CAREER: Dynamics of Model Biological Membranes and Glass Formation in Liquid Metals

在这个由化学系和分子与细胞生物科学系资助的CAREER项目中，J. Daniel Gezelter将使用理论和计算方法来研究复杂凝聚相的相变、结构特征和动力学。特别感兴趣的是生物膜、玻璃形成材料和双金属合金。本研究的目标是阐明产生这些相的基本分子相互作用，深入了解这些系统中的扩散动力学，并发展分析理论和计算方法，以计算易于处理的方式研究这些相变。将研究三个互补的研究领域：(1)生物（磷脂）膜的简单模型，(2)观察膜和玻璃形成材料中罕见事件的有效计算方法，以及(3)非晶材料振动谱的分析模型。在本项目的教育部分，将开发一门课程，为非物理科学专业的学生提供理论化学和物理化学中最重要的知识材料。计算机模拟可以回答许多有趣的问题，并可以解释，例如，扩散和传输的机制或合金和混合物之间的差异。本项目开发的理论方法代表了研究介观尺度现象的一种有前途的策略，应该适用于膜和液晶以及更复杂的系统。所研究的化学系统应该引起生物和材料科学家的兴趣，甚至可能具有潜在的生物医学应用，例如药物输送。对于非理工科专业的学生，尤其是那些出于求知欲而选择理科课程的学生，化学课程的教学往往不够严谨。Gezelter博士建议在不增加课程内容数量的前提下提高学生的智力水平。向非科学家传达科学的重要性是科学事业现状的主要问题之一。这样的课程应该有助于改善这种沟通，使课程成为更有价值和有益的经历。

In this CAREER project funded by the Division of Chemistry and the Division of Molecular and Cellular Biosciences, J. Daniel Gezelter will use theoretical and computational methods to investigate phase transitions, structural features, and dynamics in complex condensed phases. Of particular interest are biological membranes, glass-forming materials, and bimetallic alloys. The goals of this research are to elucidate the fundamental molecular interactions that give rise to these phases, to gain an insight into the dynamics of diffusion in these systems, and to develop both analytical theory and computational methodology to study these phase transitions in a computationally tractable manner. Three complementary areas of research will be examined: (1) simple models for biological (phospholipid) membranes, (2) efficient computational methods for observing rare events in membranes and glass-forming materials, and (3) analytical models for the vibrational spectra of amorphous materials. In the educational portion of this project a course will be developed that brings the most important intellectual material from theoretical and physical chemistry to students who are not majoring in the physical sciences.Computer simulations can answer a number of interesting questions and can explain, for example, the mechanism of diffusion and transport or the differences between alloys and mixtures. The theoretical methods developed in this project represent a promising strategy for investigating mesoscopic-scale phenomena and should be applicable to membranes and liquid crystals as well as more complex systems. The chemical systems studied should be of interest to biological and materials scientists and may even have potential biomedical application, for example, to drug delivery. Chemistry courses for nonscience majors, particularly those students taking science classes out of intellectual curiosity, are often taught at a low level of rigor. Dr. Gezelter proposes to elevate the intellectual level without making the course content more quantitative. Communicating the importance of science to non-scientists is one of the chief problems with the current state of the scientific enterprise. Such a course should help improve this communication and make the course a more valuable and rewarding experience.