CAREER: Unraveling the interplay between thermodynamics and kinetics during the nucleation and growth of semiconductor, metal and molecular nanoparticles

本职业奖支持旨在控制纳米材料特性的计算研究和教育，以更充分地利用这些材料的应用潜力。虽然成功的合成策略已经开发出来，但对纳米材料形成的分子机制的完整理解仍然是难以捉摸的。PI将使用分子模拟来研究这些机制。该项目将重点关注具有代表性的常见合成方法，包括从溶液中合成半导体和金属纳米粒子，以及通过蒸汽-液-固机制合成纳米线。通过非光化学激光诱导成核的分子纳米粒子的形成也将被研究。该项目旨在提出一个通用的框架来模拟纳米材料的形成，并深入了解纳米材料形成的分子机制。将设计新的模拟方法来确定关键的热力学性质，揭示动力学和热力学之间的相互作用，并使成核和生长的途径合理化。该项目将以他的计算研究为基础，设计一门跨学科的研究生水平课程“分子建模与模拟”。通过连接核心计算机科学课程和传统科学课程，本课程被设想为科学计算博士课程的基石。在本科阶段，PI将领导化学和物理之间的联合努力，开发一个强调纳米科学的新学位，并为学生在21世纪纳米技术支持的职业生涯中不断增长的科学机会做好准备。PI将为Power ON做出贡献！外展计划，目标是来自保留地和中西部北部农村学区的5至8年级学生。PI将组织一个为期三天的夏令营，并结合计算机学习经验，说明与可持续能源有关的化学现象。PI将参与各种活动，扩大代表性不足的群体，特别是印第安人的参与。该职业奖支持旨在理解纳米级材料如何形成和生长的计算研究和教育，并着眼于开发控制该过程的策略。纳米材料介于原子尺寸和大块物质尺寸之间，通常表现出独特的性能。近年来，这些技术在纳米科学和纳米技术中得到了越来越多的利用。PI将使用计算机模拟来推进对分子机制的理解，这些机制是纳米材料“种子”产生的基础，以及它们是如何通过特定的原子排列来实现其大小和形状的。本研究旨在确定各种纳米材料的形成途径，并可能为改进这些材料的合成方法提供新的策略。对材料形成机制的理解的进步可能会对纳米技术行业产生潜在的变革，更广泛地说，对于结晶是关键单元操作的行业，例如制药公司，PI将在他的计算研究基础上设计一个跨学科的研究生水平课程“分子建模和模拟”。通过连接核心计算机科学课程和传统科学课程，本课程被设想为科学计算博士课程的基石。在本科阶段，PI将领导化学和物理之间的联合努力，开发一个强调纳米科学的新学位，并为学生在21世纪纳米技术支持的职业生涯中不断增长的科学机会做好准备。PI将为Power ON做出贡献！外展计划，目标是来自保留地和中西部北部农村学区的5至8年级学生。PI将组织一个为期三天的夏令营，并结合计算机学习经验，说明与可持续能源有关的化学现象。PI将参与各种活动，扩大代表性不足的群体，特别是印第安人的参与。该奖项支持的活动将有助于扩大代表性不足的群体，特别是印第安人的参与。

TECHNICAL SUMMARYThis CAREER award supports computational research and education aimed at controlling the properties of nanomaterials to more fully exploit the potential of these materials for applications. While successful synthetic strategies have been developed, a complete understanding of the molecular mechanisms underlying the formation of nanomaterials has remained elusive.The PI will use molecular simulations to study these mechanisms. The PI will focus on examples representative of common synthetic methods, including the synthesis of semiconductor and metal nanoparticles from solutions and of nanowires through a Vapor-Liquid-Solid mechanism. The formation of nanoparticles of molecules through nonphotochemical laser-induced nucleation will also be investigated. The PI aims to propose a general framework to model the formation of nanomaterials, and to gain insight into the molecular mechanisms underlying the formation of nanomaterials. New simulation methods will be devised to determine key thermodynamic properties, unravel the interplay between kinetics and thermodynamics and rationalize the pathway to nucleation and growth. The PI will build on his computational research to design an interdisciplinary graduate level course on "Molecular Modeling and Simulations". By bridging core computer science courses and traditional science courses, this course is envisioned to be a cornerstone for the PhD program in Scientific Computing. At the undergraduate level, the PI will lead a joint effort between Chemistry and Physics to develop a new degree that will emphasize nanoscience and prepare students for growing scientific opportunities in the nanotechnology-enabled careers of the 21st century. The PI will contribute to the Power ON! outreach program, aimed at 5th-8th graders from reservation-based and rural Upper Midwest school districts. The PI will organize a 3-day summer camp and incorporate a computer-based learning experience to illustrate chemical phenomena related to sustainable energy. The PI will engage in activities that will broaden the participation of underrepresented groups, especially Native Americans. NON-TECHNICAL SUMMARYThis CAREER award supports computational research and education aimed at understanding how nanoscale materials form and grow, with an eye to develop strategies to control the process. Intermediate between the dimensions of atoms and of bulk matter, nanoscale materials often exhibit unique properties. These are being increasingly exploited in recent years in nanoscience and nanotechnology. The PI will use computer simulation to advance understanding of the molecular mechanisms that underlie the creation of the "seeds" of nanoscale materials and how they grow to achieve their size and shape with the specific arrangement of atoms. This research aims to determine the pathway of formation of a variety of nanomaterials and may lead to new strategies for improving methods to synthesize these materials.Advances in the understanding of the mechanisms of formation of materials could be potentially transformative for the nanotechnology industry, and, more generally, for industries in which crystallization is a key unit operation such as e.g. for pharmaceutical companiesThe PI will build on his computational research to design an interdisciplinary graduate level course on "Molecular Modeling and Simulations". By bridging core computer science courses and traditional science courses, this course is envisioned to be a cornerstone for the PhD program in Scientific Computing. At the undergraduate level, the PI will lead a joint effort between Chemistry and Physics to develop a new degree that will emphasize nanoscience and prepare students for growing scientific opportunities in the nanotechnology-enabled careers of the 21st century. The PI will contribute to the Power ON! outreach program, aimed at 5th-8th graders from reservation-based and rural Upper Midwest school districts. The PI will organize a 3-day summer camp and incorporate a computer-based learning experience to illustrate chemical phenomena related to sustainable energy. The PI will engage in activities that will broaden the participation of underrepresented groups, especially Native Americans. This award supports activities that will help broaden the participation of underrepresented groups, especially Native Americans.