Chemical simulations of stress-activated functional molecules and materials

应力激活功能分子和材料的化学模拟

• 批准号: 355861-2011
• 负责人: Mosey, Nicholas
• 金额: $ 5.1万
• 依托单位: Queen's University
• 依托单位国家: 加拿大
• 项目类别: Discovery Grants Program - Individual
• 财政年份: 2014
• 资助国家: 加拿大
• 起止时间: 2014-01-01 至 2015-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=549850
• 关键词: Chemical; simulations; stress; activated; functional

Recent years have witnessed tremendous efforts aimed at developing functional molecular and materials systems. In many cases, these systems are designed to undergo chemical reactions that perform mechanical work in response to external stimuli such as light, heat, or an electrical current. Examples include molecular shuttles and motors, walking plastics, and microscopic actuators. An alternative, less-explored avenue involves the opposite process in which chemical reactions are induced by performing mechanical work on the system by subjecting it to external stresses. The development of stress-activated systems may have significant benefits given the inherently large stresses present in many real-world systems. For example, it may be possible to develop functional lubricants that respond and adapt to the changing stresses in sliding contacts to optimally control friction and wear, molecular stress sensors that detect damage in infrastructure, and even drug delivery systems that are activated in response to the stresses experienced upon adsorption at specific cellular sites. To develop stress-activated functional systems, it is necessary to understand the relationship between applied stress and chemical reactions. The proposed research will use quantum chemical simulations for this purpose and follow three integrated avenues. First, new methods will be developed to permit simulations of realistic model systems subjected to stresses and strains. Second, these techniques will be used along with conventional simulation methods to study how molecular systems respond to external stresses. The simulations will focus on tribochemistry, which involves reactions occurring in lubricating contacts, and mechanochemistry, which involves the activation of reactions by stretching molecular systems. Third, the results will be used to formulate predictive models relating molecular-level behaviour to macroscopic properties to guide the rational development of stress-activated functional systems. The work itself draws on chemistry, physics, materials science, applied mathematics, computer science, and engineering, which will provide five graduate students and two postdoctoral fellows with valuable interdisciplinary experience.

近年来，目睹了旨在开发功能分子和材料系统的巨大努力。在许多情况下，这些系统旨在进行化学反应，以响应外部刺激（例如光，热或电流）进行机械工作。例子包括分子班车和电动机，步行塑料和微观执行器。替代性的，较少的途径涉及相反的过程，在该过程中，通过在系统上进行机械工作来诱导化学反应，通过使其承受外部应力。鉴于许多现实世界中存在固有的压力，应力激活系统的开发可能会带来显着的好处。例如，可能有可能开发功能润滑剂，这些功能润滑剂反应并适应滑动接触中的应力变化，以控制最佳的摩擦和磨损，检测基础设施损伤的分子应力传感器，甚至是在特定细胞部位在吸附上所经历的应力而激活的药物递送系统。为了发展应力激活的功能系统，有必要了解所施加的应力与化学反应之间的关系。拟议的研究将使用量子化学模拟为此目的，并遵循三个综合途径。首先，将开发新的方法，以允许对遭受压力和压力的现实模型系统进行模拟。其次，这些技术将与传统的仿真方法一起使用，以研究分子系统如何响应外部应力。这些模拟将集中于跨膜化学，其中涉及在润滑接触和机械化学中发生的反应，该反应涉及通过拉伸分子系统激活反应的反应。第三，结果将用于制定有关分子级别行为与宏观特性的预测模型，以指导应力激活功能系统的合理发展。这项工作本身借鉴了化学，物理，材料科学，应用数学，计算机科学和工程学，这些数学，计算机科学和工程将为五名研究生和两个博士后研究员提供宝贵的跨学科经验。