Theory of Fluids, Phase Transitions, and Interfaces

流体、相变和界面理论

• 批准号: 0237104
• 负责人: Benjamin Widom
• 金额: --
• 依托单位: Cornell University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2003
• 资助国家: 美国
• 起止时间: 2003-05-01 至 2007-04-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0237104&HistoricalAwards=false
• 关键词: Theory; Fluids; Phase; Transitions; Interfaces

Benjamin Widom at Cornell University is supported by the Theoretical and Computational Chemistry Program to pursue research on the theory of fluids, phase transitions and interfaces. He will extend the understanding of interfacial tensions in binary fluids, continue efforts in the area of hydrophobicity, and investigate the interfaces of phase-separated solutions consisting of two polymers and a solvent. His theoretical approach relies on classical density-functional theory coupled with statistical mechanical and thermodynamical analyses. Progress in this field is both timely and difficult due to the complicated interactions between atomistically large solute molecules and the solvent. Work in this area is important to the understanding of biological processes and has proved to be useful in environmentally friendly methods for oil recovery.This project will determine the conditions needed for two disparate polymers to mix together or separate into two liquids. Such an understanding is necessary for developing strategies for environmentally friendly means for oil recovery. Understanding the mechanisms and manifestations associated with the repulsion between polymers and water (e.g., hydrophobicity) will yield key insights and identify important questions in the emerging field of computational biology. In particular, hydrophobic forces are primarily responsible for protein folding.

康奈尔大学的Benjamin Widom得到了理论和计算化学项目的支持，从事流体，相变和界面理论的研究。 他将扩展二元流体中界面张力的理解，继续在疏水性领域的努力，并研究由两种聚合物和一种溶剂组成的相分离溶液的界面。他的理论方法依赖于经典的密度泛函理论，结合统计力学和热力学分析。由于大原子溶质分子与溶剂之间复杂的相互作用，这一领域的进展既及时又困难。 这一领域的工作对于理解生物过程非常重要，并已被证明在石油回收的环境友好方法中是有用的。该项目将确定两种不同的聚合物混合在一起或分离成两种液体所需的条件。 这种理解对于制定以无害环境的方式进行石油回收的战略是必要的。 了解与聚合物和水之间的排斥相关的机制和表现形式（例如，疏水性）将产生关键的见解，并确定在计算生物学的新兴领域的重要问题。 特别是，疏水力是蛋白质折叠的主要原因。