Molecular dynamics simulation of interaction between carboxylate copolymer and calcite crystal

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 (1 (1) over bar0) crystal surface of calcite crystal. The results show that the orders of binding energy of the four polymers with (1 (1) over bar0) 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.