Collaborative Research: SI2-CHE:Developing First Principles Monte Carlo Methods for Reactive Phase and Sorption Equilibria in the CP2k Software Suite

合作研究：SI2-CHE：在 CP2k 软件套件中开发反应相和吸附平衡的第一原理蒙特卡罗方法

• 批准号: 1265624
• 负责人: Troy Van Voorhis
• 金额: $ 13.78万
• 依托单位: Massachusetts Institute of Technology
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2013
• 资助国家: 美国
• 起止时间: 2013-04-15 至 2016-03-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1265624&HistoricalAwards=false
• 关键词: Collaborative; Research; SI2; CHE; Developing

An international research team consisting of Ilja Siepmann, Ben Lynch (University of Minnesota), Neeraj Rai (Mississippi State University), Troy Van Voorhis (Massachusetts Institute of Technology), Ben Slater (University College London), Michiel Sprik (University of Cambridge), Adam Carter (Edinburgh Parallel Computing Centre), Jürg Hutter (University of Zurich), I-Feng Kuo (Lawrence Livermore National Laboratory), Christopher Mundy (Pacific Northwest National Laboratory), Joost VandeVondele (ETH Zurich), and Rodolphe Vuilleumier (University Pierre & Marie Curie Paris) is collaborating to develop and implement new theoretical methods in the CP2K computational chemistry software suite. These new methodologies enable the predictive modeling of reactive multi-phase systems, including free energy landscapes and product yields, where the system interactions are described by Kohn-Sham density functional theory with van der Waals and hybrid functionals. Markov chain Monte Carlo approaches utilizing smart moves with asymmetric underlying matrices, such as the aggregation-volume-bias and configurational-bias Monte Carlo methods, and the Gibbs ensemble framework are employed for efficient exploration of the phase space for reactive single- and multi-phase equilibria in bulk and in confinement. The U.S. based research team is supported jointly by the Chemistry Division in MPS and the Office of Cyberinfrastucture. Funds for the UK based research team are provided by the EPSRC.The software infrastructure is advanced by the development of efficient and accurate methodologies for reactive phase and sorption equilibria that are applicable to chemical processes in diverse science and engineering applications. The extensively validated methodologies will be incorporated into the open-source CP2K software suite to make them available to a large user base. The new software can be used to identify optimal reaction conditions and separation processes for sustainable chemistry. The collaborative research team plans to use the new software for the investigation of reactive processes that address critical needs of society (fertilizers for food supply, fuels from renewable sources, and environmentally benign chemical processes).

国际研究团队由 Ilja Siepmann、Ben Lynch（明尼苏达大学）、Neeraj Rai（密西西比州立大学）、Troy Van Voorhis（麻省理工学院）、Ben Slater（伦敦大学学院）、Michiel Sprik（剑桥大学）组成、Adam Carter（爱丁堡并行计算中心）、Jürg Hutter（苏黎世大学）、I-Feng Kuo（劳伦斯利弗莫尔国家实验室）、Christopher Mundy（太平洋西北国家实验室）、Joost VandeVondele（苏黎世联邦理工学院）和 Rodolphe Vuilleumier（巴黎皮埃尔和玛丽居里大学）正在合作开发和实施 CP2K 计算化学软件套件中的新理论方法。该方法能够对反应性多相系统进行预测建模，包括自由能景观和产品产量，其中系统相互作用由 Kohn-Sham 密度泛函理论和 van 描述德瓦尔斯和混合泛函方法利用具有不对称基础矩阵的智能移动，例如聚合体积偏差和构型偏差蒙特卡罗方法，以及吉布斯系综框架，用于有效地探索相空间美国研究小组得到了公安部化学部和网络基础设施办公室的共同支持。英国研究团队的资金由 EPSRC 提供。通过开发高效、准确的反应相和吸附平衡方法来推进软件基础设施，这些方法适用于各种科学和工程应用中的化学过程。这些方法将得到广泛验证。将其纳入开源 CP2K 软件套件中，以便为广大用户提供服务，该新软件可用于确定可持续化学的最佳反应条件和分离过程。调查反应过程，解决社会的关键需求（用于粮食供应​​的肥料、可再生资源的燃料以及环境友好的化学过程）。