Molecular Dynamics Simulation on Scale Inhibition Mechanism of Polyepoxysuccinic Acid to Calcium Sulphate |
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| Authors: | Jian-ping Zeng Feng-he Wang Chen Zhou Xue-dong Gong |
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| Affiliation: | 1.Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094, China;School of Chemical and Biological Engineering, Yancheng Institute of Technology, Yancheng 224003, China2.Department of Environmental Science and Engineering, Nanjing Normal University, Nanjing 210042, China3.Zhejiang Electric Power Test and Research Institute, Hangzhou 310014, China4.Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094, China |
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| 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. |
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| Keywords: | Polyepoxysuccinic acid Calcium sulphate Molecular dynamics Binding en-ergy Radial distribution function |
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