文献类型：期刊文献

英文题名：Efficient Molecular Approach to Quantifying Solvent-Mediated Interactions

作者：Wu, Hongguan[1,2];Li, Yu[1,2];Kadirov, Damir[1,2];Zhao, Shuangliang[1,2];Lu, Xiaohua[4];Liu, Honglai[3]

机构：[1]East China Univ Sci & Technol, State Key Lab Chem Engn, Shanghai 200237, Peoples R China;[2]East China Univ Sci & Technol, Sch Chem Engn, Shanghai 200237, Peoples R China;[3]East China Univ Sci & Technol, Sch Chem & Mol Engn, Shanghai 200237, Peoples R China;[4]Nanjing Tech Univ, State Key Lab Mat Oriented Chem Engn, Nanjing 210009, Jiangsu, Peoples R China

年份：2017

卷号：33

期号：42

起止页码：11817

外文期刊名：LANGMUIR

收录：;EI(收录号：20174304311680);WOS:【SCI-EXPANDED(收录号:WOS:000413992700073)】；

基金：This work was supported by the National Natural Science Foundation of China (nos. 91434110 and 91334203), the 111 Project of China (no. B08021), and the Fundamental Research Funds for the Central Universities of China (no. 1516005). S.Z. acknowledges the support of the Fok Ying Tong Education Foundation (no. 151069) and the Innovation Program of the Shanghai Municipal Education Commission (no. 15ZZ029).

语种：英文

外文关键词：Self assembly - Quay walls - Locks (fasteners) - Solvents - Density functional theory - Colloids

摘要：The solvent-mediated interaction, or equivalently the depletion force, play a pivotal role in the processes, by which two objects in solution such as lock and key particles, antibody and antigen, macromolecule and substrate, are attracted to each other. The quantification of this interaction is important yet challenging since it depends on the microscopic solvent structure in the surrounding. Here, we report an efficient molecular approach for predicting the solvent-mediated interaction by combining the-classical density functional theory with a reversible solvation thermodynamic circle. For demonstration, the solvent-mediated interactions between two nanoparticles and between a nanoparticle and a rough wall are examined, and good agreements compare with the simulation results are illustrated. This approach is there-after employed-to interpret the reported self-assembly phenomena of;lock and key colloidal, particles. We show that the. binding probability between the lock and,key colloids-can be successfully characterized at different depletant concentrations and system temperatures. This approach provides a potential route for identifying the coarse-graining interaction between two objects;in fluid systems.