Multi-Scale Investigation of Thermodiffusion With Implications To Electrochemical Systems

热扩散的多尺度研究及其对电化学系统的影响

• 批准号: RGPIN-2015-04737
• 负责人: Srinivasan, Seshasai
• 金额: $ 1.6万
• 依托单位: McMaster University
• 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=589978
• 关键词: Multi; Scale; Investigation; Thermodiffusion; Implications

Consistent with McMaster University's and NSERC's missions to foster the discovery and application of knowledge, the aim of this research is to investigate the subject of ‘Thermodiffusion’ at the fundamental as well as applied level. Thermodiffusion, or the Soret-effect, is a coupled mass and heat transfer phenomenon in which the components of a mixture tend to segregate into preferred thermal zones when the domain containing the mixture is subjected to a thermal gradient. It is the underlying principle in many scientific applications and natural processes, namely, field flow fractionation devices, isotope separation, biological and biomolecular processes, stratification of crude oil components in underground reservoirs and freezing processes of foods. Apart from these, recent studies by other researchers also suggest that the Soret-effect in electrochemical systems can play a role in the overall performance of a battery. However, at present there is very little known about this because of (i) the lack of appropriate formulations for the Soret-effect in electrochemical systems as well as (ii) our incomplete understanding of the ageing process of a battery. While the wide spectrum of applications/relevance of thermodiffusion has spurred significant research activity, a comprehensive and satisfactory theoretical explanation of this phenomenon, applicable for every type of fluid mixture is still lacking. This is due to the fact that the response of the constituents in a fluid mixture to a temperature gradient involves a multitude of phenomena at the molecular level that is not completely understood. Keeping these shortcomings in mind, we propose to study thermodiffusion in a multi-scale formalism incorporating the principles of molecular dynamics. This will enable us to account for the effects of the molecular mechanisms on the macroscale transport process, thereby aiding in developing an accurate and comprehensive thermodiffusion model. This multi-scale model will subsequently be applied to study the effects of thermodiffusion on the performance of a Lithium-ion (Li-ion) battery, where much less is known about the impact of mechanisms occurring at the nanoscale on the overall large scale parameters characterizing the battery performance and degradation. While the comprehensive thermodiffusion model to be developed in this research will enable us to improve the current separation technologies in the nuclear and biological industry, the application of the model to study the degradation mechanisms in a battery will enable us to design superior performing batteries. Such high performance batteries will play a vital role in future automobiles, power storage, military, mobile-station, and space applications.

与McMaster University和NSERC的任务相一致，以促进知识的发现和应用，这项研究的目的是在基本和应用水平上调查“热量化”的主题。热量化或soret效应是一种耦合的质量和传热现象，当包含混合物的结构域进行热梯度时，混合物的成分倾向于将其分离为首选的热区域。它是许多科学应用和自然过程中的基本原则，即场流分级设备，同位素分离，生物分子和生物分子过程，地下水库中原油成分的分层以及食物的冷冻过程。除此之外，其他研究人员的最新研究还表明，电化学系统中的混乱效应可以在电池的整体性能中发挥作用。但是，目前对此鲜为人知，是因为（i）缺乏用于电化学系统中的效应的适当公式，以及（ii）我们对电池老化过程的不完全理解。虽然热扩散的广泛应用/相关性刺激了重要的研究活动，但对这种现象的全面和令人满意的理论解释仍然不适用于每种类型的流体混合物。这是由于以下事实：流体混合物中对温度梯度的反应涉及在分子水平上的多种现象，而这些现象尚未完全理解。牢记这些缺点，我们建议以融合分子动力学原理的多尺度格式化研究热渗透。这将使我们能够说明分子机制对宏观运输过程的影响，从而有助于开发准确，全面的热扩散模型。该多尺度模型随后将应用于研究热散热对锂离子（锂离子）电池性能的影响，在纳米级在纳米级发生的机制对电池性能和退化表征电池性能和降解的整体大规模参数的影响知之甚少。尽管本研究中要开发的综合热扩散模型将使我们能够改善核和生物学工业中当前的分离技术，但该模型在电池中研究降解机制的应用将使我们能够设计出卓越的性能电池。这样的高性能电池将在未来的汽车，电源，军事，移动站和空间应用中发挥至关重要的作用。