CAREER: Connecting Structural Order to Thermodynamic and Kinetic Properties of Aqueous Solutions: A Research and Education Program

Jeffrey R.纽约州立大学布法罗“连接结构秩序的热力学和动力学性质的水溶液：一个研究和教育计划。“一个研究项目，致力于获得一个基本的理解之间的关系betweenthe宏观热力学和动力学性质的水溶液和它们的基本微观结构进行了说明。此外，一些倡议，以加强本科生和研究生教育领域的分子建模，以及计划，以促进科学和工程在当地和全球community.The水和含水混合物的行为起着关键作用，在生物学，化学，物理学和许多化学和生物过程的设计。在水相体系中，定向相互作用（氢键）联合收割机与短程排斥作用相结合，决定了相邻分子的相对取向以及它们的瞬时分离。这些看似简单的潜在相互作用导致了复杂且难以理解的宏观行为。本研究的目的是提供一个更深入的理解之间的联系，宏观行为和微观相互作用的水系统。从科学和工业的角度来看，进一步理解这种联系将是有益的。在这个建议中，一个新的形式主义询问的水系统的行为。新方法解决了以前研究的两个局限性。首先，量化结构顺序的概念被用来带来定量的严谨性的结构特性的表征。这条路线是反对的主要是现象学指标的溶液结构，已在早期的研究中采用的检查。其次，提出了一种基于转移矩阵蒙特卡罗概念的计算溶剂化热力学性质的新方法。新方法解决了现有方法的许多不足之处，并提供了一种计算热力学性质的手段，以前是棘手的。这项研究的目的是更全面地了解水中的三种溶质：离子、碳水化合物和氨基酸。每个选定的系统都表现出独特的行为，并提出了不同的调查挑战。该提案要求检查单个溶质以及水溶液中的溶质混合物。选定的三个系统具有科学和工业相关性。离子溶液在地质学中起着关键作用，它们在腐蚀中的作用对汽车工业很重要。碳水化合物是植物和动物的重要能量来源，并广泛用于药物开发。氨基酸是蛋白质的亚基，因此对于代谢过程以及生物技术的发展具有根本重要性。在教育方面，认识到纳米技术和其他采用分子水平方法的应用是化学工程师就业的新兴领域，提出了课程开发提案，其中包括本科生和研究生水平的分子建模课程。此外，PI的推广计划和PI组织的本科生推广计划的计划进行了说明。这些举措的目标是在当地社区推广科学，激发学生在年轻时对科学和数学的兴趣，并提高大二和大三本科生的留存率。最后，提出了一个基于网络的微观学习中心的开发方案。这一举措的目的是向国际社会提供从微观角度描述科学现象的模块。世界各地的教师都可以从拟议的网站下载教材，供其授课使用。

Jeffrey R. ErringtonSUNY Buffalo"Connecting Structural Order to Thermodynamic and Kinetic Properties of Aqueous Solutions: A Research and Education Program."A research project dedicated to gaining a fundamental understanding of the relationship betweenthe macroscopic thermodynamic and kinetic properties of aqueous solutions and their underlying microscopic structure is described. In addition, several initiatives to enhance undergraduate and graduate education in the field of molecular modeling as well as programs to promote science and engineering in the local and global community are presented.The behavior of water and aqueous mixtures plays a key role in biology, chemistry, physics, andthe design of many chemical and biological processes. In aqueous systems, directional interactions (hydrogen bonds) combine with short-range repulsions to determine the relative orientation of neighboring molecules as well as their instantaneous separation. These seemingly simple underlying interactions result in macroscopic behavior that is complex and poorly understood. The objective of this investigation is to provide a deeper understanding of the connection between the macroscopic behavior and microscopic interactions in aqueous systems. A further understanding of this connection will be beneficial from both a scientific and industrial standpoint.Within this proposal, a novel formalism for interrogating the behavior of aqueous systems is introduced. The new approach addresses two limitations of previous studies. First, the concept of quantifying structural order is utilized to bring quantitative rigor to the characterization of structural properties. This route is opposed to the examination of mainly phenomenological indicators of solution structure that has been employed in earlier studies. Second, a novel technique for calculating thermodynamic properties of solvation, based on transition matrix Monte Carlo concepts, is presented. The new method addresses many of the deficiencies of existing methods and provides a means for calculating thermodynamic properties that were previously intractable. The goal of the proposed study is to obtain a more complete understanding of three classes of solutes in water: ions, carbohydrates, and amino acids. Each of the selected systems exhibits unique behavior and presents distinct challenges for investigation. The proposal calls for the examination of individual solutes as well as mixtures of solutes in aqueous solution. The three systems selected enjoy both scientific and industrial relevance. Ionic solutions play a key role in geology and their role in corrosion is important to the auto industry. Carbohydrates are an important energy source for plants and animals and are used extensively in the development of pharmaceuticals. Amino acids are the subunits of proteins, and as such are of fundamental importance to metabolic processes as well as to the development of biotechnologies. On the education front, recognizing that nanotechnologies and other applications where a molecular-level approach is employed are emerging fields for employment of chemical engineers, a proposal for curriculum development, which features courses on molecular modeling at both the undergraduate and graduate level, is presented. In addition, an outreach program for the PI and a plan for the PI to organize of an outreach program for undergraduate students is described. The goals of these initiatives are to promote science in the local community, excite students about science and mathematics at a young age, and to improve the retention rate of sophomore and junior undergraduates. Finally, a plan to develop a web-based microscopic learning center is presented. The objective of this initiative is to provide the global community with modules that describe scientific phenomena from a microscopic perspective. From the proposed web site, teachers from all over the world will be able to download material for use in their courses.