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用一种新的动力学密度泛函方法(介观动力学)对pluronic(P85)水溶液的介观相分离动力学进行了模拟研究.该方法可以直接给出水溶液体系中不规则三维微观形貌的动力学形成过程.在动力学模拟中,热力学参数通过平均场密度泛函方法计算得到,共聚物分子则用高斯链作为模型进行模拟研究.高斯链的最小结构单元是被抽象为键连的珠子体,代表实际体系高聚物分子中的一个单体或几个单体.研究了pluronic水溶液体系的动力学演变历程并讨论了嵌段共聚物中不同组分长短以及共聚物浓度等因素对溶液微观形貌和体系性质的影响.和其它平衡态模拟方法相比较,介观动力学方法可以给出介观相分离的时间演变过程,有助于加深对很多工业加工处理过程和生理过程机理的理解.
A new kinetic density functional method (mesoscopic kinetics) was used to simulate the mesoscopic phase separation kinetics of pluronic (P85) aqueous solution. This method can directly give the irregular three-dimensional micro-morphology in aqueous solution In the kinetic simulation, the thermodynamic parameters are calculated by means of the average field density functional theory, and the copolymer molecules are studied by using the Gaussian chain as the model.The smallest unit of the Gaussian chain is abstracted as a bond Beads, representing a monomer or monomers in the polymer system of the actual system. The kinetic evolution of the pluronic aqueous solution system was studied and the factors such as the length of the different components and the concentration of the copolymer in the block copolymer Solution morphology and system properties.Compared with other equilibrium state simulation methods, the mesoscopic kinetic method can give the time evolution of mesophase separation and help to deepen the understanding of many industrial processes and physiological processes Understanding.