Dynamics of First-Order Phase Transitions
一阶相变动力学
基本信息
- 批准号:9800074
- 负责人:
- 金额:$ 73.46万
- 依托单位:
- 依托单位国家:美国
- 项目类别:Continuing Grant
- 财政年份:1998
- 资助国家:美国
- 起止时间:1998-04-01 至 2003-03-31
- 项目状态:已结题
- 来源:
- 关键词:
项目摘要
David Oxtoby is supported by a grant from the Theoretical and Computational Chemistry Program to continue his work on nucleation theory. He will use statistical mechanical techniques, primarily density functional approaches, to investigate the dynamics of first-order phase transitions. Such transitions are of central importance in many areas of science and technology. The objective of the current research program is to develop new theoretical approaches to be able to predict nucleation rates for gas-liquid and liquid-solid phase transitions. The density functional approach used by Oxtoby incorporates atomic-level interactions to an extent not possible in traditional classical theories of nucleation. Specific targets of the research program for the next three years include: 1) a better understanding of the effects of dipolar interactions on nucleation; 2) a microscopic and predictive approach to the phase diagrams of three-component water-oil-surfactant systems that produce microemulsions; 3) an improved theory of crystal nucleation in metal alloys; 4) a new approach to protein crystallization and its relation to coagulation; and 5) a careful study of the effects of solid substrates and electric fields on crystal nucleation. Nucleation is important in a number of areas of science and technology including: 1) the condensation and freezing of water vapor in clouds; 2) the casting of solid metals and metal alloys from the melt; and 3) the growth of protein crystals from solution in order to determine their structure. On a molecular level, the mechanism of these changes of state are not well understood, and perhaps the least-understood aspect is the rate at which the first clusters of the new phase appear. This step, defined as nucleation, is often rate-determining for the formation of the new phase, and it is the step which Oxtoby's research will attempt to elucidate.
David Oxtoby得到了理论与计算化学项目的资助,继续他在成核理论方面的工作。他将使用统计力学技术,主要是密度泛函方法,来研究一阶相变的动力学。这种转变在许多科学和技术领域都是至关重要的。当前研究计划的目标是开发新的理论方法来预测气-液和液-固相变的成核速率。Oxtoby使用的密度泛函方法结合了原子水平的相互作用,这在传统的经典成核理论中是不可能的。未来三年的具体研究目标包括:1)更好地理解偶极相互作用对成核的影响;2)三组分水-油-表面活性剂体系相图的微观预测方法;3)改进的金属合金结晶成核理论;4)蛋白质结晶及其与凝固关系的新方法;5)仔细研究了固体衬底和电场对晶体成核的影响。成核在许多科学和技术领域都很重要,包括:1)云中水蒸气的凝结和冻结;2)铸造固体金属及金属合金的熔体;3)从溶液中生长蛋白质晶体以确定其结构。在分子水平上,这些状态变化的机制还没有被很好地理解,也许最不了解的方面是新相的第一个簇出现的速度。这一步骤被定义为成核,通常决定新相形成的速率,这也是Oxtoby的研究将试图阐明的步骤。
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)
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David Oxtoby其他文献
Driver Profiling and Bayesian Workload Estimation Using Naturalistic Peripheral Detection Study Data
使用自然外围设备检测研究数据进行驾驶员分析和贝叶斯工作负载估计
- DOI:
10.1109/tiv.2023.3313419 - 发表时间:
2023 - 期刊:
- 影响因子:8.2
- 作者:
Nermin Caber;B. I. Ahmad;Jiaming Liang;S. Godsill;Alexandra W. D. Bremers;Philip Thomas;David Oxtoby;L. Skrypchuk - 通讯作者:
L. Skrypchuk
David Oxtoby的其他文献
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{{ truncateString('David Oxtoby', 18)}}的其他基金
Dynamics of First-Order Phase Transitions
一阶相变动力学
- 批准号:
0241044 - 财政年份:2003
- 资助金额:
$ 73.46万 - 项目类别:
Continuing Grant
Theoretical Studies of the Liquid State
液态的理论研究
- 批准号:
9422999 - 财政年份:1995
- 资助金额:
$ 73.46万 - 项目类别:
Continuing Grant
Theoretical Studies of the Liquid State
液态的理论研究
- 批准号:
9123172 - 财政年份:1992
- 资助金额:
$ 73.46万 - 项目类别:
Continuing Grant
Theoretical Studies of the Liquid State
液态的理论研究
- 批准号:
8822159 - 财政年份:1989
- 资助金额:
$ 73.46万 - 项目类别:
Continuing Grant
Density Functional Theories of Freezing and Interfaces
冻结和界面的密度泛函理论
- 批准号:
8702048 - 财政年份:1987
- 资助金额:
$ 73.46万 - 项目类别:
Standard Grant
Theoretical Studies of the Liquid State
液态的理论研究
- 批准号:
8520520 - 财政年份:1986
- 资助金额:
$ 73.46万 - 项目类别:
Continuing Grant
Theoretical Studies of Condensed Phase Relaxation (Chemistry)
凝聚相弛豫的理论研究(化学)
- 批准号:
8219440 - 财政年份:1983
- 资助金额:
$ 73.46万 - 项目类别:
Continuing Grant
Theoretical Studies of Collision Induced Spectroscopy and Condensed Phase Relaxation
碰撞诱导光谱与凝聚相弛豫的理论研究
- 批准号:
8106068 - 财政年份:1981
- 资助金额:
$ 73.46万 - 项目类别:
Continuing Grant
Collision-Induced Scattering and Absorption By Atoms and Molecules
原子和分子碰撞引起的散射和吸收
- 批准号:
7801596 - 财政年份:1978
- 资助金额:
$ 73.46万 - 项目类别:
Continuing Grant
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Dynamics of First-Order Phase Transitions
一阶相变动力学
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成核对一级相变动力学的影响
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