文献类型：期刊文献

英文题名：Environmental Study on Molecular Dynamics Simulation of the Adsorption of CaCO3 Molecules and Polyacrylic Acid (PAA) on Fe and Fe2O3 Surfaces in Aqueous Solutions

作者：Li, Changjun[1,2];Zhang, Chaoyi[1,2];Liao, Kexi[1,2];Zhang, Wuping[3]

机构：[1]Southwest Petr Univ, Petr Engn Sch, Chengdu 610500, Sichuan, Peoples R China;[2]Southwest Petr Univ, CNPC Key Lab Oil & Gas Storage & Transportat, Chengdu 610500, Sichuan, Peoples R China;[3]East China Univ Sci & Technol, Inst Chem Engn, Shanghai 200237, Peoples R China

年份：2019

卷号：28

期号：107

起止页码：3119

外文期刊名：EKOLOJI

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000461678300348)】；

语种：英文

外文关键词：CaCO3 molecules; metal surface; binding energy; connective mode; effect of PAA; environmental inhibitor

摘要：An understanding of the factors controlling the chemodynamics of fluoroquinolone antibiotics in different environmental matrices is a necessary prerequisite to the assessment of their potential impact on nontarget organisms in soils and receiving waters. The molecular dynamics simulation was used to study the adsorption of CaCO3 molecules and polyacrylic acid on two types of metal surfaces in aqueous solutions in this paper. The binding energy was calculated by the sum of the single-point energy of two components minus the energy of configuration that contains these two components. All values of the binding energy were positive. CaCO3 or polyacrylic acid molecules can adsorb onto the Fe surface by the Van der Waals force. However, when CaCO3 and polyacrylic acid molecules are absorbed on the Fe2O3 surface, the main binding forces are Coulomb force and hydrogen bonding, respectively. In addition, the interaction forces between CaCO3 molecules and polyacrylic acid are electrovalent bonds, hydrogen bonds and Coulomb force. When the solution contains polyacrylic acid, The CaCO3 molecules are forced to move far away from the metal surface by two effects of polyacrylic acid: (1) polyacrylic acid occupies positions near the metal surface; (2) CaCO3 molecules are absorbed on floating sections of polyacrylic acid and moved further away from the metal surface.