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.丹尼尔·格泽尔特将使用理论和计算方法来研究复杂凝聚相中的相变、结构特征和动力学。 特别令人感兴趣的是生物膜、玻璃形成材料和钛合金。本研究的目标是阐明产生这些阶段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，以计算易处理的方式研究这些相变。三个互补的研究领域将被检查：（1）生物（磷脂）膜的简单模型，（2）有效的计算方法，观察膜和玻璃形成材料中的罕见事件，和（3）非晶材料的振动光谱的分析模型。 在该项目的教育部分，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，并可以解释扩散和传输机制或合金和混合物之间的差异。 在这个项目中开发的理论方法代表了一个很有前途的策略，用于调查介观尺度的现象，并应适用于膜和液晶以及更复杂的系统。 研究的化学系统应该是生物和材料科学家感兴趣的，甚至可能具有潜在的生物医学应用，例如药物输送。 非科学专业的化学课程，特别是那些出于求知欲而上科学课的学生，往往是在一个低水平的严格教学。 Gezelter博士建议在不使课程内容更加量化的情况下提高智力水平。 向非科学家宣传科学的重要性是当前科学事业的主要问题之一。 这样的课程应有助于改善这种沟通，使课程成为更有价值和更有益的经验。

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.