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Molecular Dynamics Study of Interaction between Acrylamide Copolymers and Alumina Crystal
Feng-he Wang*,Feng-yun Wang,Xue-dong Gong
Author NameAffiliationE-mail
Feng-he Wang* Department of Environmental Science and Engineering, Nanjing Normal University, Nanjing 210042, China wangfenghe@njnu.edu.cn 
Feng-yun Wang Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094, China  
Xue-dong Gong Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094, China  
Abstract:
Four acrylamide polymer flocculants, anionic polyacrylamide P(AA-co-AM), cationic poly-acrylamide P(DMB-co-AM), nonionic polyacrylamide P(AM), and hydrophobical polyacry-lamide P(OA-co-AM) have been prepared by copolymerizing with acrylic acid, cationic monomer dimethylethyl (acryloxyethyl) ammonium bromide (DMB) and hydrophobical monomer octadecyl acrylate with acrylamide. The interactions between the flocculants with the (012) surface of alumina crystal (Al2O3) have been simulated by molecular dynamics method. All the polymers can bind tightly with Al2O3 crystal, the interaction between the O of polymers and Al of the (012) surface of Al2O3 is significantly strong. The order of binding energy is as follows: P(DMB-co-AM)>P(OA-co-AM)>P(AA-co-AM)>P(AM), implying a better flocculation performance of P(DMB-co-AM) than the others. Analy-sis indicates that binding energy is mainly determined by Coulomb interaction. Bonds are found between the O atoms of the polymers and the Al atoms of Al2O3. The poly-mers' structures deform when they combine with Al2O3 crystal, but the deformation en-ergies are low and far less than non-bonding energies. Flocculation experiments in sus-pension medium of 1%Kaolin show a transmittancy of 90.8% for 6 mg/L P(DMB-co-AM) and 73.0% for P(AM). The sequence of flocculation performance of four polymers is P(DMB-co-AM)>P(OA-co-AM)>P(AA-co-AM)>P(AM), which is in excellent agreement with the simulation results of binding energy.
Key words:  Molecular dynamics simulation, Acrylamide copolymer, Binding energy, Floc-culation
FundProject:
丙烯酰胺聚合物与氧化铝晶体相互作用的分子动力学模拟
王风贺*,王风云,贡雪东
摘要:
将丙烯酰胺单体分别与丙烯酸(AA)、阳离子单体丙烯酰氧乙基二甲基乙基溴化铵(DMB)、疏水性单体丙烯酸十八酯(OA)共聚,分别得到阴离子聚丙烯酰胺P(AA-co-AM)、阳离子聚丙烯酰胺P(DMB-co-AM)、非离子聚丙烯酰胺P(AM)和疏水性聚丙烯酰 胺P(OA-co-AM)等四种丙烯酰胺高分子絮凝剂. 用分子动力学方法,模拟计算了四种聚丙烯酰胺絮凝剂与氧化铝晶体(012)晶面的相互作用,以获得相应的形变能,结合能及理论排序,为阐释四种高分子絮凝剂的絮凝作用机理提供理论依据. 研究结果表明:四种聚合物分子相对Al2O3(012)面的初始位置均已贴近Al2O3(012)面,且絮凝剂分子中的O原子与Al2O3(012)面的Al原子之间存在强烈的相互作用;与Al2O3(012)晶面结合的高分子絮凝剂发生扭曲变形,但形变能远小于相应的非键作用能. Al2O3(012)晶面结合能的大小排序为P(DMB-co-AM)>P(OA-co-AM)>P(AA-co-AM)>P(AM), 显示四种絮凝剂中P(DMB-co-AM)的絮凝性能最佳,PAM絮凝效果最差.
关键词:  分子动力学,聚丙烯酰胺,结合能,絮凝
DOI:10.1088/1674-0068/25/05/571-576
分类号: