Acta Chimica Sinica ›› 2006, Vol. 64 ›› Issue (17): 1817-1823. Previous Articles     Next Articles

Original Articles

羧酸共聚物与方解石晶体相互作用的MD模拟

石文艳1,2; 王风云*,1; 夏明珠1; 雷武1; 张曙光1   

  1. (1南京理工大学工业化学研究所 南京 210094)
    (2盐城工学院化学与生物工程学院应用化学系 盐城 224003)
  • 收稿日期:2005-09-29 修回日期:2006-02-13 出版日期:2006-09-14 发布日期:2006-09-14
  • 通讯作者: 王风云

Molecular Dynamics Simulation of Interaction between Carboxylate Copolymer and Calcite Crystal

SHI Wen-Yan1,2; WANG Feng-Yun*,1; XIA Ming-Zhu1; LEI Wu1; ZHANG Shu-Guang1   

  1. (1 Institute of Industrial Chemistry, Nanjing University of Science & Technology, Nanjing 210094)
    (2 Department of Applied Chemistry, College of Chemical and Biological Engineering, Yancheng Institute of Technology, Yancheng 224003)
  • Received:2005-09-29 Revised:2006-02-13 Online:2006-09-14 Published:2006-09-14
  • Contact: WANG Feng-Yun

This paper mainly simulates the interactions, in way of molecular dynamics, between four kinds of carboxylate copolymers, such as acrylic acid-methyl acrylate copolymer (AA-MAE), acrylic acid- 2-hydroxypropyl acrylate copolymer (AA-HPA), acrylic acid-maleic acid (AA-MA), hydrolysed polymaleic anhydride (HPMA) and (110) crystal surface of calcite crystal. The results show that the orders of binding energy of the four polymers with (110) crystal surface are as follows: AA-MA>HPMA>AA-HPA>AA-MAE, while the analysis of various interactions and radial distribution functions of all systems indicates that binding energies are mainly provided by coulomb interaction including electrovalent bond and a spot of hydrogen bond. Polymers were deformed during their combination with calcite crystal surfaces, with the deformation energies of polymers far less than respective nonbond energies. The dynamics behaviors of carboxyls at different positions of polymer chains are widely different. Carboxyls at the end of chains oscillate more rapidly than those in the middle, therefore the middle ones have more effective scale inhibitor ability than the end segments because they combine with calcite crystal more firmly.

Key words: molecular dynamics, carboxylate copolymer, calcite, binding energy, deformation energy, radial distribution function