CAREER: Modeling Matter and Improving Aqueous Transfer Processes with Molecular Distributions

俄克拉荷马州立大学的Christopher Joseph Fennell获得了由化学学部化学理论、模型和计算方法项目和促进竞争研究的既定项目（EPSCoR）共同资助的奖项。芬内尔博士和他的同事们正在为分子及其环境的计算表示开发新的方法和资源。分子模拟提供了一个原子水平的观点和前所未有的见解，为什么化学系统的行为是这样的。为了取得成功，模拟需要精确描述现实的计算模型。芬内尔博士开发了这种物理上精确且计算效率高的模型。芬内尔博士和他的研究小组正在研究一种利用分子分布来模拟物质的新方法。分子分布模型编码分子如何响应其独特的局部环境而变化。与数学上更为复杂的方法相比，这些模型大大降低了计算成本。该项目包括一项与研究活动紧密结合的创新教育工作。外展为儿童、学生和公众带来了对分子系统的新理解。芬内尔博士的分子世界建设项目使用分子建模、虚拟现实、3D打印和激光切割来制作交互式化学体验，这些体验适合7岁到70岁以上的新手学习者。这项工作为本科生和研究生提供了独特的培训机会，并通过集中的现场夏令营课程，外部场所的便携式实践活动以及广泛访问的互联网资源来传达分子系统的结构，相互作用和多样性。分子建模是一个快速发展的科学领域，它可以提供原子水平的观点和对化学系统驱动力的前所未有的洞察力。这种增长严重依赖于能够准确捕捉微观分子行为和特性的模型和技术的发展。Fennel博士和他的研究小组通过开发一种利用分子分布建模物质的新方法，致力于推进经典分子建模领域。分子分布模型使用一组简单的函数来开发理想的液体混合物，编码分子如何响应其局部环境而变化。分子分布液体无需直接考虑更复杂和计算昂贵的极化和量子力学因素，从而比昂贵的极化方法获得超过500倍的性能提升。这些模型易于开发，直接扩展了最近流行的改进经典分子力场的技术，并继承了经典分子模拟的所有计算优势。最后，芬内尔博士正在为他的分子世界建设项目构建和扩展协同教育活动模块和经验，这些模块和经验可以转化为大学化学课程，并影响外部科学教师。该奖项反映了美国国家科学基金会的法定使命，并通过使用基金会的知识价值和更广泛的影响审查标准进行评估，被认为值得支持。

Christopher Joseph Fennell of Oklahoma State University is supported by an award jointly funded by the Chemical Theory, Models and Computational Methods program in the Division of Chemistry and the Established Program to Stimulate Competitive Research (EPSCoR). Dr. Fennel and coworkers are developing new methods and resources for the computational representation of molecules and their environments. Molecular simulations provide an atomic-level view and unprecedented insight into why chemical systems act as they do. To be successful, the simulations require computational models that accurately depict reality. Dr. Fennell develops such physically accurate and computationally-efficient models. Dr. Fennel and his research group are investigating a new approach for modeling matter using molecular distributions. Molecular distribution models encode how molecules change in response to their unique local environments. These models offer a dramatic reduction in computational cost over more mathematically complex approaches. This project includes an innovative education effort which is closely integrated with the research activities. The outreach brings new understanding of molecular systems to children, students, and the general public. Dr. Fennell's Molecular World Building program uses molecular modeling, virtual reality, and 3D printing and laser cutting to craft interactive chemical experiences that are accessible to novice learners aged 7 through 70+ years old. This work provides unique training opportunities for undergraduate and graduate students and reaches the public by way of focused on-site summer camp sessions, portable hands-on activities for external venues, and broadly accessible internet resources that convey structure, interactions, and diversity in molecular systems.Molecular modeling is a rapidly growing area of science that can provide an atomic-level view and unprecedented insight into the driving forces in chemical systems. This growth is critically dependent on the development of models and techniques that are able to accurately capture microscopic molecular behavior and properties. Dr. Fennel and his research group work to advance the field of classical molecular modeling by developing a new approach for modeling matter using molecular distributions. Molecular Distribution Modeling uses sets of simple functions to develop ideal liquid mixtures that encode how molecules change in response to their local environments. Molecular distribution liquids do this without the direct need for more complex and computationally expensive polarizable and quantum mechanical considerations, leading to over 500x performance gains over costly polarizable methods. These models are straightforward to develop, extend directly from recently popularized techniques for improving classical molecular force fields, and inherit all the computational benefits of classical molecular simulations. Finally, Dr. Fennel is building and extending synergistic education activity modules and experiences for his Molecular World Building program that can translate into university chemistry courses and impact external science instructors.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.