Presidential Young Investigators Award: Thermodynamics and Transport Properties of Liquid-Crystalline Mixtures - Theory and Experiment
Presidential Young Investigators Award: Thermodynamics and Transport Properties of Liquid-Crystalline Mixtures - Theory and Experiment
批准号:
9057161
负责人:
David Kofke
金额:
$15.0万
依托单位:
依托单位国家:
美国
项目类别:
Continuing Grant
财政年份:
1990
资助国家:
美国
项目状态:
已结题
起止时间:
1990-09-01 至 1996-08-31
中文摘要
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英文摘要
Thermodynamics and transport properties of liquid-crystalline mixtures - Theory and Experiment Liquid crystals (LC), especially their mixtures, are used extensively in many technological applications, and in biological systems their presence is widespread. Despite their importance, an understanding of their thermodynamics and transport properties is very poor, especially at the microscopic level. In this research the PI will use statistical mechanical theories (both the composition-space DFT as well as the traditional configuration-space DFT), molecular simulation, and experiment to study the dynamics and thermodynamic behavior of LC substances in the presence of various types of solutes. These studies are designed to satisfy several goals, including: (1) to explore the limits of both types of DFT; (2) to produce a comprehensive set of experimental data on the behavior of LC mixtures; (3) to validate some model potentials through comparison with the experimental data; and (4) to provide a molecular-level understanding of the behavior of LC mixtures to a degree which cannot be achieved by any other means.
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会议论文
CDS&E: Rigorous formulas for industrial supercritical-fluid mixture properties via systematic evaluation of molecular virial coefficients, and methods to expand their applicati
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批准号:2152946
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项目类别:Standard Grant
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资助金额:$36.68万
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财政年份:2022
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负责人:David Kofke
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依托单位:
SI2-SSE: Infrastructure Enabling Broad Adoption of New Methods That Yield Orders-of-Magnitude Speedup of Molecular Simulation Averaging
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批准号:1739145
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项目类别:Standard Grant
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资助金额:$49.97万
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财政年份:2017
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负责人:David Kofke
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依托单位:
CDS&E: Development and application of cluster-integral methods for dispersions and complex solutions
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批准号:1464581
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项目类别:Standard Grant
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资助金额:$36.0万
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财政年份:2015
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负责人:David Kofke
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依托单位:
UNS: Detailed molecular-thermodynamic methods for high-precision calculation of condensation, criticality, and supercritical behaviors of fluids and fluid mixtures
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批准号:1510017
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项目类别:Standard Grant
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资助金额:$32.46万
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财政年份:2015
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负责人:David Kofke
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依托单位:
CDI Type II: New cyber-enabled strategies to realize the promise of quantum chemistry as a far-reaching tool for engineering applications
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批准号:1027963
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项目类别:Standard Grant
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资助金额:$142.65万
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财政年份:2010
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负责人:David Kofke
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依托单位:
Modeling of fluids and interfaces via synthesis of integral equations and Mayer-sampling cluster integral calculations
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批准号:0854340
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项目类别:Continuing Grant
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资助金额:$30.0万
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财政年份:2009
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负责人:David Kofke
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依托单位:
A molecular simulation module-development community
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批准号:0618521
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项目类别:Standard Grant
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资助金额:$49.16万
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财政年份:2006
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负责人:David Kofke
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依托单位:
Collaborative Research: Cyberinfrastructure for Phase-Space Mapping -- Free Energies, Phase Equilibria and Transition Paths
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批准号:0626305
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项目类别:Continuing Grant
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资助金额:$87.18万
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财政年份:2006
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负责人:David Kofke
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依托单位:
Mayer-sampling Methods for Calculation of Statistical - Mechanical Cluster Integrals: Nanotechnology and Other Applications
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批准号:0414439
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项目类别:Continuing Grant
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资助金额:$30.0万
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财政年份:2004
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负责人:David Kofke
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依托单位:
ITR: Advanced Computational Environment for Molecular and Mesoscale Modeling
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批准号:0219266
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项目类别:Continuing Grant
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资助金额:$49.91万
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财政年份:2002
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负责人:David Kofke
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依托单位:
Development of High-Quality Models for Anhydrous and Aqueous Hydrogen Fluoride
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批准号:0076515
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项目类别:Continuing Grant
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资助金额:$17.0万
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财政年份:2000
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负责人:David Kofke
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依托单位:
Development of High-Quality Molecular and Engineering Models for Hydrogen Fluoride and its Mixtures
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批准号:9720705
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项目类别:Continuing Grant
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资助金额:$15.5万
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财政年份:1998
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负责人:David Kofke
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依托单位:
Development of a Simulation Laboratory for Chemical Engineering Instruction
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批准号:9352500
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项目类别:Standard Grant
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资助金额:$9.73万
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财政年份:1993
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负责人:David Kofke
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依托单位:
Research Initiation Awards: Molecular Thermodynamics and Transport Properties of Model Liquid-Crystalline Mixtures
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批准号:8909365
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项目类别:Standard Grant
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资助金额:$7.0万
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财政年份:1989
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负责人:David Kofke
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依托单位:
Travel to Fifth International Conference on Fluid Propertiesand Equilibria, held April 30 - May 5, 1989 in Banff, Canada
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批准号:8912569
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项目类别:Standard Grant
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资助金额:$0.08万
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财政年份:1989
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负责人:David Kofke
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依托单位:
海外基金