Systematic Means for Controlling Molecular Dynamics

控制分子动力学的系统方法

• 批准号: 9508675
• 负责人: Herschel Rabitz
• 金额: $ 36万
• 依托单位: Princeton University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1995
• 资助国家: 美国
• 起止时间: 1995-08-01 至 1998-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9508675&HistoricalAwards=false
• 关键词: Systematic; Means; Controlling; Molecular; Dynamics

Professor Herschel Rabitz is supported by a grant under the Optical Science and Engineering initiative in the Theoretical and Computational Chemistry Program to perform theoretical studies of laser techniques for controlling molecular dynamics. The research will emphasize: 1) the establishment of bounds of possible control over molecular systems; 2) the determination of the essential features of laser pulses for achieving practical control; 3) the development of advanced laser field design techniques for molecular control; and 4) a full exploration of the role of adaptive laboratory feedback as a means of overcoming inherent design uncertainties and laboratory errors. Although the research is theoretical in nature, it will be closely coordinated with parallel laboratory efforts at Princeton and elsewhere. The outcome of this research is expected to lay the broad foundations for performing optically controlled molecular manipulations, as well as opening up a new means to probe the complex physical processes occurring during molecular dynamics. Since the invention of the laser chemists have dreamed of selectively exciting regions within a molecule thus causing a controlled chemical reaction to occur. It was long ago realized, however, that intramolecular vibrational energy redistribution occurrs so rapidly that it is impossible to concentrate enough energy in a selected bond to cause it to break. Now, with the advent of laser pulse modulation techniques, and the application of control theory, it appears that the dream of laser selective chemistry may become a reality.

赫谢尔·拉比茨教授得到了理论和计算化学计划中光学科学和工程倡议的资助，以执行用于控制分子动力学的激光技术的理论研究。这项研究将强调：1)建立对分子系统的可能控制的界限；2)确定实现实际控制的激光脉冲的基本特征；3)开发用于分子控制的先进的激光场设计技术；以及4)充分探索自适应实验室反馈作为克服固有的设计不确定性和实验室误差的手段的作用。尽管这项研究本质上是理论上的，但它将与普林斯顿和其他地方的平行实验室工作密切协调。这项研究的结果有望为进行光学控制的分子操作奠定广泛的基础，并开辟一种新的手段来探索分子动力学过程中发生的复杂物理过程。自从激光发明以来，化学家们一直梦想着有选择地激发分子中的区域，从而导致可控的化学反应发生。然而，人们很久以前就意识到，分子内的振动能量重新分配发生得如此之快，以至于不可能在选定的键中集中足够的能量来导致它断裂。现在，随着激光脉冲调制技术的出现和控制理论的应用，激光选择化学的梦想似乎有可能成为现实。