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

职业：揭示半导体、金属和分子纳米颗粒成核和生长过程中热力学和动力学之间的相互作用

• 批准号: 1052808
• 负责人: Jerome Delhommelle
• 金额: $ 42.5万
• 依托单位: University of North Dakota Main Campus
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2011
• 资助国家: 美国
• 起止时间: 2011-06-15 至 2017-05-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1052808&HistoricalAwards=false
• 关键词: CAREER; Unraveling; interplay; between; thermodynamics

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.

技术总结这一职业奖项支持旨在控制纳米材料性能的计算研究和教育，以更充分地开发这些材料的应用潜力。虽然已经开发出了成功的合成策略，但对纳米材料形成的分子机制仍缺乏完整的了解。PI将使用分子模拟来研究这些机制。PI将集中在代表常见合成方法的例子上，包括从溶液中合成半导体和金属纳米颗粒，以及通过气-液-固机制合成纳米线。还将研究通过非光化学激光诱导成核形成分子纳米颗粒。PI旨在提出一个通用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，解开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。PI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，内容是“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，这门课程被设想为科学计算博士项目的基石。在本科生层面，PI将领导化学和物理之间的联合努力，开发一个新的学位，强调纳米科学，并为学生在21世纪以纳米技术为基础的职业中日益增长的科学机会做好准备。圆周率将有助于开机！外展计划，目标是来自保留地和上中西部农村学区的5-8年级学生。国际和平协会将组织一个为期3天的夏令营，并纳入基于计算机的学习经验，以说明与可持续能源有关的化学现象。国际和平协会将参与的活动将扩大代表不足的群体的参与，特别是美洲原住民。非技术总结这个职业奖项支持旨在了解纳米材料如何形成和生长的计算研究和教育，并着眼于制定控制这一过程的策略。介于原子和块状物质之间的纳米材料通常表现出独特的性质。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开发。PI将使用计算机模拟来促进对纳米材料“种子”产生的分子机制的理解，以及它们如何随着原子的特定排列而长大以达到其大小和形状。这项研究旨在确定各种纳米材料的形成途径，并可能导致改进合成这些材料的方法的新策略。在了解材料形成机理方面的进展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，如制药公司，PI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，内容是“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，这门课程被设想为科学计算博士项目的基石。在本科生层面，PI将领导化学和物理之间的联合努力，开发一个新的学位，强调纳米科学，并为学生在21世纪以纳米技术为基础的职业中日益增长的科学机会做好准备。圆周率将有助于开机！外展计划，目标是来自保留地和上中西部农村学区的5-8年级学生。国际和平协会将组织一个为期3天的夏令营，并纳入基于计算机的学习经验，以说明与可持续能源有关的化学现象。国际和平协会将参与的活动将扩大代表不足的群体的参与，特别是美洲原住民。该奖项支持的活动将有助于扩大代表不足的群体的参与，特别是美洲原住民。