Support for the UK Car-Parrinello Consortium

支持英国汽车-Parrinello 联盟

• 批准号: EP/F037457/1
• 负责人: Carla Molteni
• 金额: $ 1.02万
• 依托单位: King's College London
• 依托单位国家: 英国
• 项目类别: Research Grant
• 财政年份: 2008
• 资助国家: 英国
• 起止时间: 2008 至 无数据
• 项目状态: 已结题
• 来源: https://gtr.ukri.org/projects?ref=EP%2FF037457%2F1
• 关键词: Support; UK; Car; Parrinello; Consortium

Many technological advances in modern day life are dependent upon the development of new materials or better control and understanding of existing materials. Understanding the detailed properties of materials has therefore never been more important. The development of high quality computer simulation techniques has played an increasing significant role in this endeavour over recent years. The UK has been at the forefront of this new wave, and the UKCP consortium has played an important part, in both developing computer codes and algorithms, and exploiting these new advances to increase our understanding of many industrially relevant materials and processes.The research described in this proposal will make significant impacts on many areas of future technology, such as the development of new materials for hydrogen storage which will be necessary for zero-pollution cars in the future, the development of new materials for alternative computer memory technologies, and the development of new carbon-based nano-sized electronic components that could replace silicon altogether.Other parts of this proposal seek to develop new algorithms and theoretical improvements that will increase our simulation abilities, either by increasing the accuracy and reliability of calculations, or by enabling us to simulate bigger systems for longer. These will enable the next generation of simulations and further widen our computational horizons.The research proposed does not easily fit into any of the traditional categories of 'physics' or 'chemistry' etc. Instead, the UKCP is a multi-disciplinary consortium using a common theoretical foundation to advance many different areas of materials-based science.

现代生活中的许多技术进步都依赖于新材料的开发或对现有材料更好的控制和理解。因此，了解材料的详细特性变得前所未有的重要。近年来，高质量计算机模拟技术的发展在这一努力中发挥了越来越重要的作用。英国一直处于这一新浪潮的前沿，UKCP 联盟在开发计算机代码和算法以及利用这些新进展来增进我们对许多工业相关材料和工艺的理解方面发挥了重要作用。研究描述该提案将对未来技术的许多领域产生重大影响，例如未来零污染汽车所必需的储氢新材料的开发、替代计算机存储技术的新材料的开发以及新型碳基纳米电子元件的开发该提案的其他部分寻求开发新的算法和理论改进，以提高我们的模拟能力，要么提高计算的准确性和可靠性，要么使我们能够更长时间地模拟更大的系统。这些将使下一代模拟成为可能，并进一步拓宽我们的计算视野。所提出的研究并不容易符合“物理”或“化学”等任何传统类别。相反，UKCP 是一个多学科联盟，使用推进基于材料的科学的许多不同领域的共同理论基础。

项目成果

Unravelling the Roles of Size, Ligands, and Pressure in the Piezochromic Properties of CdS Nanocrystals.

揭示尺寸、配体和压力在 CdS 纳米晶体压致变色特性中的作用。

• DOI: 10.1021/acs.nanolett.6b04461
• 发表时间: 2017-01-27
• 期刊: Nano letters
• 影响因子: 10.8
• 作者: N. Corsini;N. Hine;P. Haynes;C. Molteni
• 通讯作者: C. Molteni

A computational exploration of the interactions of the green tea polyphenol (-)-Epigallocatechin 3-Gallate with cardiac muscle troponin C.

绿茶多酚 (-)-表没食子儿茶素 3-没食子酸酯与心肌肌钙蛋白 C 相互作用的计算探索。

• DOI: http://dx.10.1371/journal.pone.0070556
• 发表时间: 2013
• 期刊: PloS one
• 影响因子: 3.7
• 作者: Botten D

Simulations of nanocrystals under pressure: combining electronic enthalpy and linear-scaling density-functional theory.

压力下纳米晶体的模拟：结合电子焓和线性尺度密度泛函理论。

• DOI: http://dx.10.1063/1.4819132
• 发表时间: 2013
• 期刊: The Journal of chemical physics
• 作者: Corsini NR

Insights into the binding of GABA to the insect RDL receptor from atomistic simulations: a comparison of models.

通过原子模拟深入了解 GABA 与昆虫 RDL 受体的结合：模型比较。

• DOI: http://dx.10.1007/s10822-013-9704-0
• 发表时间: 2014
• 期刊: Journal of computer-aided molecular design
• 影响因子: 3.5
• 作者: Comitani F

Rapid desensitization of the rat a7 nAChR is facilitated by the presence of a proline residue in the outer ß-sheet.

外层β片中脯氨酸残基的存在促进了大鼠a7 nAChR的快速脱敏。

• DOI: http://dx.10.1113/jphysiol.2010.195495
• 发表时间: 2010
• 期刊: The Journal of physiology
• 作者: McCormack TJ