NER: Multiscale Modeling and Simulation of the Surface Nanolayer of Molecular Crystals

NER：分子晶体表面纳米层的多尺度建模和模拟

基本信息

批准号：
0303945
负责人：
Tonglei Li
金额：
$ 9.96万
依托单位：
University of Kentucky Research Foundation
依托单位国家：
美国
项目类别：
Standard Grant
财政年份：
2003
资助国家：
美国
起止时间：
2003-08-01 至 2004-12-31
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=0303945&HistoricalAwards=false
关键词：
NER Multiscale Modeling Simulation Surface

项目摘要

AbstractProposal Title: NER: Multiscale Modeling and Simulation of the Surface Nanolayer of Molecular CrystalsProposal Number: CTS-0303945Principal Investigator: Tonglei LiInstitution: University of KentuckyThis proposal was received in response to Nanoscale Science and Engineering initiative, NSF 02-148, category NER. This study is aimed at modeling crystal morphology. Currently available methods to predict crystal morphology are unable to consider factors such as solvent composition, additives, and temperature variations; the prediction of polymorphs is even more challenging. Difficulties may be attributable to the fact that the information about surface structures is difficult to obtain, especially when a surface is submerged under another medium. As a result the importance of surface reconstruction may not be realized. The electronic structure of the nanolayer of crystal surfaces will be investigated to determine how the surface reconstruction affects crystal growth with multiscale modeling. At the atomic scale, quantum mechanics and density functional theory will be utilized to compute the surface structure when solvent and additive molecules are introduced to the surface. Based on the reconstructed surface at the molecular level, kinetic Monte Carlo will be employed to study the kinetics of individual molecular events such as surface diffusion, detachment, and adsorption. In terms of the broader impacts, this work will shed light on using the surface structure control for nanofabrication. The educational component will be the normal mentoring of graduate students.

摘要提案标题：NER：分子晶体表面纳米层的多尺度建模和模拟提案编号：CTS-0303945主要研究员：李同蕾机构：肯塔基大学该提案是为了响应纳米科学与工程计划，NSF 02-148，NER 类别而收到的。本研究旨在模拟晶体形态。目前预测晶体形貌的方法无法考虑溶剂成分、添加剂和温度变化等因素；多晶型物的预测更具挑战性。困难可能是由于难以获得有关表面结构的信息，特别是当表面浸没在另一种介质下时。结果，表面重建的重要性可能没有被认识到。将研究晶体表面纳米层的电子结构，以确定表面重构如何通过多尺度建模影响晶体生长。在原子尺度上，当溶剂和添加剂分子引入表面时，将利用量子力学和密度泛函理论来计算表面结构。基于分子水平上的重建表面，动力学蒙特卡罗将用于研究单个分子事件的动力学，例如表面扩散、脱离和吸附。就更广泛的影响而言，这项工作将为纳米制造中使用表面结构控制提供线索。教育部分将是对研究生的正常指导。