Computer simulations of confined systems

缅因州大学的Jayendran Rasaiah获得了理论和计算化学计划的奖励，部分资金由刺激竞争研究的实验计划提供，用于开发计算方法来模拟封闭系统中的水和其他溶剂，如碳纳米管和蛋白质内部。正在研究的其他系统包括疏水板之间的水、表面附近的水和带电膜之间的水的毛细蒸发。 为各种应用开发更好的水势是研究的主要目标。 Rasaiah还开发了有效和准确的方法来分析水的化学势，使用粒子插入和插入和去除粒子的多个直方图的组合。 这项工作正在对我们对有限空间中的水的理解产生更广泛的影响，这是生物系统中的一种常见情况。

Jayendran Rasaiah of the University of Maine is supported by an award from the Theoretical and Computational Chemistry program with partial funding provided by the Experimental Program to Stimulate Competitive Research for the development of computational methods to simulate water and other solvents in confined systems, such as carbon nanotubes and the interior of proteins. Other systems which are being studied include capillary evaporation of water between hydrophobic plates, water near surfaces and water between charged membranes. The development of better water potentials for a variety of applications is a major goal of the research. Rasaiah is also developing efficient and accurate methods to analyze the chemical potential of water using a combination of particle insertion and multiple histograms for insertion and removal of particles. The work is having a broader impact on our understanding of water in confined spaces, a common situation in biological systems.