Molecular simulations are widely used to model molecularly imprinted polymers(MIPs)in order to enliance their adsorption and selectivity.In this study,chloramphenicol(CAP)and acrylamide(AM)were used as the template an...Molecular simulations are widely used to model molecularly imprinted polymers(MIPs)in order to enliance their adsorption and selectivity.In this study,chloramphenicol(CAP)and acrylamide(AM)were used as the template and flinctional monomer,respectively,and pentaenlhritol triacrylate(PETA),ethylene glycol dimethacrylate(EGDMA),and trimethvlolpropane trimethvlacrylate(TRIM)were used as cross-linking agents.The 6oB97XD/6-31 density functional theory method was employed to simulate binding sites,binding energy,the number of hydrogen bonds,the imprinted molar ratio,which produced the most stable complex,and the interaction mechanism.The cross-linking agent was optimized based on the binding energy.The atoms in molecules theory were used to study the nature of the imprinting effects.The theoretical calculations revealed that CAP and AM fonned ordered complexes via hydrogen bonding interactions when the molar ratio between CAP and AM was 1:7 using TRIM as the cross-linking agent.The CAP-AM complex(molar ratio 1:7)had the most stable structure,the largest number of hydrogen bonds,and the smallest AE.The experimental results indicate that the CAP-MIPs ionncd perfect microspheres with an average particle size of 314 nm.Scat chard plot analysis showed that the CAP-MIPs had only one type of binding site over thestudied concentration ranges.The dissociation equilibriinn constant and maximum apparent adsorption capacities were 1887.35 mg/L(5.84 mmol/L)and 155.56 mg/g(0.482 mmol/g),respectively.展开更多
基金Supported by tlie National Natural Science Foundation of China(No.21563002)the Science and Teclmology Develop・ment Program Project of Jilin Province,China(No.JJKH20170299KJ).
文摘Molecular simulations are widely used to model molecularly imprinted polymers(MIPs)in order to enliance their adsorption and selectivity.In this study,chloramphenicol(CAP)and acrylamide(AM)were used as the template and flinctional monomer,respectively,and pentaenlhritol triacrylate(PETA),ethylene glycol dimethacrylate(EGDMA),and trimethvlolpropane trimethvlacrylate(TRIM)were used as cross-linking agents.The 6oB97XD/6-31 density functional theory method was employed to simulate binding sites,binding energy,the number of hydrogen bonds,the imprinted molar ratio,which produced the most stable complex,and the interaction mechanism.The cross-linking agent was optimized based on the binding energy.The atoms in molecules theory were used to study the nature of the imprinting effects.The theoretical calculations revealed that CAP and AM fonned ordered complexes via hydrogen bonding interactions when the molar ratio between CAP and AM was 1:7 using TRIM as the cross-linking agent.The CAP-AM complex(molar ratio 1:7)had the most stable structure,the largest number of hydrogen bonds,and the smallest AE.The experimental results indicate that the CAP-MIPs ionncd perfect microspheres with an average particle size of 314 nm.Scat chard plot analysis showed that the CAP-MIPs had only one type of binding site over thestudied concentration ranges.The dissociation equilibriinn constant and maximum apparent adsorption capacities were 1887.35 mg/L(5.84 mmol/L)and 155.56 mg/g(0.482 mmol/g),respectively.
