CREST-PRP: Exploring the Quantum Potential Energy Surface of Water and Aqueous Solutions

CREST-PRP：探索水和水溶液的量子势能面

• 批准号: 2329339
• 负责人: Ali Eltareb
• 金额: $ 34.51万
• 依托单位: CUNY City College
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2023
• 资助国家: 美国
• 起止时间: 2023-10-01 至 2025-09-30
• 项目状态: 未结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2329339&HistoricalAwards=false
• 关键词: CREST; PRP; Exploring; Quantum; Potential

The CREST Postdoctoral Research Program (CREST-PRP) provides two years of support for research, training, and mentoring experiences for individual early career scientists at active CREST Centers. The goal of the CREST-PRP awards is to increase the STEM workforce presence of individuals who are members of groups underrepresented in STEM fields. CREST-PRP awards recognize investigators with significant potential and support their research experiences to broaden their perspectives, facilitate interdisciplinary interactions, and prepare CREST-PRP scholars for positions of leadership within the scientific community. The research project, "CREST-PRP: Exploring the Quantum Potential Energy Surface of Water and Aqueous Solutions," is in direct alignment with the CREST-PRP goals. Submitted by a researcher affiliated with the CREST Center for Interface Design and Engineered Assembly of Low-dimensional Systems at the City College of New York, this project aims to extend the potential energy landscape (PEL) formalism that was originally developed to describe the behavior of classical liquids at low temperature to the case of quantum liquids. This project will generate crucial insights into understanding how nuclear quantum effects can influence the liquid to glass transition in water and aqueous solutions. The quantum potential energy landscape formalism will also provide a theoretical basis in understanding how quantum effects influence the physical and mechanical properties of water. The formalism and numerical data obtained from this project will be useful to the scientific and engineering community working on the cryopreservation of biomaterials at low temperatures, pharmaceutical and food industries interested in improving the shelf life of amorphous materials. The codes and scripts used to generate and analyze the results from this project will be made open source, user friendly and available to be used throughout the scientific community.The PEL formalism has been applied in the past to study the thermodynamics and dynamics of clusters, atoms, biomolecules, glasses and in the calculation of the equation of state of equilibrium systems. These computational studies were performed using classical molecular dynamics, where the inclusion of quantum effects are omitted. This project will extend the PEL formalism where nuclear quantum effects are explicitly included, using path integral simulations to study (i) supercooled and glassy water and (ii) aqueous solutions containing water and ions (Li+, Cl-, Na+). By using the path integral formulation of quantum mechanics, the quantum particle is mapped onto a fictitious ring- polymer mapped up of P beads, connected by harmonic springs that depend on the mass of the particle and the temperature of the system. In the path integral approach, the PEL now becomes a function of the mass of the particles and the temperature, distinct from the classical PEL, where the mass of the particle plays no role in defining the PEL. This project will seek to answer how the inclusion of quantum effects, influence the properties of the PEL (minima, curvature, and depth of the PEL), calculate an equation of state for water and aqueous solutions from the properties of the PEL, and how the inclusion of ions in water affects the glass transition in water.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.

CREST博士后研究计划（CREST-PRP）为活跃的CREST中心的个人早期职业科学家提供为期两年的研究，培训和指导经验。CREST-PRP奖项的目标是增加那些在STEM领域代表性不足的团体成员的STEM劳动力。CREST-PRP奖项旨在表彰具有巨大潜力的研究人员，并支持他们的研究经验，以拓宽他们的视野，促进跨学科的互动，并为CREST-PRP学者在科学界的领导地位做好准备。研究项目“CREST-PRP：探索水和水溶液的量子势能表面”与CREST-PRP的目标直接一致。由隶属于纽约城市学院低维系统界面设计和工程组装CREST中心的研究人员提交，该项目旨在将最初用于描述低温下经典液体行为的势能景观（PEL）形式主义扩展到量子液体的情况。该项目将产生重要的见解，了解核量子效应如何影响水和水溶液中的液体到玻璃化转变。量子势能景观形式主义也将为理解量子效应如何影响水的物理和力学性质提供理论基础。从这个项目中获得的形式主义和数值数据将是有用的科学和工程界工作的生物材料在低温下，制药和食品工业有兴趣提高非晶材料的保质期。用于生成和分析该项目结果的代码和脚本将开源，用户友好，可在整个科学界使用。PEL形式主义在过去已被应用于研究团簇，原子，生物分子，玻璃的热力学和动力学以及平衡系统状态方程的计算。这些计算研究是使用经典分子动力学进行的，其中忽略了量子效应。该项目将扩展PEL形式主义，其中明确包括核量子效应，使用路径积分模拟来研究（i）过冷水和玻璃水以及（ii）含有水和离子（Li+，Cl-，Na+）的水溶液。通过使用量子力学的路径积分公式，量子粒子被映射到一个虚构的环聚合物上，该聚合物由P珠映射而成，由取决于粒子质量和系统温度的谐波弹簧连接。在路径积分方法中，PEL现在成为粒子质量和温度的函数，与经典的PEL不同，其中粒子的质量在定义PEL中不起作用。这个项目将试图回答如何纳入量子效应，影响的性质的PEL（PEL的最小值、曲率和深度），从PEL的性质计算水和水溶液的状态方程，以及水中的离子如何影响水中的玻璃化转变。该奖项反映了NSF的法定使命，并通过使用基金会的学术价值和更广泛的影响审查标准。