Statistical Nonequilibrium Thermodynamics of Stationary and Nonstationary Molecular Systems

Joel Keizer教授得到了理论与计算化学计划的资助，继续他在非平衡系统的统计热力学处理领域的工作。这项工作有可能为远离平衡态的系统（包括经历稳态化学反应的系统）的热力学性质提供统一的物理解释。Keizer将利用计算机分子动力学和非平衡热力学的统计理论来研究稳态条件下剪切流和化学反应中分子波动的本质。在相关工作中，他还将扩展他对分子力对化学反应稳态性质的影响的分析计算，包括分子波动和热力学性质。

Professor Joel Keizer is supported by a grant from The Theoretical and Computational Chemistry Program to continue his work in the area of statistical thermodynamic treatment of nonequilibrium systems. This work has a potential for providing a unifying physical explanation of thermodynamic properties for systems far from equilibrium, including systems undergoing steady state chemical reactions. Keizer will utilize both computer molecular dynamics and the statistical theory of nonequilibrium thermodynamics to investigate the nature of molecular fluctuations in shear flows and chemical reactions under steady state conditions. In related work, he will also extend his analytical calculations of the effect of molecular forces on the steady state properties of chemical reactions, including both molecular fluctuations and thermodynamic properties.