首页 | 本学科首页   官方微博 | 高级检索  
     


Development of 3D polymer DFT and its application to molecular transport through a surfactant‐covered interface
Authors:Yu Liu  Honglai Liu
Affiliation:State Key Laboratory of Chemical Engineering and School of Chemical Engineering, East China University of Science and Technology, Shanghai, China
Abstract:We have developed a three‐dimensional polymer density functional theory (DFT) and applied it to predict the thermodynamic and structural information of molecular transport through a surfactant‐covered interface. The green recursive function method has been employed to consider the chain conformation effect. The reference ideal gas method has been developed, extending it from molecular DFT to polymer DFT, with a universal form to calculate thermodynamic properties such as the grand potential and free energy. We have demonstrated the accuracy of the theory by comparing it to available simulations. Furthermore, we have applied the theory to predict the free energy barrier and density profile of molecular transport through a surfactant‐covered interface. The free energy profile provides reasonable predictions of the transition velocity, while the density profile gives insight into the microstructural information of the transport process, which is consistent with the available molecular simulations. © 2017 American Institute of Chemical Engineers AIChE J, 63: 238–249, 2018
Keywords:classical density functional theory  polymer  thermodynamics  surfactant  transport
设为首页 | 免责声明 | 关于勤云 | 加入收藏

Copyright©北京勤云科技发展有限公司  京ICP备09084417号