Collaborative Research: Modeling & Model Systems for Adsorbate Behavior in Lateral Confinement

合作研究：建模

• 批准号: 1305892
• 负责人: Theodore Einstein
• 金额: $ 25万
• 依托单位: University of Maryland, College Park
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2013
• 资助国家: 美国
• 起止时间: 2013-09-01 至 2019-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1305892&HistoricalAwards=false
• 关键词: Collaborative; Research; Modeling; & Model

In this project, funded by the Macromolecular, Supramolecular and Nanochemistry Program of theChemistry Division, Prof. Theodore L. Einstein of University of Maryland and Prof. Ludwig Bartels ofthe University of California, Riverside, and their students will use a combination of scanning tunnelingmicroscopy and methods of statistical mechanics, especially Monte Carlo simulations and lattice-gasmodeling, to understand the formation of large regular self-organized networks of acene-relatedmolecules on substrates with prominent metallic surface states and the role of the resulting nanoscalepores in providing boundaries that modify the arrangements and reactions of small adsorbates like COtherein. With international collaborators they will test theories of modification (from large surfaces) keyreaction rates because of altered entropy of mixing in the confined pores and will study the relation of thesuperstructure to the surface state on the close-packed face of the copper substrate and investigate thecorrections to a simple picture of dot-induced pore formation. They will also take advantage of research intwo dimensional (2D) materials dominated by electronic states with many similarities to metallic surfacestates.This project will provide state of the art modeling and/or laboratory experiences for graduate andundergraduate students who will be learning the techniques of scanning probe microscopy andcomplementary Monte Carlo simulations and calculations of correlation functions, as well as ab initioelectronic structure calculations to help parameterize the statistical mechanical studies. The projectconsists of an exploration of the formation of regular porous superstructures by organic molecules onsubstrates with slowly decaying 2D electronic states. The validation of the novel explanation of porestabilization by 2D quantum-dot-like states will be pursued. The impact of such states on the distributionof small adsorbates (especially carbon monoxide) within the pore will be scrutinized. Calculations ofassociated parameters will require use of the latest advances in incorporating van der Waals interactionsinto density functional theory computations. Through leadership by a theorist experienced in statisticalphysics, this project will foster systematic perspective, deeper understanding and faster testing of resultsfor phase and pattern formation and predictions promising alternative substrates and adsorbates. Theproposed work is expected to have impact on industrial methodologies and society at large by providingaccess to large arrays of identical nanoscale cells in which one can do the experimental equivalent ofparallel computation. Control of such structures will allow tuning of cell sizes to select for favorableconfigurations and enhance particular reactions, as well as to explore natural fluctuations. The work willalso provide opportunities for educational and outreach activities with proven broad national,international and societal impact.

在这个项目中，由马里兰州大学的大分子，超分子和纳米化学计划资助，马里兰大学的西奥多·爱因斯坦教授和加利福尼亚大学，河滨大学的路德维希·巴特尔斯教授，他们的学生将使用扫描型tunneling tunneling tunnelingmicicicropopy and Montecrips of Montecrips of Montecriaster-simister-simister-simist，尤其是MONTEINCE-GRATE MONTECRIAND MONTECRISTINCL和MONTECTION MONTECRIANS，特别是要了解在具有突出金属表面状态的底物上形成大型的定期自组织的网络，以及所得纳米级ep虫在提供界限中的作用，从而改变了修改像cotherein这样的小崇拜者的布置和反应。通过国际合作者，他们将由于被关闭毛孔中混合的熵的改变（从大表面）进行修改理论（来自大表面），并将研究铜底物密切包装的面孔上的theuperstructure与表面状态的关系，并研究了对点诱导的孔形成的简单图片。 They will also take advantage of research intwo dimensional (2D) materials dominated by electronic states with many similarities to metallic surfacestates.This project will provide state of the art modeling and/or laboratory experiences for graduate andundergraduate students who will be learning the techniques of scanning probe microscopy andcomplementary Monte Carlo simulations and calculations of correlation functions, as well as ab initioelectronic structure calculations to help参数化统计机械研究。探索有机分子的探索定期多孔上层建筑的项目范围，具有缓慢衰减的2D电子状态。将追求对2D量子点样状态对新颖的孔疗法的验证。这种状态对孔内小型吸附物（尤其是一氧化碳）的分布的影响将受到审查。相关参数的计算将需要使用最新进展，以结合Van der Waals Interactionso Intervionsinto密度功能理论计算。通过在统计生理学方面经验丰富的理论家的领导，该项目将促进系统的观点，更深入的了解和更快地测试结果阶段和模式形成以及预测有希望的替代底物和吸附物。预计，预计通过为大量相同的纳米级细胞提供了Access，可以对工业方法论和整个社会产生影响，在这些纳米级细胞中可以进行实验性的等效计算。对此类结构的控制将使细胞大小调整以选择forableconfiguration并增强特定反应，并探索自然波动。 Willoalso的工作为教育和外展活动提供了机会，并具有广泛的国家，国际和社会影响。