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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Exploration of the Conformational and Reactive Dynamics-of Glycine and Diglycine on TiO2: Computational Investigations in the Gas Phase and in Solution
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Exploration of the Conformational and Reactive Dynamics-of Glycine and Diglycine on TiO2: Computational Investigations in the Gas Phase and in Solution

机译：甘氨酸和双甘氨酸在TiO2上的构象和反应动力学探索：气相和溶液中的计算研究

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摘要

The adsorption of glycine (Gly) on TiO2 in the gas phase and the behavior of a set of preadsorbed diglycine (Gly~Gly) molecules in solution are studied by using classical nonreactive and reactive (ReaxFF) simulations. The initial dynamic phase of Gly adsorption is rendered through the nonreactive evaporation of a droplet followed by reactive dynamics of the deposited peptide layer. Gly adsorbs strongly on the surface in a wide variety of orientations which are dominated by a carboxyl bidentate coordination to two titanium ions. The binding mode involves mainly anionic spedes, which are formed after transferring a proton to the surface. Gly zwitterions are present in the second layer. In the time scale explored, water activity does not perturb substantially the orientation of preadsorbed Gly-Gly molecules which remain strongly bound to the substrate through their carboxyl groups. The results of this investigation are in satisfactory agreement with previous theoretical studies and available experimental data.
机译：通过经典的非反应性和反应性（ReaxFF）模拟研究了气相中甘氨酸（Gly）在TiO2上的吸附以及溶液中一组预吸附的二甘氨酸（Gly〜Gly）分子的行为。 Gly吸附的初始动态阶段是通过液滴的非反应性蒸发，然后是沉积的肽层的反应动力学来实现的。甘氨酸以各种各样的方向强烈吸附在表面上，这些方向主要是由羧基二齿配位到两个钛离子上。结合方式主要包括阴离子质子，它们是在质子转移到表面后形成的。甘氨酸两性离子存在于第二层中。在探索的时间尺度上，水活度基本上不会干扰预吸附的Gly-Gly分子的取向，该分子仍通过其羧基牢固地与底物结合。这项研究的结果与以前的理论研究和可获得的实验数据令人满意地吻合。

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