Selective Control of Rugged Energy Landscapes: Structural and Dynamical Studies of Encapsulated Clusters

崎岖能源景观的选择性控制：封装团簇的结构和动力学研究

• 批准号: 0095053
• 负责人: Jimmie Doll
• 金额: $ 66万
• 依托单位: Brown University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2001
• 资助国家: 美国
• 起止时间: 2001-03-01 至 2005-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0095053&HistoricalAwards=false
• 关键词: Selective; Control; Rugged; Energy; Landscapes

Jimmy Doll of Brown University and David Freeman of the University of Rhode Island are supported by the Theoretical and Computational Chemistry Program for research that addresses theoretical issues concerning the prediction, characterization, and control of the structure and dynamics of cluster-based precursors. This effort seeks to invert the logic of the minimization problem, by undertaking to reshape energy landscapes and thereby to exercise control over selected physical systems. In particular, this research aims to learn to stabilize and/or chemically trap cluster conformers that are otherwise either unstable or metastable. The project goals are to (1) identify possible approaches for achieving thermodynamic and kinetic control of selected cluster structures, (2) establish those observables that provide the most sensitive signatures of relevant cluster structure and dynamics, and (3) assist in the interpretation of experimental data relevant to those observables. To promote the interplay between experimental and theoretical observations, collaboration with experimentalists at Argonne National Laboratory is planned. Computer simulations have proved to be useful tools that aid in predicting the properties of new materials. With the development of new synthetic methods that use nanoscale clusters as fundamental building blocks, computational studies of clusters are expected to grow in importance. The outcomes of this research are expected to provide the necessary experience and background to help determine methods for controlling structures and properties of the component parts for materials composed of clusters, with likely applications in chemistry, biology, and materials science.

布朗大学的吉米·多尔和罗德岛大学的大卫·弗里曼得到了理论和计算化学研究计划的支持，该计划致力于解决关于团簇前体的结构和动力学的预测、表征和控制的理论问题。这一努力试图颠倒最小化问题的逻辑，通过承诺重塑能量景观，从而对选定的物理系统进行控制。特别是，这项研究的目的是学习稳定和/或化学捕获否则不稳定或亚稳定的簇状构象。该项目的目标是：(1)确定对选定的星系团结构进行热力学和动力学控制的可能办法，(2)确定提供相关星系团结构和动力学最敏感特征的观测数据，以及(3)协助解释与这些观测数据有关的实验数据。为了促进实验观测和理论观测之间的相互作用，计划与阿贡国家实验室的实验员合作。计算机模拟已被证明是有助于预测新材料性能的有用工具。随着使用纳米级团簇作为基本构件的新合成方法的发展，对团簇的计算研究预计将变得越来越重要。这项研究的结果有望提供必要的经验和背景，以帮助确定控制团簇材料组成部分的结构和性能的方法，并可能在化学、生物和材料科学中应用。