Dynamics and Thermodynamics of Controlled Electron and Energy Transfer Processes

宾夕法尼亚大学的亚伯拉罕·尼赞教授获得了化学系化学理论、模型和计算方法项目的奖励，研究分子尺度上的电荷和能量转移和转换。纳米技术为新型、微型和强大的设备提供了潜力。然而，在如此小的尺度上运行的设备与传统的、更熟悉的电子设备的行为方式不同。纳米电子学受量子力学支配。量子力学是研究物质和光在原子和亚原子尺度上的行为的科学的一部分，与处理宏观尺度的经典力学相反。Nitzan教授的研究小组正在探索预测微型电子设备和纳米机电发动机的功能和操作所需的理论。为了补充已开发的模型和预测，实验合作者将测试、确认并提出所需的改进建议。这个项目也有很强的教育成分，因为一群学生和博士后学者被支持在这个开创性的研究中获得实践经验。Nitzan教授的研究侧重于理论和计算研究。研究了电子和热流所反映的分子系统和界面中电子和热传递之间的相互作用。研究了电流噪声和电子跳变引起的换热问题。团队还描述了系统结构与其振动热传递行为之间的关系；具体来说，评估非调和性、化学取代、无序、模式定位和途径干扰在分子系统振动能量传递中的作用。他们研究通过外部驱动控制热传递过程的方法。最后，Nitzan教授和他的团队正在研究驱动对开放分子纳米系统的热力学影响，该系统正在经历内部电子和振动状态之间的能量和粒子交换，以及由于与外部浴池耦合而产生的松弛，以便开发一个通用的热力学框架来描述分子纳米系统中的能量转换过程，该系统可以作为分子机器运行。该奖项反映了美国国家科学基金会的法定使命，并通过使用基金会的知识价值和更广泛的影响审查标准进行评估，被认为值得支持。

Professor Abraham Nitzan of the University of Pennsylvania is supported by an award from the Chemical Theory, Models and Computational Methods program in the Division of Chemistry to investigate charge and energy transfer and conversion at the molecular scale. Nanotechnology offers the potential for new, miniature, and powerful devices. However, devices operating on such small scales don’t behave the same way as traditional, more familiar electronics. Nanoelectronics are governed by quantum mechanics. Quantum mechanics is the part of science that considers with the behavior of matter and light on the atomic and subatomic scale as opposed to classical mechanics, which deals with the macroscopic scale. Professor Nitzan’s research group is exploring the theory needed to predict the function and operation of tiny electronic devices and nano-electromechanical engines. To complement the developed models and predictions, experimental collaborators will test, confirm, and suggest needed refinements. This project has a strong educational component also, as a group of students and postdoctoral scholars is supported to gain hands-on experience in this groundbreaking research.Professor Nitzan’s research focuses on the theoretical and computational studies. The efforts examine the interplay between electron and heat transfer in molecular systems and interfaces as reflected by electron and heat currents. Electronic current noise and electron hopping induced heat transfer is being studied. Team also characterizes the relationship between system structure and its vibrational heat transport behavior; specifically, to assess the role played by anharmonicity, chemical substitutions, disorder, mode localization and pathway interference in vibrational energy transport in molecular systems. They examine ways to control heat transport processes by external driving. Finally, Professor Nitzan and his group are investigating the thermodynamic implications of driving imposed on an open molecular nano-system, which is undergoing energy and particle exchange between internal electronic and vibrational states as well as relaxation due to coupling to external baths, in order to develop a general thermodynamic framework for describing energy conversion processes in molecular nanosystems that can operate as molecular machines.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.