COMPUTER SIMULATION OF ORGANOSILANE-BASED COATING AGENTS

机译：基于有机硅烷的涂层剂的计算机模拟

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Organosilane coating agents are an important class of compounds used in corrosion protection of metals. In this work they have been modelled using both density functional theory and molecular dynamics simulations. The preferential binding site for hydrogen, water and a simple silane on Fe{111} have been determined using DFT methods. The packing energies of 3-Glycidoxypropyltrimethoxysilane (3-GPMS) have been calculated on the three lowest index surfaces of iron: Fe{100}, Fe{110} and Fe{111}, with a preferential unit cell shape for packing being identified. The moment of interia and the inclination angle for 3-GPMS averaged over the film have also been determined for severals surface coverages on Fe{111}.

机译：有机硅烷涂层剂是用于金属腐蚀防护的重要一类化合物。在这项工作中，已经使用密度泛函理论和分子动力学模拟对它们进行了建模。已使用DFT方法确定了Fe {111}上氢，水和简单硅烷的优先结合位点。已经在铁的三个最低折射率表面上计算了3-乙二氧基丙基三甲氧基硅烷（3-GPMS）的堆积能：Fe {100}，Fe {110}和Fe {111}，并确定了用于堆积的优先晶胞形状。对于Fe {111}上的几个表面覆盖率，还已经确定了3-GPMS在薄膜上平均的惯性矩和倾斜角。

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来源
《First International Conference on Molecular Modeling and Simulation, Jul 23-28, 2000, Keystone, Colorado》|2000年|p.230-233|共4页
会议地点 Keystone CO(US);Keystone CO(US)
作者
Robert A. Hayes; Graeme W. Watson; David J. Willock; Hywel Edwards;
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作者单位

Department of Chemistry University of Wales, Cardiff Cardiff, CF10 3TB;

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会议组织
原文格式 PDF
正文语种 eng
中图分类化学工业;
关键词
density functional theory; molecular dynamics simulations; organosilanes; corrosion protection; packing energy; moment of inertia; inclination angle;

机译：密度泛函理论;分子动力学模拟；有机硅烷；防腐蚀保护;包装能量；惯性矩倾斜角度;

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COMPUTER SIMULATION OF ORGANOSILANE-BASED COATING AGENTS

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