NETWORK on Complex Inorganic Materials: Crystal Growth, Inhibition and Dissolution - Linking Experiment and Theory

复杂无机材料网络：晶体生长、抑制和溶解 - 连接实验和理论

• 批准号: GR/S44662/02
• 负责人: Nora De Leeuw
• 金额: --
• 依托单位: University College London
• 依托单位国家: 英国
• 项目类别: Research Grant
• 财政年份: 2006
• 资助国家: 英国
• 起止时间: 2006 至 无数据
• 项目状态: 已结题
• 来源: https://gtr.ukri.org/projects?ref=GR%2FS44662%2F02
• 关键词: NETWORK; Complex; Inorganic; Materials; Crystal

The field of dissolution, growth and inhibition of inorganic solids, often containing complex molecular ionic species such as carbonates, sulphates, phosphates or nitrates, is currently one of the major areas of interest in solid state research. New opportunities are emerging in both theory and experiment that require extensive collaboration to be properly exploited. Various microscopic and spectroscopic experimental techniques are now capable of resolving surface structure at the atomic level, such as scanning tunnelling (STM) and atomic force microscopy (AFM), X-ray Absorption Fine Structure (EXAFS), X-ray Photoelectron Spectroscopy (XPS) and others, while the procurement of new high performance computing resources, such the EPSRC Teraflop facility to be available in January 2003, will afford the capability of modelling the complex large-scale processes necessary to simulate real systems. As a result, the solid state community is now making considerable progress in investigating and elucidating the fundamental processes underlying the macroscopic behaviour of these complex inorganic materials. We therefore propose to set up an interdisciplinary network encompassing both experimentalists and theoreticians, principally in the U K but with a strong input from international members.

无机固体的溶解、生长和抑制领域通常包含复杂的分子离子种类，例如碳酸盐、硫酸盐、磷酸盐或硝酸盐，是目前固态研究的主要兴趣领域之一。理论和实验中都出现了新的机遇，需要广泛的合作才能得到适当的利用。各种显微和光谱实验技术现在能够在原子水平上解析表面结构，例如扫描隧道（STM）和原子力显微镜（AFM）、X射线吸收精细结构（EXAFS）、X射线光电子能谱（XPS）等，同时采购新的高性能计算资源，例如EPSRC Teraflop设施 2003 年 1 月，将提供模拟真实系统所需的复杂大规模过程建模的能力。因此，固态界现在在研究和阐明这些复杂无机材料宏观行为的基本过程方面取得了相当大的进展。因此，我们建议建立一个包括实验学家和理论家的跨学科网络，主要在英国，但也有国际成员的大力投入。

项目成果

Origin of water in the inner Solar System: A kinetic Monte Carlo study of water adsorption on forsterite

• DOI: 10.1016/j.icarus.2008.07.017
• 发表时间: 2008-12-01
• 期刊: ICARUS
• 影响因子: 3.2
• 作者: Muralidharan, Krishna;Deymier, Pierre;Drake, Michael J.
• 通讯作者: Drake, Michael J.

Thermochemistry of strontium incorporation in aragonite from atomistic simulations

原子模拟中锶掺入文石的热化学

• DOI: 10.1016/j.gca.2009.10.049
• 发表时间: 2010
• 期刊: Geochimica et Cosmochimica Acta
• 影响因子: 5
• 作者: Ruiz-Hernandez S

Computer simulations of water interactions with low-coordinated forsterite surface sites: Implications for the origin of water in the inner solar system

• DOI: 10.1016/j.epsl.2010.10.019
• 发表时间: 2010-11-15
• 期刊: EARTH AND PLANETARY SCIENCE LETTERS
• 影响因子: 5.3
• 作者: King, H. E.;Stimpfl, M.;de Leeuw, N. H.
• 通讯作者: de Leeuw, N. H.

The interaction of hydrogen with the {010} surfaces of Mg and Fe olivine as models for interstellar dust grains: a density functional theory study.

• DOI: 10.1098/rsta.2011.0592
• 发表时间: 2013-07-13
• 期刊: Philosophical transactions. Series A, Mathematical, physical, and engineering sciences
• 作者: Downing CA;Ahmady B;Catlow CR;de Leeuw NH
• 通讯作者: de Leeuw NH

Computer simulations of the effect of atomic structure and coordination on the stabilities and melting behaviour of copper surfaces and nano-particles

• DOI: 10.1016/j.susc.2008.11.031
• 发表时间: 2009-02-01
• 期刊: SURFACE SCIENCE
• 影响因子: 1.9
• 作者: Daff, Thomas D.;Saadoune, Iman;de Leeuw, Nora H.
• 通讯作者: de Leeuw, Nora H.