Nonequilibrium Molecular Dynamics: Theory, Simulations and Applications

非平衡分子动力学：理论、模拟和应用

• 批准号: 1700749
• 负责人: Rigoberto Hernandez
• 金额: $ 43.5万
• 依托单位: Johns Hopkins University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2016
• 资助国家: 美国
• 起止时间: 2016-09-01 至 2020-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1700749&HistoricalAwards=false
• 关键词: Nonequilibrium; Molecular; Dynamics; Theory; Simulations

Rigoberto Hernandez of Georgia Institute of Technology is supported by an award from the Chemical Theory, Models and Computational Methods Program in the Chemistry Division to develop theoretical and simulation approaches that advance our fundamental understanding of suspensions of colloidal particles. A colloid is a solution containing particles ranging between one to one thousand nanometers, evenly distributed throughout the solution. Some examples from everyday life are blood, mayonnaise, soaps and gels. These particles interact at the coarser scale of colloid particle-colloid particle interactions and at the finer scale of molecular interactions. These interactions remain poorly understood with respect to their movement. The computational methods being developed through this work provide a new set of design tools for materials with desired colloidal properties. The research combines the development of appropriate models and theories to provide insight on the behavior of moving colloidal particle and the direct application of these models and theories to several interesting and important experimental systems. Professor Hernandez is involved in efforts to broaden the use of theoretical and computational tools in chemical dynamics beyond its practitioners, and to increase the learning and appreciation of chemistry in the education of undergraduate students and graduate students both in and out of the classroom. He also engages the general public, and helps diversify the chemical work force. His research findings are disseminated widely through peer-reviewed publications, blog posts on EveryWhereChem, and scientific and public lectures.This research integrates computational and theoretical tools to characterize the generic dynamics of chemical events in nonequilibrium environments far from equilibrium, and investigates the dynamics of complex nonequilibrium chemical systems. The research group studies specific chemical systems (Janus and striped colloids with spherical and ellipsoidal geometries and soft materials) whose nonequilibrium dynamics can be directly tested and predicted by experiment. Models and the computational tools are developed that are capable of characterizing the nonequilibrium behavior of many different systems under external driving conditions. Professor Hernandez is engaged in public outreach activities for science, in advancing participation through service to scientific societies, and in programs for the recruitment and mentoring of students from under-represented minority groups into science.

格鲁吉亚理工学院的Rigoberto埃尔南德斯得到了化学系化学理论、模型和计算方法项目的支持，以发展理论和模拟方法，促进我们对胶体颗粒悬浮液的基本理解。 胶体是一种溶液，含有1至1000纳米的颗粒，均匀分布在整个溶液中。日常生活中的一些例子包括血液、蛋黄酱、肥皂和凝胶。 这些颗粒在胶体颗粒-胶体颗粒相互作用的较粗尺度和分子相互作用的较细尺度上相互作用。 这些相互作用的运动仍然知之甚少。通过这项工作开发的计算方法提供了一套新的设计工具，材料所需的胶体性质。 该研究结合了适当的模型和理论的发展，以提供对移动胶体颗粒行为的洞察，以及这些模型和理论在几个有趣和重要的实验系统中的直接应用。教授埃尔南德斯参与努力扩大使用的理论和计算工具在化学动力学超越其从业者，并增加学习和化学的本科生和研究生的教育欣赏无论是在课堂内外。 他还与公众接触，并帮助使化学工作人员多样化。他的研究成果通过同行评议的出版物、EveryWhereChem上的博客文章以及科学和公共讲座广泛传播。这项研究整合了计算和理论工具，以表征远离平衡的非平衡环境中化学事件的一般动力学，并研究复杂非平衡化学系统的动力学。该研究小组研究特定的化学系统（Janus和具有球形和椭球形几何形状的条纹胶体以及软材料），其非平衡动力学可以通过实验直接测试和预测。 模型和计算工具的开发，能够表征许多不同的系统在外部驱动条件下的非平衡行为。 教授埃尔南德斯是从事公众宣传活动的科学，在通过服务科学社会，并在招聘和指导学生的方案参与代表性不足的少数群体进入科学。

项目成果

Mean first-passage times for solvated LiCN isomerization at intermediate to high temperatures

中高温下溶剂化 LiCN 异构化的平均首次通过时间

• DOI: 10.1063/5.0065090
• 发表时间: 2022
• 期刊: The Journal of Chemical Physics
• 作者: Schleeh, Micha M.;Reiff, Johannes;García-Müller, Pablo L.;Benito, Rosa M.;Borondo, Florentino;Main, Jörg;Hernandez, Rigoberto
• 通讯作者: Hernandez, Rigoberto

On the stability of satellites at unstable libration points of sun–planet–moon systems

日-行星-月系统不稳定平动点卫星的稳定性研究

• DOI: 10.1016/j.cnsns.2021.106053
• 发表时间: 2022
• 期刊: Communications in Nonlinear Science and Numerical Simulation
• 影响因子: 3.9
• 作者: Reiff, Johannes;Zatsch, Jonas;Main, Jörg;Hernandez, Rigoberto
• 通讯作者: Hernandez, Rigoberto

Transition state dynamics of a driven magnetic free layer

驱动磁性自由层的过渡态动力学

• DOI: 10.1016/j.cnsns.2021.106054
• 发表时间: 2022
• 期刊: Communications in Nonlinear Science and Numerical Simulation
• 影响因子: 3.9
• 作者: Mögerle, Johannes;Schuldt, Robin;Reiff, Johannes;Main, Jörg;Hernandez, Rigoberto
• 通讯作者: Hernandez, Rigoberto

Variational principle for the determination of unstable periodic orbits and instanton trajectories at saddle points

确定鞍点不稳定周期轨道和瞬子轨迹的变分原理

• DOI: 10.1103/physreva.95.032130
• 发表时间: 2017
• 期刊: Physical Review A
• 影响因子: 2.9
• 作者: Junginger, Andrej;Main, Jörg;Wunner, Günter;Hernandez, Rigoberto
• 通讯作者: Hernandez, Rigoberto