Direct Dynamics for the Electrode-Electrolyte Interface
电极-电解质界面的直接动力学
基本信息
- 批准号:9522286
- 负责人:
- 金额:$ 27万
- 依托单位:
- 依托单位国家:美国
- 项目类别:Continuing Grant
- 财政年份:1995
- 资助国家:美国
- 起止时间:1995-12-01 至 2000-09-30
- 项目状态:已结题
- 来源:
- 关键词:
项目摘要
9522286 Halley This project constructs computational models to describe the electrode-electrolyte interface, with particular emphasis on models of metal electrodes and aqueous electrolytes. Using direct dynamics methods, which have not been applied to these interfaces by others before, the electronic structure of the constituents of the interface is recalculated at each step of the simulation of the atomic motion. More traditional methods are qualitatively incorrect because of the mobility of the molecules of the liquid. Preliminary work is being improved upon in several stages, beginning with the inclusion of nonlocal pseudopotentials and various computational improvements to study the potential dependence of the interfacial capacitance. The next stage studies the reconstruction of noble metal surfaces under potential control in electrochemical environments. The third stage investigates deposition and dissolution. Progress in the proposed directions will contribute to understanding chemical reactions at interfaces in diverse technological contexts, including catalysis, corrosion, electroplating, and the understanding, development, and improvement of microelectronic processing techniques and advanced batteries. %%% This project constructs computer models to describe the electrode-electrolyte interface, with particular emphasis on models of metal electrodes and aqueous electrolytes. Such interfaces are found in batteries, fuel cells, corrosive environments, and in the electronics industry. The investigators have developed preliminary computer codes of a type that no other has ever applied to such systems. Other, more conventional approaches fail because they do not do a good job describing the liquid. The project proceeds in three states of increasing complexity, eventually addressing the change in the structure of the metal surface, and adding material to or taking material away from the metal surface. Progress in the proposed directions will contr ibute to understanding chemical reactions at interfaces in diverse technological contexts, including catalysis, corrosion, electroplating, and the understanding, development, and improvement of microelectronic processing techniques and advanced batteries. ***
9522286 Halley该项目构建计算模型来描述电极-电解质界面,特别强调金属电极和含水电解质的模型。 使用直接动力学方法,这还没有被应用到这些接口由其他人之前,电子结构的组成部分的接口被重新计算在每一步的原子运动的模拟。 由于液体分子的流动性,更传统的方法在定性上是不正确的。 初步工作正在改进后,在几个阶段,开始列入非局部赝势和各种计算的改进,以研究潜在的界面电容的依赖性。 下一阶段研究在电化学环境中在电位控制下贵金属表面的重构。 第三阶段研究沉积和溶解。 在所提出的方向的进展将有助于理解在不同的技术背景下,包括催化,腐蚀,电镀,和微电子加工技术和先进的电池的理解,开发和改进界面的化学反应。 本项目构建计算机模型来描述电极-电解质界面,特别强调金属电极和含水电解质的模型。 这样的界面在电池、燃料电池、腐蚀性环境和电子工业中被发现。 研究人员已经开发出了一种类型的初步计算机代码,其他人从未应用于此类系统。 其他更传统的方法失败了,因为它们不能很好地描述液体。 该项目在三个日益复杂的状态下进行,最终解决了金属表面结构的变化,并向金属表面添加材料或从金属表面去除材料。 所提出的方向的进展将有助于理解不同技术背景下的界面化学反应,包括催化,腐蚀,电镀,以及微电子加工技术和先进电池的理解,开发和改进。 ***
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 }}
J. Woods Halley其他文献
J. Woods Halley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('J. Woods Halley', 18)}}的其他基金
SGER: Response of Suspended Helium Films to Pulsed Atomic Helium Beams
SGER:悬浮氦膜对脉冲原子氦束的响应
- 批准号:
9980329 - 财政年份:2000
- 资助金额:
$ 27万 - 项目类别:
Standard Grant
U.S.-Vietnam Cooperative Research in Simulation Studies of Strongly Interacting, Disordered Electronic Systems
美越合作研究强相互作用、无序电子系统的仿真研究
- 批准号:
9903843 - 财政年份:1999
- 资助金额:
$ 27万 - 项目类别:
Standard Grant
U.S.-Australia Cooperative Research: Theory of Bulk and Sur-face Phases in Mixtures of Amphiphilic Molecules and Water
美国-澳大利亚合作研究:两亲分子和水混合物中的体相和表面相理论
- 批准号:
8611650 - 财政年份:1987
- 资助金额:
$ 27万 - 项目类别:
Standard Grant
Theory of Liquids and Magnetic Materials
液体和磁性材料理论
- 批准号:
7605186 - 财政年份:1976
- 资助金额:
$ 27万 - 项目类别:
Standard Grant
相似国自然基金
β-arrestin2- MFN2-Mitochondrial Dynamics轴调控星形胶质细胞功能对抑郁症进程的影响及机制研究
- 批准号:n/a
- 批准年份:2023
- 资助金额:0.0 万元
- 项目类别:省市级项目
相似海外基金
Active control of ion diffusion dynamics at the electrolyte/electrode interface by utilizing mixed anion surface
利用混合阴离子表面主动控制电解质/电极界面的离子扩散动力学
- 批准号:
23KK0104 - 财政年份:2023
- 资助金额:
$ 27万 - 项目类别:
Fund for the Promotion of Joint International Research (International Collaborative Research)
Development of reactive force-field and molecular dynamics simulation of electrode-electrolyte interfaces
电极-电解质界面反作用力场和分子动力学模拟的发展
- 批准号:
21K04650 - 财政年份:2021
- 资助金额:
$ 27万 - 项目类别:
Grant-in-Aid for Scientific Research (C)
Dynamics at Electrode-Electrolyte Interfaces Down to the Nanosecond Domain
电极-电解质界面的动力学低至纳秒域
- 批准号:
1808592 - 财政年份:2018
- 资助金额:
$ 27万 - 项目类别:
Continuing Grant
Modeling of the electric double layer at metal oxide electrode/electrolyte interfaces with density functional theory based molecular dynamics
基于密度泛函理论的分子动力学模拟金属氧化物电极/电解质界面的双电层
- 批准号:
263270542 - 财政年份:2014
- 资助金额:
$ 27万 - 项目类别:
Research Fellowships
Effects of APOE on neuronal network dynamics using multi-electrode arrays
使用多电极阵列进行 APOE 对神经元网络动力学的影响
- 批准号:
8786199 - 财政年份:2014
- 资助金额:
$ 27万 - 项目类别:
Investigation of Turbulence Dynamics in the Presence of Flow Shear, Electrode Biasing, Magnetic Shear and X-Points
研究存在流动剪切、电极偏置、磁剪切和 X 点时的湍流动力学
- 批准号:
1201995 - 财政年份:2012
- 资助金额:
$ 27万 - 项目类别:
Continuing Grant
Development of electrochemical detection methods of biomolecules based on dynamics of biopolymer that immobilized on electrode
基于固定在电极上的生物聚合物动力学的生物分子电化学检测方法的发展
- 批准号:
22350072 - 财政年份:2010
- 资助金额:
$ 27万 - 项目类别:
Grant-in-Aid for Scientific Research (B)
Structure and dynamics ofthe interfacial layer between ionic liquids and electrode materials
离子液体与电极材料界面层的结构和动力学
- 批准号:
186902953 - 财政年份:2010
- 资助金额:
$ 27万 - 项目类别:
Priority Programmes
Flooding tolerance of swamp trees - Dynamics of oxygen from shoot through root probed by a micro oxygen electrode
沼泽树木的耐水能力 - 通过微氧电极探测从芽到根的氧气动态
- 批准号:
19580164 - 财政年份:2007
- 资助金额:
$ 27万 - 项目类别:
Grant-in-Aid for Scientific Research (C)
Time-resolved vibrational spectroscopic study of electrode dynamics
电极动力学的时间分辨振动光谱研究
- 批准号:
14205121 - 财政年份:2002
- 资助金额:
$ 27万 - 项目类别:
Grant-in-Aid for Scientific Research (A)