Nonequilibrium dynamics at the nanoscale: Lessons from simple models

纳米尺度的非平衡动力学：简单模型的教训

• 批准号: 355825-2011
• 负责人: Segal, Dvira
• 金额: $ 2.55万
• 依托单位: University of Toronto
• 依托单位国家: 加拿大
• 项目类别: Discovery Grants Program - Individual
• 财政年份: 2015
• 资助国家: 加拿大
• 起止时间: 2015-01-01 至 2016-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=572667
• 关键词: Nonequilibrium; dynamics; nanoscale; Lessons; simple

Our objective is to provide physical insight on the underlying mechanisms of electronic and nonelectronic transport in condensed phases. Physical processes of interest are rather complex, including electron transmission in DNA, a process playing a critical role in mutagenesis, energy transfer in proteins, correlating with conformational dynamics and reactivity, and charge transfer in molecular electronic circuits. Rather than simulating in details such scenarios, we adopt here a minimal approach, aiming in capturing the essential dynamical characteristics within elementary models. We plan to formulate and implement numerically exact approaches for simulating the dynamics of fundamental nonequilibrium many-body quantum models, and to develop approximate tools, for treating more involved setups. The methods will be applied for describing charge and energy transport processes in molecules, elucidating, e.g., vibrational effects in electronic conduction, current-induced cooling of molecular devices, and the ballistic-diffusive turnover in thermal conduction. The proposed research lies at the interface between pure theory, aiming in the development of first-principles approaches for treating nonequilibrium dynamics of many-body quantum systems, and practical applications, considering actual challenges in molecular machinery. This will contribute to the advancement of knowledge in science, and to the development of nanoscience research in Canada.

我们的目标是为凝聚态中电子和非电子输运的基本机制提供物理见解。我们感兴趣的物理过程相当复杂，包括DNA中的电子传递，这是一个在诱变中起关键作用的过程，蛋白质中的能量传递，与构象动力学和反应性相关，以及分子电子电路中的电荷传递。而不是详细模拟这样的场景，我们在这里采用最小的方法，旨在捕捉基本模型中的基本动态特性。