title: Study on Dicyandiamide-Imprinted Polymers with Computer-Aided Design.
abstract: With the aid of theoretical calculations, a series of molecularly imprinted polymers (MIPs) were designed and prepared for the recognition of dicyandiamide (DCD) via precipitation polymerization using acetonitrile as the solvent at 333 K. On the basis of the long-range correction method of M062X/6-31G(d,p), we simulated the bonding sites, bonding situations, binding energies, imprinted molar ratios, and the mechanisms of interaction between DCD and the functional monomers. Among acrylamide (AM),N,N'-methylenebisacrylamide (MBA), itaconic acid (IA), and methacrylic acid (MAA), MAA was confirmed as the best functional monomer, because the strongest interaction (the maximum number of hydrogen bonds and the lowest binding energy) occurs between DCD and MAA, when the optimal molar ratios for DCD to the functional monomers were used, respectively. Additionally, pentaerythritol triacrylate (PETA) was confirmed to be the best cross-linker among divinylbenzene (DVB), ethylene glycol dimethacrylate (EGDMA), trimethylolpropane trimethylacrylate (TRIM), and PETA. This is due to the facts that the weakest interaction (the highest binding energy) occurs between PETA and DCD, and the strongest interaction (the lowest binding energy) occurs between PETA and MAA. Depending on the results of theoretical calculations, a series of MIPs were prepared. Among them, the ones prepared using DCD, MAA, and PETA as the template, the functional monomer, and the cross-linker, respectively, exhibited the highest adsorption capacity for DCD. The apparent maximum absorption quantity of DCD on the MIP was 17.45 mg/g.
authors: College of Resources and Environment, Jilin Agricultural University, Changchun 130118, China. liangdadong@aliyun.com.
authors: Dadong
authors: D
authors: Liang
authors: Department of resources engineering, Guangxi Modern Polytechnic College, Guangxi 547000, China. m15672869883@163.com.
authors: Yan
authors: Y
authors: Wang
authors: College of Resources and Environment, Jilin Agricultural University, Changchun 130118, China. lsy3153204@126.com.
authors: Songyang
authors: S
authors: Li
authors: College of Resources and Environment, Jilin Agricultural University, Changchun 130118, China. liyuqingstudent@163.com.
authors: Yuqing
authors: Y
authors: Li
authors: College of Resources and Environment, Jilin Agricultural University, Changchun 130118, China. m18843186104@163.com.
authors: Miliang
authors: M
authors: Zhang
authors: College of Resources and Environment, Jilin Agricultural University, Changchun 130118, China. z1119517228@163.com.
authors: Yang
authors: Y
authors: Li
authors: College of Resources and Environment, Jilin Agricultural University, Changchun 130118, China. tian835116164@163.com.
authors: Weishuai
authors: W
authors: Tian
authors: College of Resources and Environment, Jilin Agricultural University, Changchun 130118, China. liujb@mail.ccut.edu.cn.
authors: Junbo
authors: J
authors: Liu
authors: College of Resources and Environment, Jilin Agricultural University, Changchun 130118, China. tangshanshan81@163.com.
authors: Shanshan
authors: S
authors: Tang
authors: Hebei Provincial Key Laboratory of Inorganic Nonmetallic Materials, College of Materials Science and Engineering, North China University of Science and Technology, Tangshan 063009, China. libo@ncst.edu.cn.
authors: Bo
authors: B
authors: Li
authors: College of Chemistry and Chemical Engineering, Chifeng University, Chifeng 024000, China. ruifajin@163.com.
authors: Ruifa
authors: R
authors: Jin
mesh_terms: D000178:Acrylamides / Q000737:chemistry; D000179:Acrylates / Q000737:chemistry; D000327:Adsorption; D003198:Computer Simulation; D017076:Computer-Aided Design; D003432:Cross-Linking Reagents / Q000737:chemistry; D006146:Guanidines / Q000032:analysis*; D008689:Methacrylates / Q000737:chemistry; D008958:Models, Molecular; D054802:Molecular Imprinting / Q000379:methods*; D058105:Polymerization; D011108:Polymers / Q000737:chemistry*; D011409:Propylene Glycols / Q000737:chemistry
chemical_list: D000178:Acrylamides; D000179:Acrylates; D003432:Cross-Linking Reagents; D006146:Guanidines; D008689:Methacrylates; D011108:Polymers; D011409:Propylene Glycols; C008384:methacrylic acid; C004919:ethylene dimethacrylate; C021221:N,N'-methylenebisacrylamide; C004711:dicyandiamido; C027992:pentaerythrityl triacrylate
keywords: computer simulation; dicyandiamide; molecular imprinting; molecularly imprinted polymer