RUI: Transport Properties and Interfacial Behavior of Complex Liquids

来自Wilkes学院的Henry J.Castejon获得了化学系化学结构、动力学和机理项目的RUI奖，该奖项旨在开发一种现象学方法，通过结合非平衡分子动力学(NEMD)和可视化技术来研究复杂液体的传输特性和界面行为。卡斯特洪博士和他的学生通过在热力学系统中找到稳定的非平衡态，并根据通量和共轭驱动力之间的关系确定输运系数，来研究复杂液体的输运性质。该系统对适当的场梯度的分子响应进行了可视化分析，以便将输运性质与过程中的结构变化相关联。卡斯特洪教授和他的研究小组研究了离子液体中的输运现象。离子液体是重要的环保绿色溶剂，适用于各种工业应用，如燃料电池、太阳能电池、电容器和电池。他们还研究生物系统中的运输过程，例如大分子在细胞内的移动。这个项目将本科生的研究和教育整合到一个单一的混合活动中。可视化技术的广泛使用不仅使研究人员能够以精致的细节分析结果，还有助于引入复杂的概念。学生参与多学科项目，学习如何、何时以及为什么在科学研究中使用计算机。

Henry J. Castejon from Wilkes College is supported by a RUI award from the Chemical Structures, Dynamics and Mechanism program in the Chemistry division to develop a phenomenological approach to study transport properties and interfacial behavior of complex liquids by combining non-equilibrium molecular dynamics (NEMD) and visualization techniques. Dr. Castejon and his students study the transport properties of complex liquids by finding stationary non-equilibrium states in the thermodynamic systems and determining the transport coefficients from the relation between the flux and the conjugate driving forces. The molecular response of the system to the appropriate field gradients is analyzed visually in order to correlate the transport properties with the structural changes during the process.Professor Castejon and his research group study transport phenomena in ionic liquids which are important environmentally friendly "green" solvents as well as being suitable for a variety of industrial applications such as fuel cells, solar cells, capacitors and batteries. They also study transport processes in biological systems, for example the mobility of macromolecules within a cell.This program integrates undergraduate research and education into a single hybrid activity. The extensive use of visualization techniques not only allows researchers to analyze the results with exquisite detail but also helps to introduce complex concept. Students participate in multidisciplinary projects and learn how, when and why to use computers in scientific research.