CDS&E: Collaborative Research: An integrated computational suite for large-scale modeling of crystal nucleation

CDS

• 批准号: 2053235
• 负责人: Davide Donadio
• 金额: $ 31.08万
• 依托单位: University of California-Davis
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2021
• 资助国家: 美国
• 起止时间: 2021-08-01 至 2024-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2053235&HistoricalAwards=false
• 关键词: CDS& Collaborative; Research; integrated; computational

This project is funded by the Condensed-Matter-and-Materials-Theory program in the Division of Materials Research and by the programs in Computational and Data-Enabled Science and Engineering and Process Systems, Reaction Engineering, and Molecular Thermodynamics in the Division of Chemical, Bioengineering, Environmental, and Transport Systems.Crystal nucleation is one of the most ubiquitous processes in nature; it is a phenomenon that also has countless consequences in pharmaceutical, solar energy, and semiconductor manufacturing technologies. Despite its significance, understanding crystal nucleation remains a grand-challenge problem, both for the atomistic-scale spatial resolution required and the widely ranging timescales that are encountered in its analysis. Compounding these challenges, definitive explanations of the fundamental physical mechanisms at work during nucleation continue to elude researchers. Recent advances in computational algorithms and hardware have created new opportunities for devising practical strategies to further the reliability and impact of molecular modeling as an effective tool to elucidate the fundamental mechanisms underlying crystal nucleation. Therefore, the collaborative research group behind this proposal identified the need for developing a critical cyber infrastructure that offers (1) the versatility necessary to model crystal nucleation across different materials and crystallization environments, (2) the computational efficiency required to simulate naturally occurring and industrially relevant crystallization processes, and (3) the scalability needed to bridge the gap between simulation predictions and experimental measurements. In addition to pharmaceutical, energy, and semiconductor applications, such an infrastructure will pave the way for understanding polymer-controlled crystallization and biomineralization, will make it possible to develop new aircraft anti-icing strategies, and will facilitate the design of bio-inspired materials.This research will bring together academic experts in molecular simulation method development and implementation, aiming to deploy an integrated, large-scale open-source computational suite that enables modeling crystal nucleation under realistic conditions. This package will integrate a cohesive set of advanced computational tools through an implementation and distribution of these methods as individual modules of LAMMPS, which allows large-scale applications to a broad range of nucleation problems with state-of-the-art quantum-accurate potentials. The methodology and software will be validated through (1) examining the role of surface topography on ice nucleation and benchmarking the nucleation efficiency of experimentally identified inorganic ice nucleators, and (2) modeling the nucleation of NaCl and alkaline earth carbonates from aqueous solution. The proposed computational toolkit will enhance current understanding of the thermodynamics and kinetics of nanoscopic crystal nucleation and subsequent crystal growth, with direct applications in surface engineering, reduction of membrane fouling induced by mineral scaling, inorganic mineralization, and materials synthesis. The products of this research will be made available to the broader scientific community in the form of open-source software. The investigators will engage in outreach efforts by working with high-school students through a Science Olympiad event, EarthDate broadcasts, and Chemistry Club demonstrations. Special efforts will be deployed in areas with a large presence of underserved populations, thus fostering diverse and equitable interest and involvement in STEM disciplines.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.

该项目由材料研究部的凝结和材料理论资助，以及计算和数据支持的科学和工程和过程系统，反应工程以及化学，生物工程，环境和运输系统的分子热力学的计划。这是一种现象，在药物，太阳能和半导体制造技术中也产生了无数后果。尽管具有重要意义，但理解晶体成核仍然是一个大挑战的问题，既是原子尺度的空间分辨率，又是其分析中遇到的广泛范围的时间表。加剧了这些挑战，对成核过程中工作中基本物理机制的明确解释继续避免研究人员。计算算法和硬件的最新进展为制定实用策略创造了新的机会，以进一步发展分子建模作为阐明晶体成核基本机制的有效工具的可靠性和影响。因此，该提案背后的协作研究小组确定了开发关键的网络基础架构的必要性，该基础架构提供（1）模拟跨不同材料和结晶环境中的晶体成核所必需的多功能性，（2）模拟自然发生的和工业相关的结晶过程所需的计算效率，以及（3）桥接度量的缩放性量度和实验。除了药物，能源和半导体应用外，这种基础设施还将为理解聚合物控制的结晶和生物矿化铺平道路，将使您有可能制定新的飞机抗染色策略，并将开发新的飞机材料，以促进生物启发的材料的指定，以促进跨阶级的阶级，以促进跨阶级的阶级，以实施型阶级，以实现群体来实施分类的方法，并实现了一项综合的方法，并实现了一种方法。开源计算套件，可以在逼真的条件下对晶体成核进行建模。该软件包将通过将这些方法的实现和分布作为灯笼模块的实现和分配来整合一组凝聚力的高级计算工具，该模块允许大规模应用与最先进的量子量子电位一起到广泛的成核问题。该方法和软件将通过（1）检查表面形象在冰成核上的作用，并基准测试实验鉴定的无机冰核定器的成核效率，以及（2）对NaCl和碱性土碳酸盐的成核从水溶液中进行了建模。所提出的计算工具包将增强对纳米晶体成核的热力学和动力学的当前理解，并随后的晶体生长，直接应用在表面工程中，减少由矿物缩放，无机矿物化和材料合成所引起的膜结垢。这项研究的产品将以开源软件的形式向更广泛的科学界提供。调查人员将通过科学奥林匹克运动会，地球广播和化学俱乐部示威活动与高中生合作，从事外展工作。特殊努力将被部署在服务不足的人口众多的地区，从而促进了多元化，公平的兴趣和参与STEM学科的参与。该奖项反映了NSF的法定任务，并被认为是值得通过基金会的知识分子优点和更广泛影响的审查标准通过评估来进行评估的。

项目成果

Effect of sodium chloride adsorption on the surface premelting of ice

氯化钠吸附对冰表面预熔的影响

• DOI: 10.1039/d2cp02277j
• 发表时间: 2022
• 期刊: Physical Chemistry Chemical Physics
• 影响因子: 3.3
• 作者: Berrens, Margaret L.;Bononi, Fernanda C.;Donadio, Davide
• 通讯作者: Donadio, Davide