Solvation and Electron Transfer in Anisotropic and Glassy Media

亚利桑那州立大学的Dmitry Matyushov获得了理论和计算化学项目的奖励，他的研究为探索各向异性和玻璃介质中电子跃迁的微观机制开发了理论和计算方法。目前正在执行四个相互关联的项目。第一个涉及细菌光合作用中初级电荷分离的分子动力学模拟研究。二是研究液晶和玻璃中的电子转移。第三部分涉及基于密度和极化密度高斯场的微观溶剂化模型的发展，该模型受溶质排斥核的约束。最后，第四个项目是对两态粒子无序相中电荷转移的协同性的研究。这项工作正在对分子开关和分子电子学相关技术的发展产生更广泛的影响。因此，这项工作将对光伏设备的发展产生影响。

Dmitry Matyushov of Arizona State University is supported by an award from the Theoretical and Computational Chemistry program for research which is developing theoretical and computational methods for the exploration of microscopic mechanisms of electronic transitions in anisotropic and glassy media. Four inter-related projects are being carried out. The first involves a molecular dynamics simulation study of primary charge separation in bacterial photosynthesis. The second is an investigation of electron transfer in liquid crystals and glasses. The third involves the development of a microscopic model of solvation based on density and polarization-density Gaussian fields constrained by the repulsive core of the solute. And, finally, the fourth project is an investigation of the cooperativity of charge transfer in a disordered phase of two state particles. The work is having a broader impact on the development of technologies related to molecular switching and molecular electronics. The work, thus, will have implications for the development of photovoltaic devices.