Dynamics of First-Order Phase Transitions

芝加哥大学的David Oxtoby和亚利桑那大学的vincent Talanquer得到了支持，继续他们对一阶相变动力学的研究。他们使用经典的密度泛函理论来理解一阶相变的动力学，并应用于加热或膨胀流体中气泡的形成。研究通过确定哪些顺序参数在相变中起作用，并确定导致经典成核理论中击穿的条件来进行。该方法允许人们系统地研究一般类型的分子特征如何影响成核。除了高度关注中学化学教育外，Talanquer还积极参与基于密度功能的部分可混相二元液体界面的物理化学研究。当表面活性剂、水和油的混合物聚集在一起时，双层膜会自发地扭曲成封闭的泡状结构，称为胶束或囊泡。这种结构有许多用途，可以用作制造小颗粒的模板，用于捕获和随后的化学侵蚀性成分的包封，或用于程序化药物递送。此外，这种结构在人体内携带胆固醇。这种结构的融合与胆结石的生长有关。这项工作的目的是利用经典密度泛函理论计算理解这种结构的生长和进化。除了生物影响外，从这项工作中获得的理解对冶金应用、大气科学、蛋白质结晶和石油工程也具有重要意义。

David Oxtoby, University of Chicago, and Vincente Talanquer, University of Arizona, are supported to continue their research on the dynamics of first-order phase transitions. They use classical density-functional theory to understand the dynamics of first-order phase transitions with applications aimed at formation of bubbles in heated or expanding fluids. The research proceeds by determining which order parameters play a role in phase transitions and in determining the conditions that lead to a breakdown in classical nucleation theory. The methodology allows one to systematically study how generic types of molecular characteristics influence nucleation. In addition to a strong focus on secondary school chemistry education, Talanquer actively participates in physical-chemistry research with density-functional-based studies of partially miscible binary liquid interfaces.When mixtures of surfactants, water and oil are brought together bilayer membranes occur which can spontaneously distort into closed bubble-like structures referred to as micelles or vesicles. Such structures have many uses and may be used as templates for fabrication of small particles, for the capture and subsequent encapsulation of chemically aggressive constituents, or for programmed drug delivery. Further, such structures carry cholesterol in the human body. Fusion of such structures has been implicated in the growth of gallstones. This work is aimed at computationally understanding growth and evolution of such structures using classical density functional theory. In addition to the biological impact, understanding gleaned from this work is of import to metallurgical applications, atmospheric science, protein crystallization and petroleum engineering.