NIRT: Multiscale Simulation of the Synthesis, Assembly and Properties of Nanostructured Organic/Inorganic Hybrid Material

NIRT:纳米结构有机/无机杂化材料的合成、组装和性能的多尺度模拟

基本信息

  • 批准号:
    0313925
  • 负责人:
  • 金额:
    --
  • 依托单位:
  • 依托单位国家:
    美国
  • 项目类别:
    Continuing Grant
  • 财政年份:
    2002
  • 资助国家:
    美国
  • 起止时间:
    2002-10-01 至 2007-07-31
  • 项目状态:
    已结题

项目摘要

This proposal was submitted in response to the solicitation "Nanoscale Science and Engineering" (NSF-00-119). The resulting grant is co-funded by the Divisions of Materials Research and Chemical and Thermal Systems. The proposed research will be carried out at the Universities of Tennessee, Michigan and Virginia. Also participating are NIST, Hybrid Plastics and Tal Materials.Polyhedral oilgomeric silsesquioxane (POSS) molecules are unique nanometer-sized structures. POSS molecules have a polyhedral core which can be multifunctional and serve as platforms that can be synthetically modified to contain groups for polymerization, adhesion, light sensitization, binding catalyst species, and improved solubility. The ability to independently functionalize each corner of a POSS cube with different organic or inorganic groups confers a nearly infinite array of possible hybrid nanostructures made of assemblies of POSS molecules. Depending on the functionalization of the POSS cages, the resulting systems can be solid or liquid, or on crosslinking turned into a network. They are a truly nanostructured building block, which, through self-and guided-assembly, can be transformed into a remarkable array of products, and due to recent breakthroughs in rapid synthesis technology, are only just now becoming available to industry on a commercial scale.While much is known experimentally about the chemical synthesis of POSS systems, very little theoretical understanding exists at the molecular level or beyond. In particular, the way in which individual POSS molecules can be assembled and manipulated at the nanoscale to form meso-and macro-scale systems has not been studied. In this grant a multiscale computational framework will be developed to simulate the synthesis and self-and guided-assembly of POSS systems.In order to address POSS systems at many levels, beginning at the quantum mechanical through to the mesoscale and macroscopic, the principal investigators (PI's) have the requisite expertise ranging from electronic structure calculations to molecular simulation. This expertise will be applied to three initial problems: (1) structure of cross-linked POSS networks; (2) nanostructured phase prediction; and, (3) templated nanostructured thin films. Feasible multiscale modeling routes to describing these systems have been developed, based on the expertise and codes available among the PI's. Modifications will be made as the modeling effort evolves. The simulation codes developed will be in the public domain, documented in user manuals and technical reports, and distributed to the user community. These techniques will enable the prediction, essentially from first principles, of the physical and structural properties of hybrid inorganic/organic nanostructured systems. %%%***
该提案是应“纳米科学与工程”(NSF-00-119)的要求提交的。 由此产生的赠款是由材料研究和化学和热系统的部门共同资助。 拟议的研究将在田纳西大学、密歇根大学和弗吉尼亚大学进行。 多面体油聚倍半硅氧烷(POSS)分子是一种独特的纳米结构。 POSS分子具有多面体核,其可以是多官能的并且充当可以被合成改性以含有用于聚合、粘附、光敏化、结合催化剂物质和改善的溶解度的基团的平台。 用不同的有机或无机基团独立地官能化POSS立方体的每个角的能力赋予了由POSS分子组装体制成的几乎无限阵列的可能的混合纳米结构。 根据POSS笼的官能化,所得系统可以是固体或液体,或者在交联后变成网络。 它们是一个真正的纳米结构的建筑块,通过自我和引导组装,可以转化为一个显着的产品阵列,并由于最近在快速合成技术的突破,只是现在才成为可用于工业上的商业规模。虽然很多是已知的实验关于POSS系统的化学合成,很少有理论上的理解存在于分子水平或超越。 特别是,单个POSS分子可以在纳米级组装和操纵以形成中尺度和宏观尺度系统的方式尚未研究。 在这项资助中,将开发一个多尺度计算框架来模拟POSS系统的合成和自组装和引导组装。为了在多个层次上解决POSS系统,从量子力学开始到介观和宏观,主要研究人员(PI)具有从电子结构计算到分子模拟的必要专业知识。 这些专业知识将应用于三个初始问题:(1)交联POSS网络的结构;(2)纳米结构相预测;(3)模板纳米结构薄膜。 可行的多尺度建模路线来描述这些系统已经开发,基于专业知识和代码之间的PI的。 随着建模工作的发展,将进行修改。 开发的模拟代码将在公共领域,记录在用户手册和技术报告中,并分发给用户社区。 这些技术将使预测,基本上从第一原理,混合无机/有机纳米结构系统的物理和结构特性。%%%***

项目成果

期刊论文数量(0)
专著数量(0)
科研奖励数量(0)
会议论文数量(0)
专利数量(0)

数据更新时间:{{ journalArticles.updateTime }}

{{ item.title }}
{{ item.translation_title }}
  • DOI:
    {{ item.doi }}
  • 发表时间:
    {{ item.publish_year }}
  • 期刊:
  • 影响因子:
    {{ item.factor }}
  • 作者:
    {{ item.authors }}
  • 通讯作者:
    {{ item.author }}

数据更新时间:{{ journalArticles.updateTime }}

{{ item.title }}
  • 作者:
    {{ item.author }}

数据更新时间:{{ monograph.updateTime }}

{{ item.title }}
  • 作者:
    {{ item.author }}

数据更新时间:{{ sciAawards.updateTime }}

{{ item.title }}
  • 作者:
    {{ item.author }}

数据更新时间:{{ conferencePapers.updateTime }}

{{ item.title }}
  • 作者:
    {{ item.author }}

数据更新时间:{{ patent.updateTime }}

Peter Cummings其他文献

Patient Satisfaction Remains High from 3 - 6 Months After Lvad Implant: Findings from Mcs A-qol
  • DOI:
    10.1016/j.cardfail.2020.09.377
  • 发表时间:
    2020-10-01
  • 期刊:
  • 影响因子:
  • 作者:
    Kathleen L. Grady;Katy Wortman;Peter Cummings;Sarah Buono;Joann Lindenfeld;Jeffrey Teuteberg;Jonathan Rich;David Cella;Clyde Yancy;Doc Pham;Colleen McILvennan;Larry A. Allen;Michael Kiernan;David Beiser;Catherine Murks;Christopher Lee;Quinn Denfeld;Liviu Klein;Carrie Eshelbrenner;James Long
  • 通讯作者:
    James Long
Does owning a firearm increase or decrease the risk of death?
拥有枪支会增加还是减少死亡风险?
  • DOI:
    10.1001/jama.280.5.471
  • 发表时间:
    1998
  • 期刊:
  • 影响因子:
    0
  • 作者:
    Peter Cummings;T. Koepsell
  • 通讯作者:
    T. Koepsell
Cervical spine injuries among submersion victims.
淹没受害者的颈椎受伤。
  • DOI:
  • 发表时间:
    2001
  • 期刊:
  • 影响因子:
    0
  • 作者:
    R. Scott Watson;Peter Cummings;Linda Quan;Susan Bratton;Noel S. Weiss
  • 通讯作者:
    Noel S. Weiss
Personalized Mobile Health-Enhanced Cognitive Behavioral Intervention for Maternal Distress: Examining the Moderating Role of Adverse Childhood Experiences
针对孕产妇痛苦的个性化移动健康增强认知行为干预:检验不良童年经历的调节作用
  • DOI:
    10.7812/tpp/23.094
  • 发表时间:
    2024
  • 期刊:
  • 影响因子:
    0
  • 作者:
    PhD Mft Ellen Goldstein;PhD Jillian S Merrick;Renee C Edwards;PhD Yudong Zhang;Mph Brianna Sinche;MA Julia Raven;BS Stephanie Krislov;MS Daniela Robledo;PhD Roger L Brown;P. M. Judith T Moskowitz;PhD Darius Tandon;Lauren S. Wakschlag;Brown Jillian S Goldstein;PhD Renee C Merrick;PhD Yudong Edwards;S. D. Zhang PhD;PhD Lauren S Tandon;PhD Wakschlag;Elizabeth Norton;Nabil Alshurafa;Bill Grobman;Leena Mitthal;Erin Ward;Gina Giase;A. Petitclerc;Peter Cummings;Aditi Rangarajan;John Rogers
  • 通讯作者:
    John Rogers
Methodological challenges in injury epidemiology and injury prevention research.
伤害流行病学和伤害预防研究的方法学挑战。
  • DOI:
    10.1146/annurev.pu.16.050195.002121
  • 发表时间:
    1995
  • 期刊:
  • 影响因子:
    20.8
  • 作者:
    Peter Cummings;T. Koepsell;Beth A. Mueller
  • 通讯作者:
    Beth A. Mueller

Peter Cummings的其他文献

{{ item.title }}
{{ item.translation_title }}
  • DOI:
    {{ item.doi }}
  • 发表时间:
    {{ item.publish_year }}
  • 期刊:
  • 影响因子:
    {{ item.factor }}
  • 作者:
    {{ item.authors }}
  • 通讯作者:
    {{ item.author }}

{{ truncateString('Peter Cummings', 18)}}的其他基金

Collaborative Research: NSCI Framework: Software for Building a Community-Based Molecular Modeling Capability Around the Molecular Simulation Design Framework (MoSDeF)
合作研究:NSCI 框架:围绕分子模拟设计框架 (MoSDeF) 构建基于社区的分子建模能力的软件
  • 批准号:
    1835874
  • 财政年份:
    2018
  • 资助金额:
    --
  • 项目类别:
    Standard Grant
Collaborative Research: SI2-SSI: Development of an Integrated Molecular Design Environment for Lubrication Systems (iMoDELS)
合作研究:SI2-SSI:润滑系统集成分子设计环境的开发 (iMoDELS)
  • 批准号:
    1047828
  • 财政年份:
    2011
  • 资助金额:
    --
  • 项目类别:
    Continuing Grant
Collaborative Research: CDI-Type II: Cyber-Enabled Design of Functional Nanomaterials
合作研究:CDI-Type II:功能纳米材料的网络设计
  • 批准号:
    1028374
  • 财政年份:
    2010
  • 资助金额:
    --
  • 项目类别:
    Standard Grant
Collaborative Research: Cyberinfrastructure for Phase-Space Mapping -- Free Energies, Phase Equilibria and Transition Paths
合作研究:相空间映射的网络基础设施——自由能、相平衡和过渡路径
  • 批准号:
    0626259
  • 财政年份:
    2006
  • 资助金额:
    --
  • 项目类别:
    Continuing Grant
NER: Multi-timescale Molecular Simulation of Fluidity of Ultrathin Nanoconfined Aqueous Systems
NER:超薄纳米限制水系统流动性的多时间尺度分子模拟
  • 批准号:
    0404125
  • 财政年份:
    2004
  • 资助金额:
    --
  • 项目类别:
    Standard Grant
Collaborative Research: NIRT: Surface Reactivity of Nanocrystalline Oxides and Oxyhydroxides: Implications for Processes in the Environment
合作研究:NIRT:纳米晶体氧化物和羟基氧化物的表面反应性:对环境过程的影响
  • 批准号:
    0308539
  • 财政年份:
    2002
  • 资助金额:
    --
  • 项目类别:
    Continuing Grant
NIRT: Multiscale Simulation of the Synthesis, Assembly and Properties of Nanostructured Organic/Inorganic Hybrid Material
NIRT:纳米结构有机/无机杂化材料的合成、组装和性能的多尺度模拟
  • 批准号:
    0103399
  • 财政年份:
    2001
  • 资助金额:
    --
  • 项目类别:
    Continuing Grant
Collaborative Research: NIRT: Surface Reactivity of Nanocrystalline Oxides and Oxyhydroxides: Implications for Processes in the Environment
合作研究:NIRT:纳米晶体氧化物和羟基氧化物的表面反应性:对环境过程的影响
  • 批准号:
    0124036
  • 财政年份:
    2001
  • 资助金额:
    --
  • 项目类别:
    Continuing Grant
Nanotechnology with Emphasis on Tribology: A Combined Experimental and Simulation Study
以摩擦学为重点的纳米技术:实验与模拟相结合的研究
  • 批准号:
    9871919
  • 财政年份:
    1998
  • 资助金额:
    --
  • 项目类别:
    Standard Grant
Support for Workshop on Future Directions in Molecular Modeling and Simulation: Fundamentals and Applications, to be held in Arlington, VA, November 1997
支持分子建模和模拟未来方向研讨会:基础和应用,将于 1997 年 11 月在弗吉尼亚州阿灵顿举行
  • 批准号:
    9801293
  • 财政年份:
    1997
  • 资助金额:
    --
  • 项目类别:
    Standard Grant

相似海外基金

A Semi-Analytical, Heterogeneous Multiscale Method for Simulation of Inverter-Dense Power Grids
一种用于逆变器密集电网仿真的半解析异构多尺度方法
  • 批准号:
    2329924
  • 财政年份:
    2024
  • 资助金额:
    --
  • 项目类别:
    Standard Grant
CDS&E: Multiscale Data Intensive Simulation and Modeling of Microemulsion Boiling: A New Paradigm for Boiling Enhancement
CDS
  • 批准号:
    2347627
  • 财政年份:
    2024
  • 资助金额:
    --
  • 项目类别:
    Standard Grant
Collaborative Research: Multiscale Analysis and Simulation of Biofilm Mechanics
合作研究:生物膜力学的多尺度分析与模拟
  • 批准号:
    2313746
  • 财政年份:
    2023
  • 资助金额:
    --
  • 项目类别:
    Continuing Grant
CAREER: Multiscale Simulation and Machine Learning for Smart Polymer Design
职业:智能聚合物设计的多尺度仿真和机器学习
  • 批准号:
    2237470
  • 财政年份:
    2023
  • 资助金额:
    --
  • 项目类别:
    Continuing Grant
Development of multiscale simulation method for nano-polycrystalline thermoelectric materials
纳米多晶热电材料多尺度模拟方法的发展
  • 批准号:
    23KJ0511
  • 财政年份:
    2023
  • 资助金额:
    --
  • 项目类别:
    Grant-in-Aid for JSPS Fellows
Machine learning multiscale simulation of photoconductivity in correlated oxides
相关氧化物光电导性的机器学习多尺度模拟
  • 批准号:
    2887639
  • 财政年份:
    2023
  • 资助金额:
    --
  • 项目类别:
    Studentship
Multiscale Simulation of Polymer Degradation: From Molecular Dynamics to Macroscopic Properties
聚合物降解的多尺度模拟:从分子动力学到宏观性能
  • 批准号:
    22KJ1543
  • 财政年份:
    2023
  • 资助金额:
    --
  • 项目类别:
    Grant-in-Aid for JSPS Fellows
mCDR 2023: Multiscale observing system simulation experiments for iron fertilization in the Southern Ocean, Equatorial Pacific, and Northeast Pacific
mCDR 2023:南大洋、赤道太平洋和东北太平洋铁肥化多尺度观测系统模拟实验
  • 批准号:
    2333334
  • 财政年份:
    2023
  • 资助金额:
    --
  • 项目类别:
    Standard Grant
Multiscale Simulation of HIV-1 Virion Release and Maturation
HIV-1 病毒粒子释放和成熟的多尺度模拟
  • 批准号:
    10750700
  • 财政年份:
    2023
  • 资助金额:
    --
  • 项目类别:
Collaborative Research: Multiscale Analysis and Simulation of Biofilm Mechanics
合作研究:生物膜力学的多尺度分析与模拟
  • 批准号:
    2205007
  • 财政年份:
    2022
  • 资助金额:
    --
  • 项目类别:
    Continuing Grant
{{ showInfoDetail.title }}

作者:{{ showInfoDetail.author }}

知道了