Theory and Simulation of Fast and Slow Dynamics in Liquids
液体中快慢动力学的理论与模拟
基本信息
- 批准号:0090975
- 负责人:
- 金额:$ 37.5万
- 依托单位:
- 依托单位国家:美国
- 项目类别:Continuing Grant
- 财政年份:2001
- 资助国家:美国
- 起止时间:2001-03-15 至 2004-03-31
- 项目状态:已结题
- 来源:
- 关键词:
项目摘要
Thomas Keyes of Boston University is supported by the Theoretical and Computational Chemistry Program to continue his studies of liquid state dynamical theory, using a unified approach based on instantaneous a normal modes (INM), the topology of the potential energy surface, and molecular dynamics simulation. This work seeks to improve understanding of diffusion mechanisms and other slow processes in supercooled liquids, and the difference between "strong" and "fragile" liquids, with Arrhenius and stronger-than-Arrhenius temperature dependence of relaxation. Simple liquids, atomic mixtures, carbon disulfide, water, and silica will be studied, covering fragile and strong systems. A comprehensive nonequilibrium simulation/INM project will be launched on femtosecond fifth-order scattering, making contact with current experimental efforts. The outcomes of this project are expected to lead to new theoretical and simulation methods, and to physical insights into liquids based on intuitive INM/potential energy surface ideas.Supercooled liquids exist at temperatures below the ordinary freezing point to become solid. Outcomes from this work are expected to enhance the understanding of supercooled liquids, which play an important role in crystallization processes and the production of amorphous solids. As well, the research methods explored in this work have the potential to enhance theoretical research in the understanding of protein folding and structure rearrangements in clusters of molecules.
波士顿大学的托马斯凯斯是由理论和计算化学计划的支持,继续他的研究液态动力学理论,使用统一的方法的基础上瞬时正常模式(INM),势能面的拓扑结构,和分子动力学模拟。 这项工作旨在提高对过冷液体中的扩散机制和其他缓慢过程的理解,以及“强”和“脆弱”液体之间的差异,以及Arrhenius和比Arrhenius更强的弛豫温度依赖性。 简单的液体,原子混合物,二硫化碳,水和二氧化硅将被研究,涵盖脆弱和强大的系统。 一个全面的非平衡模拟/INM项目将启动飞秒五阶散射,使目前的实验工作的联系。 该项目的成果预计将导致新的理论和模拟方法,并基于直观的INM/势能面思想对液体的物理见解。过冷液体在低于普通凝固点的温度下成为固体。 这项工作的结果预计将提高对过冷液体的理解,过冷液体在结晶过程和无定形固体的生产中起着重要作用。 同时,在这项工作中探索的研究方法有可能提高理论研究的理解蛋白质折叠和结构重排的分子簇。
项目成果
期刊论文数量(0)
专著数量(0)
科研奖励数量(0)
会议论文数量(0)
专利数量(0)
数据更新时间:{{ journalArticles.updateTime }}
{{
item.title }}
{{ item.translation_title }}
- DOI:
{{ item.doi }} - 发表时间:
{{ item.publish_year }} - 期刊:
- 影响因子:{{ item.factor }}
- 作者:
{{ item.authors }} - 通讯作者:
{{ item.author }}
数据更新时间:{{ journalArticles.updateTime }}
{{ item.title }}
- 作者:
{{ item.author }}
数据更新时间:{{ monograph.updateTime }}
{{ item.title }}
- 作者:
{{ item.author }}
数据更新时间:{{ sciAawards.updateTime }}
{{ item.title }}
- 作者:
{{ item.author }}
数据更新时间:{{ conferencePapers.updateTime }}
{{ item.title }}
- 作者:
{{ item.author }}
数据更新时间:{{ patent.updateTime }}
Thomas Keyes其他文献
Nonequilibrium critical phenomena in one-component reaction-diffusion systems.
单组分反应扩散系统中的非平衡临界现象。
- DOI:
10.1103/physreva.35.2697 - 发表时间:
1987 - 期刊:
- 影响因子:0
- 作者:
T. Ohtsuki;Thomas Keyes - 通讯作者:
Thomas Keyes
Crossover in nonequilibrium multicritical phenomena of reaction-diffusion systems.
反应扩散系统非平衡多临界现象的交叉。
- DOI:
- 发表时间:
1987 - 期刊:
- 影响因子:0
- 作者:
T. Ohtsuki;Thomas Keyes - 通讯作者:
Thomas Keyes
Thomas Keyes的其他文献
{{
item.title }}
{{ item.translation_title }}
- DOI:
{{ item.doi }} - 发表时间:
{{ item.publish_year }} - 期刊:
- 影响因子:{{ item.factor }}
- 作者:
{{ item.authors }} - 通讯作者:
{{ item.author }}
{{ truncateString('Thomas Keyes', 18)}}的其他基金
SGER: Replica Exchange STMD for CHARMM: a Potentially Large Advance in Biophysical Computing
SGER:CHARMM 的副本交换 STMD:生物物理计算领域的潜在重大进步
- 批准号:
0833605 - 财政年份:2009
- 资助金额:
$ 37.5万 - 项目类别:
Standard Grant
Classical Polarization and the Structure and Spectroscopy of Aqueous and Protein+Ligand Systems
经典偏振以及水和蛋白质配体系统的结构和光谱学
- 批准号:
0848427 - 财政年份:2009
- 资助金额:
$ 37.5万 - 项目类别:
Standard Grant
Ultraslow Dynamics and Ultrafast Spectroscopy in Liquids, with Connections to Thermodynamics
液体中的超慢动力学和超快光谱学,与热力学的联系
- 批准号:
0352026 - 财政年份:2004
- 资助金额:
$ 37.5万 - 项目类别:
Continuing Grant
ITR: Accelerated Algorithms for Multiple Time Scale Simulations of Ultraslow Systems: Supercooled Liquids and Biomolecules
ITR:超慢系统多时间尺度模拟的加速算法:过冷液体和生物分子
- 批准号:
0312959 - 财政年份:2003
- 资助金额:
$ 37.5万 - 项目类别:
Standard Grant
Instantaneous Normal Mode Analysis of Liquids
液体的瞬时简正模分析
- 批准号:
9708055 - 财政年份:1997
- 资助金额:
$ 37.5万 - 项目类别:
Continuing Grant
Problems in Statistical Mechanics (Chemistry)
统计力学问题(化学)
- 批准号:
8411303 - 财政年份:1984
- 资助金额:
$ 37.5万 - 项目类别:
Continuing Grant
Problems in Statistical Mechanics (Chemistry)
统计力学问题(化学)
- 批准号:
8312722 - 财政年份:1983
- 资助金额:
$ 37.5万 - 项目类别:
Standard Grant
相似国自然基金
Simulation and certification of the ground state of many-body systems on quantum simulators
- 批准号:
- 批准年份:2020
- 资助金额:40 万元
- 项目类别:
相似海外基金
Development of a new asset-management approach using a fast simulation technique based upon probability measure transformation
使用基于概率测度转换的快速模拟技术开发新的资产管理方法
- 批准号:
23K11000 - 财政年份:2023
- 资助金额:
$ 37.5万 - 项目类别:
Grant-in-Aid for Scientific Research (C)
Fast algorithms for high fidelity simulation of viscous suspension flows
用于粘性悬浮液流高保真模拟的快速算法
- 批准号:
2309661 - 财政年份:2023
- 资助金额:
$ 37.5万 - 项目类别:
Continuing Grant
AI-accelerated optical simulation for fast timing nuclear imaging
用于快速核成像的人工智能加速光学模拟
- 批准号:
10744626 - 财政年份:2023
- 资助金额:
$ 37.5万 - 项目类别:
Big Data for Fast and Accurate Numerical Simulation of Mechanical Structures
大数据用于快速准确的机械结构数值模拟
- 批准号:
RGPIN-2017-05524 - 财政年份:2022
- 资助金额:
$ 37.5万 - 项目类别:
Discovery Grants Program - Individual
A fast and generic simulation method for entangled polymers
一种快速通用的缠结聚合物模拟方法
- 批准号:
22H01189 - 财政年份:2022
- 资助金额:
$ 37.5万 - 项目类别:
Grant-in-Aid for Scientific Research (B)
Development of a fast molecular dynamics simulation method using deep learning
使用深度学习开发快速分子动力学模拟方法
- 批准号:
22K17993 - 财政年份:2022
- 资助金额:
$ 37.5万 - 项目类别:
Grant-in-Aid for Early-Career Scientists
Characterizing Physicochemical Evolution of Biomass Particles during Fast Pyrolysis Using High-Resolution Simulation
使用高分辨率模拟表征快速热解过程中生物质颗粒的物理化学演化
- 批准号:
2219665 - 财政年份:2022
- 资助金额:
$ 37.5万 - 项目类别:
Standard Grant
Big Data for Fast and Accurate Numerical Simulation of Mechanical Structures
大数据用于快速准确的机械结构数值模拟
- 批准号:
RGPIN-2017-05524 - 财政年份:2021
- 资助金额:
$ 37.5万 - 项目类别:
Discovery Grants Program - Individual
Development of Ultra-Fast, Ultra-inexpensive Innovative Manufacturing of Organ Models for Surgical Simulation
开发超快速、超廉价的外科模拟器官模型创新制造
- 批准号:
21K12103 - 财政年份:2021
- 资助金额:
$ 37.5万 - 项目类别:
Grant-in-Aid for Scientific Research (C)
Development of an innovative fast reservoir simulation tool using big data analytics and artificial intelligence
利用大数据分析和人工智能开发创新的快速油藏模拟工具
- 批准号:
532558-2019 - 财政年份:2021
- 资助金额:
$ 37.5万 - 项目类别:
Postdoctoral Fellowships