Prediction of Surface and Bulk Partition of Nonionic Surfactants Using Free Energy Calculations
Prediction of Surface and Bulk Partition of Nonionic Surfactants Using Free Energy Calculations
复制标题
使用自由能计算预测非离子表面活性剂的表面和本体分配
DOI：
10.1021/acs.jpcb.5b10239
复制
发表时间：
2015
影响因子：
3.3
通讯作者：
Sun Huai
中科院分区：
文献类型：
--
作者：
Shen Zhe;Sun Huai
通过计算表面和体相的化学势差，预测了非离子表面活性剂的表面-体相分配。一个公布的粗粒度的力场进行了修改，并验证了此应用程序。热力学积分（TI）被用来计算过剩化学势。高浓度表面通过施加外谐波势来稳定，本体被处理为理想溶液，在临界胶束浓度（~ 10 ~（-5）mol/L）附近的条件下用晶格模型模拟证实了这一点。根据计算得到的化学势差，其精度约为。1 kJ/mol时，表面-体相浓度平衡与实验数据吻合较好。
The surface-bulk partition of nonionic surfactants was predicted by calculating chemical potential differences using two simulation boxes representing the surface and the bulk phases separately. A published coarse grained force field was modified and validated for this application. Thermodynamic integration (TI) was applied to compute excess chemical potentials. The high concentration surface was stabilized by applying an external harmonic potential, and the bulk was treated as ideal solution, which was confirmed by simulation using a lattice model at conditions near the critical micelle concentration (∼10–5mol/L). Based on the calculated chemical potential differences with precision of ca. 1 kJ/mol, the equilibria of surface-bulk concentration was predicted well in comparison with the experimental data.