A new dynamic density functional method(Mesodynamics) has been used to simulate microphase separation kinetics of the aqueous solution of the triblock polymer surfactant (Ethylene Oxide)x (Propylene Oxide)y(Ethylene O...A new dynamic density functional method(Mesodynamics) has been used to simulate microphase separation kinetics of the aqueous solution of the triblock polymer surfactant (Ethylene Oxide)x (Propylene Oxide)y(Ethylene Oxide)x. The polymers are represented by relatively short strings of spheres which are the basic element in the simulation. This is a new 3-dimensional computer simulations of morphology formation in specific polymer solutions. Comparing to other equilbrium simulation methods, mesodynamics method gives the time evolutionary course of the microphase separation kinetics which can enhance the people’s comprehension of the mechanism of many industrial and biological processes.There are several factors contributing to the morphology formation including the temperature, the polymer concertration, the length ratio of the three blocks and etc. In this paper, we discuss these factors in detail and the dynamic evolution of the Pluronic water mixtures.展开更多
The migration behaviors of benzene molecules in sodium-Y zeolite have been studied by using grand canonical Monte Carlo (GCMC) simulations. The results show that there exist two separate active adsorption sites betwee...The migration behaviors of benzene molecules in sodium-Y zeolite have been studied by using grand canonical Monte Carlo (GCMC) simulations. The results show that there exist two separate active adsorption sites between the benzene molecules and the NaY zeolite. Moreover, the analysis of sorbate mass cloud predicts that at high loadings the benzenes near these two adsorption sites have different migration behaviors, the benzene molecules near C site are essentially localized, but the benzene molecules near W site distribute in a relatively large area at room temperature.展开更多
基金supported by the National Key Research Program of China (2022YFA1503101)the National Natural Science Foundation of China (22173067)+3 种基金the Science and Technology Development Fund, Macao SAR (FDCT, 0024/2022/ITP)the Collaborative Innovation Center of Suzhou Nano Science & Technology, Priority Academic Program Development of Jiangsu Higher Education Institutions (PAPD)the 111 Projectthe Joint International Research Laboratory of Carbon-Based Functional Materials and Devices。
文摘A new dynamic density functional method(Mesodynamics) has been used to simulate microphase separation kinetics of the aqueous solution of the triblock polymer surfactant (Ethylene Oxide)x (Propylene Oxide)y(Ethylene Oxide)x. The polymers are represented by relatively short strings of spheres which are the basic element in the simulation. This is a new 3-dimensional computer simulations of morphology formation in specific polymer solutions. Comparing to other equilbrium simulation methods, mesodynamics method gives the time evolutionary course of the microphase separation kinetics which can enhance the people’s comprehension of the mechanism of many industrial and biological processes.There are several factors contributing to the morphology formation including the temperature, the polymer concertration, the length ratio of the three blocks and etc. In this paper, we discuss these factors in detail and the dynamic evolution of the Pluronic water mixtures.
文摘The migration behaviors of benzene molecules in sodium-Y zeolite have been studied by using grand canonical Monte Carlo (GCMC) simulations. The results show that there exist two separate active adsorption sites between the benzene molecules and the NaY zeolite. Moreover, the analysis of sorbate mass cloud predicts that at high loadings the benzenes near these two adsorption sites have different migration behaviors, the benzene molecules near C site are essentially localized, but the benzene molecules near W site distribute in a relatively large area at room temperature.
基金supported by the National Key R&D Program of China(2016YFA0204100 and 2017YFA0208200)the National Natural Science Foundation of China(21571135)+5 种基金Young Thousand Talented ProgramNatural Science Foundation of Jiangsu Higher Education Institutions(17KJB150032)the Project of Scientific and Technologic Infrastructure of Suzhou(SZS201708)the Priority Academic Program Development of Jiangsu Higher Education Institutions(PAPD)Postgraduate Research&Practice Innovation Program of Jiangsu Province(KYCX19_1896)the Start-Up Supports from Soochow University.
基金supported by the National Natural Science Foundation of China (21875042)Shanghai Science and Technology Committee (18QA1400800)+1 种基金the Program of Eastern Scholar at Shanghai Institutions and Yanchang Petroleum Groupsupported by the Frontier Research Center for Materials Structure, School of Materials Science and Engineering of Shanghai Jiao Tong University
