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: 2011
• 资助国家: 加拿大
• 起止时间: 2011-01-01 至 2012-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=485429
• 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.

许多化学和生物学都发生在纳米尺度的环境中。在这样的环境中，分子与将它们与周围环境分开的界面紧密接触。 界面附近的这些“受限”分子的性质与本体的性质有很大不同。 量子力学通常需要解释发生在纳米限制系统中的事件。 现代理论化学的任务之一是对这样的系统进行建模，以便更深入地理解它们的量子力学。 不幸的是，对于今天最快的计算机来说，即使是简单系统的完全量子力学模拟也非常困难，如果不是不可能的话。 因此，大量的努力已经投入到开发用于模拟量子效应的实用方法中。幸运的是，在许多情况下，人们可以识别出少量的粒子，这些粒子对手头的问题感兴趣，并以量子力学的方式处理它们，而其余的粒子可以使用经典牛顿力学有效地模拟。 以这种方式分裂系统已经产生了有用的混合方法，混合了量子力学和经典力学。