Statistical mechanics of soft matter: Derivation, analysis and implementation of dynamic density functional theories
软物质统计力学:动态密度泛函理论的推导、分析与实现
基本信息
- 批准号:EP/L025159/1
- 负责人:
- 金额:$ 48.3万
- 依托单位:
- 依托单位国家:英国
- 项目类别:Research Grant
- 财政年份:2014
- 资助国家:英国
- 起止时间:2014 至 无数据
- 项目状态:已结题
- 来源:
- 关键词:
项目摘要
The term "soft matter" is used to describe materials which at room temperature can easily deform under external forces like gravity or pressure while their properties are governed by slow internal dynamics. Soft matter often plays a central role in engineering and biomedical science and has numerous practical applications. The proposed research focuses on a large class of soft matter systems, that of classical fluids, i.e. systems of particles which retain a definite volume and are at sufficiently high temperatures that quantum effects can be neglected. Of particular interest are colloidal fluids whose particles are of micrometer size, suspended in a bath of many more, much smaller and lighter particles, which cannot be described by continuum macroscopic formalisms such as the Navier-Stokes equation.Modelling the dynamics of the full colloidal fluids is prohibitively expensive and in fact computationally intractable due to both the large number of particles and the wide range of length- and time-scales which must be considered. As a consequence, one must employ statistical mechanics approaches, with the most widely used method being dynamic density-functional theory (DDFT). However, previous DDFTs often involve approximations whose accuracy and validity cannot be ascertained a priori. As a consequence, the results obtained from such formulations are questionable and often inaccurate.This proposal seeks funding for a comprehensive three-year research programme into a two-pronged novel theoretical and numerical investigation aimed at rationally understanding and systematically predicting the complex physical behaviour and properties of colloidal systems. The primary aim is the development of a generic DDFT formalism that would allow for the accurate, systematic and predictive modelling of physically relevant systems where all the neglected effects in previous idealised studies now come to the fore. This in turn will allow for step improvements to the performance and efficiency of a host of technologies and applications that rely crucially on particulate systems. The analytical work will be complemented by detailed numerical simulations that will act so as to verify the efficacy of the developed models, as well as aiding the development of a toolkit for practical applications. The research will be undertaken by a team from the School of Mathematics of the University of Edinburgh and the Chemical Engineering and Mathematics Departments at Imperial College London with complementary skills and strengths: Goddard (Complex Multiscale Systems, Statistical Mechanics, Analysis and Computations), Kalliadasis (Multiscale Fluid Dynamics, Theory and Computations) and Pavliotis (Stochastic Processes, Multiscale Analysis, Statistical Mechanics).
术语“软物质”用于描述在室温下可以在重力或压力等外力下容易变形的材料,而它们的性质由缓慢的内部动力学控制。软物质通常在工程和生物医学科学中发挥核心作用,并具有许多实际应用。拟议的研究集中在一个大类的软物质系统,即经典流体,即系统的粒子保持一定的体积,并在足够高的温度,量子效应可以忽略不计。特别令人感兴趣的是胶体流体,其颗粒具有微米尺寸,悬浮在更多、更小和更轻的颗粒的浴中,这不能用连续宏观形式主义(如Navier-Stokes方程)来描述。模拟整个胶体流体的动力学是非常昂贵的,实际上由于大量的粒子和宽范围的长度和时间,必须考虑的尺度。因此,必须采用统计力学方法,最广泛使用的方法是动态密度泛函理论(DDFT)。然而,以前的DDFT往往涉及近似的准确性和有效性不能确定的先验。因此,从这种配方中获得的结果是有问题的,往往是不准确的,这一建议寻求资金,为一个全面的三年研究方案,到一个双管齐下的新的理论和数值研究,旨在合理地理解和系统地预测复杂的物理行为和性质的胶体系统。主要目的是开发一个通用的DDFT形式主义,这将允许物理相关系统的准确,系统和预测建模,在以前的理想化的研究中,所有被忽视的影响,现在脱颖而出。这反过来又将使一系列关键依赖颗粒系统的技术和应用的性能和效率得到逐步改善。分析工作将得到详细的数值模拟的补充,这些模拟将用于验证所开发模型的有效性,并协助开发实际应用工具包。这项研究将由爱丁堡大学数学学院和伦敦帝国理工学院化学工程和数学系的一个团队进行,他们具有互补的技能和优势:戈达德(复杂多尺度系统,统计力学,分析和计算),Kalliadasis(多尺度流体动力学,理论和计算)和Pavliotis(随机过程,多尺度分析,统计力学)。
项目成果
期刊论文数量(10)
专著数量(0)
科研奖励数量(0)
会议论文数量(0)
专利数量(0)
CLOAKING VIA MAPPING FOR THE HEAT EQUATION
- DOI:10.1137/17m1161452
- 发表时间:2018-01-01
- 期刊:
- 影响因子:1.6
- 作者:Craster, R. V.;Guenneau, S. R. L.;Pavliotis, G. A.
- 通讯作者:Pavliotis, G. A.
Long-time behaviour and phase transitions for the McKean--Vlasov equation on the torus
环面上 McKean--Vlasov 方程的长期行为和相变
- DOI:10.48550/arxiv.1806.01719
- 发表时间:2018
- 期刊:
- 影响因子:0
- 作者:Carrillo J
- 通讯作者:Carrillo J
Pseudospectral methods and iterative solvers for optimization problems from multiscale particle dynamics
- DOI:10.1007/s10543-022-00928-w
- 发表时间:2020-09
- 期刊:
- 影响因子:1.5
- 作者:Mildred Aduamoah;B. Goddard;J. Pearson;Jonna C. Roden
- 通讯作者:Mildred Aduamoah;B. Goddard;J. Pearson;Jonna C. Roden
A Multiscale Analysis of Diffusions on Rapidly Varying Surfaces
快速变化表面扩散的多尺度分析
- DOI:10.1007/s00332-015-9237-x
- 发表时间:2015
- 期刊:
- 影响因子:3
- 作者:Duncan A
- 通讯作者:Duncan A
Long-Time Behaviour and Phase Transitions for the Mckean-Vlasov Equation on the Torus
- DOI:10.1007/s00205-019-01430-4
- 发表时间:2020-01-01
- 期刊:
- 影响因子:2.5
- 作者:Carrillo, A.;Gvalani, R. S.;Schlichting, A.
- 通讯作者:Schlichting, A.
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Serafim Kalliadasis其他文献
Quenching of Flame Propagation with Heat Loss
- DOI:
10.1023/a:1020840222396 - 发表时间:
2002-04-01 - 期刊:
- 影响因子:2.000
- 作者:
Peter L. Simon;Serafim Kalliadasis;John H. Merkin;Stephen K. Scott - 通讯作者:
Stephen K. Scott
Quenching of Flame Propagation Through Endothermic Reaction
- DOI:
10.1023/a:1021267324311 - 发表时间:
2002-07-01 - 期刊:
- 影响因子:2.000
- 作者:
Peter L. Simon;Serafim Kalliadasis;John H. Merkin;Stephen K. Scott - 通讯作者:
Stephen K. Scott
Characterization of dynamical state of one-dimensional generalized Kuramoto-Sivashinsky equation
一维广义Kuramoto-Sivashinsky方程的动力学状态表征
- DOI:
- 发表时间:
- 期刊:
- 影响因子:0
- 作者:
Hiroshi Gotoda;Marc Pradas;Serafim Kalliadasis - 通讯作者:
Serafim Kalliadasis
Mass-transport enhancement in regions bounded by rigid walls
- DOI:
10.1023/a:1014369607387 - 发表时间:
2002-01-01 - 期刊:
- 影响因子:1.400
- 作者:
Philip M.J. Trevelyan;Serafim Kalliadasis;John H. Merkin;Stephen K. Scott - 通讯作者:
Stephen K. Scott
The effect of a radical scavenger on the propagation of flames in an exothermic-endothermic system
- DOI:
10.1007/s10910-005-5409-5 - 发表时间:
2005-08-01 - 期刊:
- 影响因子:2.000
- 作者:
Peter L. Simon;Stephen K. Scott;Serafim Kalliadasis;John H. Merkin - 通讯作者:
John H. Merkin
Serafim Kalliadasis的其他文献
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{{ truncateString('Serafim Kalliadasis', 18)}}的其他基金
Machine-Aided General Framework for Fluctuating Dynamic Density Functional Theory (MAGFFDDFT)
波动动态密度泛函理论的机器辅助通用框架 (MAGFFDDFT)
- 批准号:
EP/X038645/1 - 财政年份:2023
- 资助金额:
$ 48.3万 - 项目类别:
Research Grant
Nonlinear dynamics of microscale interfacial flows and model nonlinear partial differential equations
微尺度界面流的非线性动力学和非线性偏微分方程模型
- 批准号:
EP/N005465/1 - 财政年份:2015
- 资助金额:
$ 48.3万 - 项目类别:
Research Grant
Fluid processes in smart microengineered devices: Hydrodynamics and thermodynamics in microspace
智能微工程设备中的流体过程:微空间中的流体动力学和热力学
- 批准号:
EP/L027186/1 - 财政年份:2015
- 资助金额:
$ 48.3万 - 项目类别:
Research Grant
Multiscale Analysis of Complex Interfacial Phenomena (MACIPh): Coarse graining, Molecular modelling, stochasticity, and experimentation
复杂界面现象的多尺度分析 (MACIPh):粗粒度、分子建模、随机性和实验
- 批准号:
EP/L020564/1 - 财政年份:2014
- 资助金额:
$ 48.3万 - 项目类别:
Research Grant
Complex interfacial flows with heat transfer: Analysis, direct numerical simulations and experiments
具有传热的复杂界面流动:分析、直接数值模拟和实验
- 批准号:
EP/K008595/1 - 财政年份:2013
- 资助金额:
$ 48.3万 - 项目类别:
Research Grant
Development of an Innovative, Continuous Ozonolysis Platform for Sustainable Chemical Manufacturing
开发用于可持续化学制造的创新、连续臭氧分解平台
- 批准号:
EP/K504130/1 - 财政年份:2013
- 资助金额:
$ 48.3万 - 项目类别:
Research Grant
Active-dissipative nonlinear spatially extended media: Complexity, coarse-graining, multiscale analysis and numerical methods
主动耗散非线性空间扩展介质:复杂性、粗粒度、多尺度分析和数值方法
- 批准号:
EP/H034587/1 - 财政年份:2010
- 资助金额:
$ 48.3万 - 项目类别:
Research Grant
Interfacial turbulence in falling liquid films
下降液膜中的界面湍流
- 批准号:
EP/F016492/1 - 财政年份:2008
- 资助金额:
$ 48.3万 - 项目类别:
Research Grant
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