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

职业：将结构顺序与水溶液的热力学和动力学性质联系起来：研究和教育计划

• 批准号: 0238772
• 负责人: Jeffrey Errington
• 金额: $ 40.66万
• 依托单位: SUNY at Buffalo
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2003
• 资助国家: 美国
• 起止时间: 2003-02-01 至 2010-01-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0238772&HistoricalAwards=false
• 关键词: CAREER; Connecting; Structural; Order; Thermodynamic

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.

Jeffrey R. Errington纽约州立大学布法罗分校“将结构顺序与水溶液的热力学和动力学特性联系起来：一项研究和教育计划。”描述了一个致力于基本了解水溶液的宏观热力学和动力学特性与其底层微观结构之间关系的研究项目。此外，还提出了几项加强分子建模领域本科生和研究生教育的举措，以及促进当地和全球社区科学和工程的计划。水和水性混合物的行为在生物学、化学、物理学以及许多化学和生物过程的设计中发挥着关键作用。在水性系统中，定向相互作用（氢键）与短程排斥力相结合，确定相邻分子的相对方向及其瞬时分离。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。这项研究的目的是更深入地了解水系统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来看，进一步理解这种联系将是有益的。在这个提议中，引入了一种用于询问水系统行为的新颖形式主义。新方法解决了先前研究的两个局限性。首先，利用量化结构顺序的概念为结构特性的表征带来定量的严谨性。这条路线与早期研究中采用的主要对解决方案结构的现象学指标的检查相反。其次，提出了一种基于过渡矩阵蒙特卡罗概念的计算溶剂化热力学性质的新技术。新方法解决了现有方法的许多缺陷，并提供了一种计算以前难以处理的热力学性质的方法。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，并为调查带来了独特的挑战。该提案要求检查水溶液中的单个溶质以及溶质混合物。所选的三个系统具有科学和工业相关性。离子溶液在地质学中发挥着关键作用，其在腐蚀中的作用对汽车工业也很重要。碳水化合物是植物和动物的重要能量来源，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至关重要。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，提出了一项课程开发建议，其中包括本科生和研究生水平的分子建模课程。此外，还描述了 PI 的外展计划以及 PI 为本科生组织外展计划的计划。这些举措的目标是在当地社区推广科学，激发学生对科学和数学的兴趣，并提高大二和大三本科生的保留率。最后，提出了开发基于网络的微观学习中心的计划。该倡议的目标是为国际社会提供从微观角度描述科学现象的模块。来自世界各地的教师将能够从拟议的网站下载课程中使用的材料。