Development and application of multiscale simulation methods for complex chemical and material systems

近年来，针对利用纳米级系统的独特性质的研究和开发工作出现了爆炸式增长。这导致了纳米技术产业，预计在未来几年内将增长到数万亿美元的水平（全世界）。功能性纳米材料的发展-可以在原子水平上微调的纳米结构，对外部刺激表现出明确的电学，化学或物理反应-是该行业研究的关键驱动力，因为对这些材料的行为进行详细控制的能力有可能导致从催化和医学到润滑和能源生产等领域的突破。例如，通过变得更硬来响应所施加的负载的纳米级涂层的开发将大大提高我们保护表面免受磨损的能力，而设计在特定表面位点进行化学分解的分子笼将导致选择性地将药物递送到细胞的改进手段。化学建模提供了一种有吸引力的方法，可以获得原子级的见解，可用于加速功能纳米材料的开发。然而，尽管计算化学在许多研究领域的能力得到了证明，但将模拟方法应用于功能性纳米材料等复杂系统仍然是一个重大挑战。该研究计划的总体目标是建立化学模拟作为指导功能纳米材料合理开发的实用工具。这将通过开发能够准确描述复杂化学系统的性质和行为的尖端模拟方法来实现，并使用这些方法来阐明与功能纳米材料的形成，性质和行为有关的基本细节。这项工作将促进在受纳米技术影响的大量领域的突破，有助于最近在加拿大发展强大的纳米科学研究和开发能力的努力，并为学生提供获得开发，实施和应用模拟方法所需技能的机会。

Recent years have witnessed an explosion of research and development efforts aimed at harnessing the unique properties of nanoscopic systems. This has led to a nanotechnology industry that is expected to grow to multi-trillion dollar levels (worldwide) over the next few years. The development of functional nanomaterials - nanoscopic structures that can be fine-tuned at the atomic-level to exhibit well-defined electrical, chemical, or physical responses to external stimuli - is a key driver of research in this industry because the ability to exert detailed control over the behaviour of these materials has the potential to lead to breakthroughs in areas ranging from catalysis and medicine to lubrication and energy production. For example, the development of nanoscopic coatings that respond to applied loads by becoming harder will dramatically improve our ability to protect surfaces from wear, while designing molecular cages that undergo chemical decomposition at specific surface sites will lead to improved means of selectively delivering drugs to cells. Chemical modeling provides an attractive means of gaining atomic-level insights that can be used to accelerate the development of functional nanomaterials. However, despite the proven capabilities of computational chemistry in many areas of research, the application of simulation methods to complex systems such as functional nanomaterials remains a significant challenge. The overall goal of this research program is to establish chemical simulation as a practical tool for guiding the rational development of functional nanomaterials. This will be achieved by developing cutting-edge simulation methods that are capable of accurately describing the properties and behaviour of complex chemical systems, and using these methods to shed light on fundamental details pertaining to the formation, properties, and behaviour of functional nanomaterials. This work will facilitate breakthroughs in the large number of fields that are impacted by nanotechnology, contribute to recent efforts to develop strong nanoscience research and development capabilities within Canada, and provide students with opportunities to gain the skills necessary to develop, implement, and apply simulation methods.