Modeling Energy Dynamics and Thermal Transport in Molecules

在化学系化学理论、模型和计算方法项目的支持下，里诺内华达州大学的大卫莱特纳教授正在开发计算方法，以研究通过分子的热流及其对促进金属纳米颗粒化学反应的影响。 金属纳米颗粒可以使用光远程加热，并且多余的热量反过来可以促进化学反应，涉及附着在其表面或以其他方式靠近金属纳米颗粒的分子。将要研究的反应包括通过结合较小的分子形成较大的分子，以及当附着纳米颗粒时，涉及蛋白质（细胞的分子机器）的反应速率的增强。将进行的研究涉及材料化学和生物物理化学，这两个领域的伟大和扩大的机会，研究生和本科生谁将参与，与应用纳米技术和医学。在这个项目中，Leitner小组将开发计算方法来研究溶液中附着在等离子体纳米颗粒上的分子的热传输。该方法将被应用到模型振动人口动力学和方法的稳态热传输的分子附着在金属纳米粒子在凝聚相环境。从应用中获得的信息将有助于解释等离子体纳米粒子催化化学反应的机制。将开发其他方法来识别生物分子复合物中的能量传输途径，其中一些可以通过放置在生物分子复合物附近的金属纳米颗粒来激活，以增强酶催化。为这一项目开发的计算机程序将得到更广泛的使用。Leitner博士将继续努力，通过组织会议促进与拟议工作相关领域的研究人员之间的互动，并在里诺的内华达州大学发展不同学科研究人员之间的互动，该奖项反映了NSF的法定使命，并被认为值得通过使用基金会的知识产权进行评估来支持。优点和更广泛的影响审查标准。

With support from the Chemical Theory, Models and Computational Methods program in the Division of Chemistry, Professor David Leitner of the University of Nevada, Reno is developing computational methods to study heat flow through molecules and its impact on facilitating chemical reactions on metallic nanoparticles. Metal nanoparticles can be heated remotely using light, and the excess heat can in turn facilitate chemical reactions involving molecules that are attached to their surfaces or are otherwise near the metal nanoparticles. The reactions that will be studied include formation of larger molecules by combining smaller ones, as well as enhancement of reactions rates involving proteins, the molecular machines of the cell, when a nanoparticle is attached. The research that will be carried out involves materials chemistry and biophysical chemistry, both areas of great and expanding opportunity for the graduate and undergraduate students who will participate, with applications to nanotechnology and medicine. In this project, the Leitner group will develop computational methods to study thermal transport in molecules attached to plasmonic nanoparticles in solution. The methods will be applied to model vibrational population dynamics and the approach to steady state thermal transport in molecules attached to metal nanoparticles in condensed phase environments. The information gained from the applications will help explain mechanisms by which plasmonic nanoparticles catalyze chemical reactions. Other approaches will be developed to identify pathways for energy transport in biomolecular complexes, some of which could be activated by metal nanoparticles placed near the biomolecular complex to enhance enzyme catalysis. Computer programs developed for this project will be made available for wider use. Dr. Leitner will continue efforts to promote interactions between researchers in fields related to those of the proposed work by organizing meetings, and to develop interactions between researchers in different disciplines at the University of Nevada, Reno, serving as Director of the university’s Center for Advanced Studies.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.