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

杰弗里·R·厄林顿纽约州立大学水牛城分校《将结构有序与水溶液的热力学和动力学性质联系起来：一个研究和教育计划》，描述了一个致力于从根本上了解水溶液的宏观热力学和动力学性质与其基本微观结构之间关系的研究项目。此外，还提出了在分子模拟领域加强本科生和研究生教育的几项倡议，以及在当地和全球社区促进科学和工程的计划。水和含水混合物的行为在生物、化学、物理以及许多化学和生物过程的设计中起着关键作用。在水体系中，定向相互作用(氢键)与短程斥力相结合，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鲜为人知的宏观行为。这项研究的目的是为了更深入地了解水体系中宏观行为和微观相互作用之间的联系。从科学和工业的角度进一步理解这一联系将是有益的。在这项建议中，引入了一种新的形式主义来询问水体系的行为。新的方法解决了以前研究的两个局限性。首先，利用量化结构顺序的概念来给结构性质的表征带来定量的严谨性。这条路线与早期研究中主要采用的溶液结构现象学指标的审查是相反的。其次，基于转移矩阵蒙特卡罗概念，提出了一种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方法，这些性质以前很难处理。这项拟议研究的目标是更全面地了解水中的三类溶质：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，并对研究提出了不同的挑战。该提案要求检查单独的溶质以及水溶液中的溶质混合物。选定的三个系统既具有科学意义，也具有工业意义。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也很重要。碳水化合物是动植物的重要能源，在药物开发中有着广泛的用途。氨基酸是蛋白质的亚单位，因此对新陈代谢过程以及生物技术的发展都是至关重要的。在教育方面，认识到采用分子水平方法的纳米技术和其他应用是雇用化学工程师的新兴领域，提出了一项课程开发建议，其特点是在本科生和研究生水平上开设分子建模课程。此外，还描述了该协会的外展计划和该协会为本科生组织的外展计划。这些活动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，并提高二年级和三年级本科生的保留率。最后，提出了一个基于网络的微观学习中心的开发方案。这一倡议的目标是向全球社会提供从微观角度描述科学现象的模块。从拟议的网站上，来自世界各地的教师将能够下载材料用于他们的课程。

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.