Theoretical Chemistry

理论化学

• 批准号: 1000230175-2013
• 负责人: Segal, Dvira
• 金额: $ 7.29万
• 依托单位: University of Toronto
• 依托单位国家: 加拿大
• 项目类别: Canada Research Chairs
• 财政年份: 2017
• 资助国家: 加拿大
• 起止时间: 2017-01-01 至 2018-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=642845
• 关键词: Theoretical; Chemistry

Problems of charge and heat transfer in molecules are central in many areas of physical and biochemical sciences, and nanotechnology. To address fundamental questions and applied challenges in transport problems, we will develop novel theoretical and computational methods that can describe the quantum dynamics of interacting systems. We will particularly aim in providing experimentalists with simple guidelines for a rational design of nanoscale and molecular devices with a desired functionality: quantum heat engines and thermoelectrics. Focus will be placed on the question of whether quantum coherent effects can introduce new operating principles, or offer strategies to increase heat-to-work conversion efficiency.

分子中的电荷和热传递问题是物理和生物化学科学以及纳米技术的许多领域的核心。为了解决运输问题的基本问题和应用挑战，我们将开发新的理论和计算方法，可以描述相互作用系统的量子动力学。我们将特别致力于为实验工作者提供具有所需功能的纳米级和分子器件的合理设计的简单指南：量子热机和热电。重点将放在量子相干效应是否可以引入新的工作原理，或提供策略，以提高热功转换效率的问题。