CAREER: Coarse-grained Theory and Simulation of Ion-containing Liquids: Study of Ion Solvation by Polymers and Ionic Liquids and between Nanoparticles

职业：含离子液体的粗粒理论和模拟：聚合物和离子液体以及纳米颗粒之间的离子溶剂化研究

基本信息

批准号：
1944211
负责人：
Issei Nakamura
金额：
$ 49万
依托单位：
Michigan Technological University
依托单位国家：
美国
项目类别：
Continuing Grant
财政年份：
2020
资助国家：
美国
起止时间：
2020-08-01 至 2025-07-31
项目状态：
未结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=1944211&HistoricalAwards=false
关键词：
CAREER Coarse grained Theory Simulation

项目摘要

NONTECHNICAL SUMMARYThis CAREER project supports research and education to study properties of liquids containing charged molecules. This project is focused on advancing understanding of how charged molecules, also known as ions, are surrounded by liquid molecules. This solvation process is a crucial step in making novel materials for emerging technologies; the lithium-ion polymer battery is one example. Existing computer simulations are unable to access the scales of length and time required for an adequate understanding of ion solvation.In this project, the PI will develop simplified computational models, called coarse-grained models, which represent units containing multiple atoms as effective particles with effective interactions. This procedure reduces the computational intensity of simulations making them tractable, but at the expense of some accuracy. This method will enable more straightforward identification of the key parameters and general mechanisms of ion solvation in polymers, which are long chain-like molecules. The project is aimed to advance the current state-of-the-art of molecular simulations. The knowledge acquired in this study will also help to refine existing theory at the level of atoms and associated simulation methods. Using the developed methods, the PI will also study the role of various nanoparticles in ion solvation. The education component involves framing a pedagogy for both college and high school students, in which students can develop scientific problem-solving skills and cultivate interdisciplinary approaches to problems using computer simulations and visualization. Education objectives will be achieved through utilizing a combination of programming languages and open-source software with an aim to help students visualize mathematical expressions and bridge the gap between practice and theory while enriching their programming skills. The PI also aims to use education innovations developed in this CAREER project to bridge the gap in education between soft- and hard-condensed matter physics. To extend the reach of the project, the PI and his group will collaborate with a K-12 educator to develop and hold short summer programs on topics related to this research. These programs are designed to provide a taste of soft-matter physics to local secondary school students using open-source software, such as PhET and Physlets, and simulation techniques, along with introductory programming. Ultimately, the aim is to develop, evaluate, and disseminate these outreach program resources. TECHNICAL SUMMARYThis CAREER project supports research and education to study the thermodynamic and electrochemical properties of ion-containing liquids. When liquid mixtures, polymers, different time and length scales, and significant spatial inhomogeneity of dielectric responses appear together, electrostatic interactions become amazingly intricate making understanding ion-containing liquids challenging.This study is aimed to provide a deeper understanding of ion solvation at molecular and atomistic scales to enable the design of novel electrochemical materials for next-generation technologies. The PI will focus mainly on the solvation energy of ions and the solvation mechanism in polymers and ionic liquids. The solvation mechanism of nanometer-sized solid bodies, such as metal oxide nanoparticles and quantum dots, will also be investigated with an aim to evaluate the effect of Lifshitz forces. The PI will investigate the hypothesis that the key factors in determining physical properties of ion-containing liquids are: (1) the strong fluctuation of electrostatic potentials, (2) the spatial inhomogeneity of the dielectric response, (3) the synergy among specific interactions such as hydrogen bonding and aromatic interactions, and (4) van der Waals forces from solid bodies. The complexity of polymers, such as chain architecture and chain connectivity, often makes understanding the physical properties that arise from these factors challenging. To address this issue, the PI will develop coarse-grained molecular simulations by connecting dipolar and quadrupolar monomeric units. The PI will also develop effective force fields between uncharged nanoparticles, which account for the molecular interactions of polyelectrolytes and ionic liquids.The proposed education plan seeks to frame a pedagogy for soft-matter sciences in physics. The plan will use open-source software such as PhET, Physlets, and LAMMPS that can be executed on standard computers to ensure wide accessibility. The PI’s main aim is to minimize a gradually surging concern in physics education, specifically, ‘‘the gap in education between hard- and soft-condensed matter physics.’’ To further the impact of the CAREER project, the PI and his group will hold short summer programs based on the PI’s expertise to provide a taste of soft-matter physics to local secondary schools. Developed and delivered in coordination with a K-12 education specialist, these outreach sessions will use open-source software, such as PhET and Physlets, and associated simulation techniques along with introductory programming. The aim of the outreach component is to develop, evaluate, and disseminate resources for use in similar programs nationwide.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.

非技术摘要该职业项目支持研究和教育含有带电分子的液体的特性。该项目的重点是加深对带电分子（也称为离子）如何被液体分子包围的理解。这种溶剂化过程是制造新型液体的关键步骤。新兴技术的材料；锂离子聚合物电池就是一个例子，现有的计算机模拟无法获得充分理解离子溶剂化所需的长度和时间。将开发简化的计算模型，称为粗粒度模型，该模型将包含多个原子的单元表示为具有有效相互作用的有效粒子，该过程降低了模拟的计算强度，使其易于处理，但以牺牲一定的精度为代价。直接识别聚合物中离子溶剂化的关键参数和一般机制，该项目是长链状分子，旨在推进当前最先进的分子模拟。有助于在层面上完善现有理论PI 还将使用所开发的方法研究各种纳米粒子在离子溶剂化中的作用，其中包括为大学生和高中生制定科学的解决问题的方法。技能并培养使用计算机模拟和可视化解决问题的跨学科方法教育目标将通过结合编程语言和开源软件来实现，旨在帮助学生可视化数学表达式并弥合实践与理论之间的差距。丰富他们的编程技能。 PI 还旨在利用该职业项目中开发的教育创新来弥合软凝聚态物理和硬凝聚态物理之间的教育差距。为了扩大该项目的影响范围，PI 和他的团队将与一名 K-12 教育工作者合作，以实现这一目标。开发并举办与本研究相关主题的短期暑期课程，这些课程旨在使用 PhET 和 Physlets 等开源软件、模拟技术以及介绍性知识，为当地中学生提供软物质物理学的体验。最终，目的是开发、评估和传播这些外展计划资源。该职业项目支持研究和教育含离子液体、聚合物、不同时间和长度的热力学和电化学性质。尺度，以及介电响应的显着空间不均匀性一起出现，静电相互作用变得异常复杂，使得理解含离子液体具有挑战性。这项研究旨在提供更深入的理解分子和原子尺度的离子溶剂化，以实现下一代技术的新型电化学材料的设计。 PI将主要关注离子的溶剂化能以及聚合物和离子液体中的溶剂化机制。还将研究金属氧化物纳米粒子和量子点等物体，以评估 Lifshitz 力的影响，PI 将研究决定物理的关键因素的假设。含离子液体的特性是：（1）静电势的强烈波动，（2）介电响应的空间不均匀性，（3）氢键和芳香相互作用等特定相互作用之间的协同作用，以及（4）范来自固体的德华力，例如链结构和链连接性，通常使理解这些因素产生的物理特性变得具有挑战性，为了解决这个问题，PI 将开发粗粒度分子。通过连接偶极和四极单体单元进行模拟。 PI 还将开发不带电纳米颗粒之间的有效力场，从而解释聚电解质和离子液体的分子相互作用。拟议的教育计划旨在构建物理学中软物质科学的教学法。该计划将使用可在标准计算机上执行的开源软件，例如 PhET、Physlets 和 LAMMPS，以确保广泛的可访问性。物理教育中逐渐引起人们的关注，特别是“硬凝聚态物理和软凝聚态物理之间的教育差距”。为了进一步扩大职业项目的影响，PI 和他的团队将根据 PI 的成果举办短期暑期项目。这些外展课程是与 K-12 教育专家协调开发和提供的，旨在向当地中学提供软物质物理学的体验，将使用开源软件（例如 PhET 和 Physlets）以及相关的模拟技术。外展部分的目的是开发、评估和传播用于全国类似计划的资源。该奖项是 NSF 的法定使命，并通过使用基金会的智力价值和更广泛的影响审查标准进行评估，被认为值得支持。。

项目成果

期刊论文数量（3）

专著数量（0）

科研奖励数量（0）

会议论文数量（0）

专利数量（0）

Surrogate molecular dynamics simulation model for dielectric constants with ensemble neural networks

使用集成神经网络介电常数的替代分子动力学模拟模型

DOI：
10.1557/s43579-022-00283-5
发表时间：
2022-10
期刊：
MRS Communications
影响因子：
1.9
作者：
Gao, Tong;Shock, Cameron J.;Stevens, Mark J.;Frischknecht, Amalie L.;Nakamura, Issei
通讯作者：
Nakamura, Issei

Inhibition of lithium dendrite growth with highly concentrated ions: cellular automaton simulation and surrogate model with ensemble neural networks

高浓度离子抑制锂枝晶生长：元胞自动机模拟和集成神经网络替代模型