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Molecular Dynamics Simulation on Scale Inhibition Mechanism of Polyepoxysuccinic Acid to Calcium Sulphate
Jian-ping Zeng,Feng-he Wang,Chen Zhou,Xue-dong Gong*
Author NameAffiliationE-mail
Jian-ping Zeng Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094, ChinaSchool of Chemical and Biological Engineering, Yancheng Institute of Technology, Yancheng 224003, China  
Feng-he Wang Department of Environmental Science and Engineering, Nanjing Normal University, Nanjing 210042, China  
Chen Zhou Zhejiang Electric Power Test and Research Institute, Hangzhou 310014, China  
Xue-dong Gong* Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094, China gongxd325@mail.njust.edu.cn 
Abstract:
Molecular dynamics simulation has been performed to simulate the interaction between PESA and the (001) face of anhydrite crystal CaSO4 at different temperatures with the presence of various number of H2O molecules. The results show that PESA can effectively prevent the growth of CaSO4 scale at 323-343 K. At the same temperature, the binding energy between PESA and the (001) face of CaSO4 for systems with various number of H2O has the order of Ebind(0H2O)>Ebind(200-400H2O)>Ebind(100H2O). For the same system at different temperatures the binding energies are close and are mainly contributed from the Coulomb interaction, including ionic bonds. The bonds are formed between the calcium atoms of anhydrite scale crystal and the oxygen atoms of the carboxyl group of PESA. Hydrogen bonds are formed between the O atoms of the carboxyl group of PESA and the H atoms of H2O. van der Waals interaction is conducive to the stability of the system of PESA, H2O, and CaSO4. The radial distribution functions of O(carbonyl of PESA)-H(H2O),O(CaSO4)-H(H2O), and O(CaSO4)-H(PESA) imply that solvents have effects on the anti-scale performance of PESA to CaSO4.
Key words:  Polyepoxysuccinic acid, Calcium sulphate, Molecular dynamics, Binding en-ergy, Radial distribution function
FundProject:
聚环氧琥珀酸阻硫酸钙垢机理的分子动力学模拟
曾建平,王风贺,周臣,贡雪东*
摘要:
在不同温度不同水分子环境中对聚环氧琥珀酸(PESA)阻垢剂与硬石膏晶体主要生长面(001)的相互作用进行了分子动力学模拟. 结果表明:在323~343 K时,不同水分子数中PESA都能有效阻止CaSO4垢的生长;同一水分子数中,不同温度下的结合能比较接近. 体系的结合能主要由库仑能变(包括离子键)提供,硬石膏晶体中的Ca原子与PESA中的羰基O原子发生了成键作用. PESA中羧基O原子和水分子中H原子之间存在氢键作用,而范德华相互作用有助于该PESA-H2O-CaCO3相互作用体系的形成. O(PESA的羧基)-H(H2O)、O(CaSO4)-H(H2O)和O(CaSO4)-H(PESA)原子对的径向分布函数表明,溶剂分子对聚环氧琥珀酸阻硫酸钙的阻垢性能有影响.
关键词:  聚环氧琥珀酸,硫酸钙,分子动力学,结合能,径向分布函数
DOI:10.1088/1674-0068/25/02/219-225
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