Dynamics of First-Order Phase Transitions

支持芝加哥大学的大卫奥克斯托比和亚利桑那大学的文森特·塔兰克尔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，其应用旨在加热或膨胀流体中气泡的形成。 通过确定哪些序参数在相变中起作用，并确定导致经典成核理论崩溃的条件，进行研究。该方法允许一个系统地研究如何通用类型的分子特性影响成核。除了对中学化学教育的强烈关注外，Talanquer还积极参与物理化学研究，对部分互溶的二元液体界面进行基于密度泛函的研究。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气泡状结构，称为胶束或囊泡。 这种结构具有许多用途，并且可以用作制造小颗粒的模板，用于捕获和随后包封化学侵蚀性成分，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。这些结构的融合与胆结石的生长有关。 这项工作的目的是计算理解的增长和演化的结构，使用经典的密度泛函理论。 除了生物影响外，从这项工作中收集的理解对冶金应用，大气科学，蛋白质结晶和石油工程也很重要。

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.