NER: Toward Efficient Design Tools for Molecular Machines: Theoretical Investigations of Nanosystems

NER：走向分子机器的高效设计工具：纳米系统的理论研究

• 批准号: 0102848
• 负责人: Karl Sohlberg
• 金额: $ 9.36万
• 依托单位: Drexel University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2001
• 资助国家: 美国
• 起止时间: 2001-06-15 至 2003-05-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0102848&HistoricalAwards=false
• 关键词: NER; Toward; Efficient; Design; Tools

0102848SohlbergThis proposal was received in response to NSE, NSF-0019. Nanotechnology promises engineered devices constructed from just one or a few molecules. Applications are envisioned in medicine, molecular scale electronics, and information gathering for defense, space science, and other extreme environments. Molecular turbines pumping streams of gas one molecule at a time, minuscule valves delivering drugs with unprecedented site and dose specificity, pinhead scale computer disks storing libraries of information, and extremely sensitive artificial olfaction for contraband detection, are all theoretically possible, but first these devices must be designed. The ultimate goal of the program is to develop design engineering tools - "recipes" for nano-devices by design, while simultaneously training tomorrow's engineers and scientists in their development and application. In the case of macroscopic machines, the starting point for the development of engineering models is well known: the Newtonian laws of mechanics and the Maxwellian laws of electricity and magnetism. For molecular systems the starting point is quantum mechanics. Nano-systems exist at the transition/interface between molecular systems, which are dominated by quantum phenomena, and macroscopic systems where matter is essentially continuous and classical physics provides the best description. Modeling this hinterland between the classical and the quantum means incorporating features of both classical and quantum mechanics. Here a program of study is proposed combining semiclassical methods to accurately incorporate classical-quantum correspondence into the description of molecular device mechanics and dynamics, with semiempirical quantum mechanics for efficient structure calculations on these systems. Undergraduate and postdoctoral research assistants will carry out complementary components. Undergraduates will build skills with commercial software for electronic structure calculations while modeling molecular recognition and self-assembly. A postdoctoral research assistant will be involved in the fusion of these methods with the methods of semiclassical mechanics for nano-systems.

0102848 Sohlberg本提案是对NSE，NSF-0019的回应。 纳米技术承诺工程设备仅由一个或几个分子构成。应用设想在医学，分子规模的电子学，信息收集国防，空间科学和其他极端环境。分子涡轮机一次一个分子地泵送气流，微小的阀门以前所未有的位置和剂量特异性输送药物，针头大小的计算机磁盘存储信息库，以及用于违禁品检测的极其敏感的人工嗅觉，在理论上都是可能的，但首先必须设计这些设备。该计划的最终目标是开发设计工程工具-设计纳米器件的“配方”，同时培训未来的工程师和科学家开发和应用。在宏观机器的情况下，工程模型发展的起点是众所周知的：牛顿力学定律和麦克斯韦电磁定律。对于分子系统，起点是量子力学。纳米系统存在于由量子现象主导的分子系统与物质基本上连续且经典物理学提供最佳描述的宏观系统之间的过渡/界面处。在经典力学和量子力学之间对这个腹地进行建模意味着将经典力学和量子力学的特征结合起来。在这里，提出了一个研究计划相结合的半经典方法，准确地将经典量子对应到分子器件力学和动力学的描述，与半经验量子力学对这些系统的有效结构计算。本科生和博士后研究助理将进行补充成分。本科生将建立与电子结构计算的商业软件的技能，同时建模分子识别和自组装。一名博士后研究助理将参与这些方法与纳米系统半经典力学方法的融合。