Computational methods for simulating metal nanoparticle-solvent interfaces

圣母大学的J. Daniel Gezelter获得了理论与计算化学项目的奖励，以开发和测试有效的方法来进行溶剂化金属纳米颗粒的分子动力学（MD）模拟。模拟了这些颗粒与溶液中的封盖剂和其他物质的相互作用。他的团队正在开发经验金属-溶剂相互作用势，以及非周期系统的恒压模拟算法。这项研究的最终目标是了解金属纳米颗粒如何适用于光热疗法，并提供纳米颗粒与周围溶剂之间热量传递的详细图像。所有为此授权开发的方法和代码都将以开放源代码许可发布。Gezelter博士还指导“开放科学项目”，这是一个基于网络的开源科学软件目录，突出了其他研究人员和公众可以使用的科学工具和研究代码的优秀示例。

J. Daniel Gezelter of the University of Notre Dame is supported by an award from the Theoretical and Computational Chemistry program to develop and test efficient methods for carrying out molecular dynamics (MD) simulations of solvated metal nanoparticles. These particles are simulated as they interact with capping agents and other species in solution. His group is developing empirical metal-solvent interaction potentials, as well constant-pressure simulation algorithms for non-periodic systems.The ultimate goal of the research is to understand how metallic nanoparticles can be adapted for use in photothermal therapies, and to provide a detailed picture of how heat is transferred between the nanoparticles and the surrounding solvent. All of the methods and code developed for this grant are to be released with an open source license. Dr. Gezelter also directs "The OpenScience Project", a web-based directory of open source scientific software which highlights excellent examples of scientific tools and research codes which are available to other researchers and to the public.