Theory and simulation of quantum dynamics and ultrafast spectroscopy of chemical and biological systems in nanoconfined environments

纳米环境中化学和生物系统的量子动力学和超快光谱理论与模拟

• 批准号: 386615-2010
• 负责人: Hanna, Gabriel
• 金额: $ 2.55万
• 依托单位: University of Alberta
• 依托单位国家: 加拿大
• 项目类别: Discovery Grants Program - Individual
• 财政年份: 2012
• 资助国家: 加拿大
• 起止时间: 2012-01-01 至 2013-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=507207
• 关键词: Theory; simulation; quantum; dynamics; ultrafast

Much of chemistry and biology takes place in environments of nanometer dimensions. In such environments, molecules are in close contact with interfaces that separate them from their surroundings. The properties of these "confined" molecules near an interface differ substantially from those of the bulk. Quantum mechanics is often required for explaining events that take place in nanoconfined systems. One of the tasks of modern theoretical chemistry is to model such systems in order to gain a deeper understanding of their quantum mechanics. Unfortunately, full quantum mechanical simulations of even simple systems are very difficult, if not impossible, for today's fastest computers. Thus, a lot of effort has been put into developing practical methods for simulating quantum effects. Fortunately, in many situations, one can identify a small number of particles, which are of interest to the problem at hand, and treat them quantum mechanically, while the remaining particles can be simulated efficiently using classical Newtonian mechanics. Splitting up the system in this way has given rise to useful hybrid approaches that mix both quantum and classical mechanics.

化学和生物学的大部分发生在纳米维度的环境中。在这种环境中，分子与将它们与周围环境区分开的接口密切接触。 这些“限制”分子在界面附近的特性与大体的特性大不相同。 通常需要量子力学来解释在纳米组合系统中发生的事件。 现代理论化学的任务之一是建模此类系统，以便对其量子力学有更深入的了解。 不幸的是，对于当今最快的计算机而言，即使不是不可能的简单系统的完整量子机械模拟也非常困难。 因此，为开发模拟量子效应的实用方法已付出了很多努力。幸运的是，在许多情况下，可以识别出少量的颗粒，这些颗粒在手头问题上感兴趣，并机械地对其进行量子处理，而剩余的颗粒可以使用经典的牛顿力学有效地模拟。 以这种方式分裂系统已经引起了混合量子和经典力学的有用混合方法。