21(11):1198-1204.Zhang Shuguang,Shi Wenyan,Lei Wu.Moleculardynamics simulation of interaction between calcitecrystal and water-soluble polymers[J].Acta Phys.Chim.Sin.,2005,21(11):1198-1204.(in Chinese)

王大放,黄柳宾.碳酸钙水溶液结晶的MD模拟[J].科学计算与工程,2009,11(12):6619-6623.Wang Dafang,Huang Liubin.Molecular dynamicssimulation on an aqueous solution of calciumcarbonate[J].Science Technology and Engineering,2009,11(12):6619-6623.(in Chinese)

Heermann D W.理论物理学中的计算机模拟方法[M].秦克诚译.北京:北京大学出版社,1996.

田裕鑫.静电场对碳酸钙溶液结晶影响的分子动力学研究[D].青岛:中国石油大学,2008.

秦善.晶体学原理[M].北京:北京大学出版社,2004.

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