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首页> 外文会议>International Conference of Computational Methods in Sciences and Engineering 2007(ICCMSE 2007); 20070925-30; Corfu(GR) >Molecular Dynamics and Monte Carlo Simulations of Organic Compounds Adsorbed on Ice Surfaces
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Molecular Dynamics and Monte Carlo Simulations of Organic Compounds Adsorbed on Ice Surfaces

机译：冰表面吸附的有机化合物的分子动力学和蒙特卡罗模拟

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摘要

The adsorption characteristics of small, partially oxidized hydrocarbons, such as methanol, formaldehyde, ethanol and acetic acid molecules on an ice Ih(0001) proton disordered crystal have been studied on the basis of computer simulations performed at tropospheric temperatures. Molecular dynamics simulations as well as Grand Canonical Monte Carlo calculations have been performed to determine the configurations of the molecules in their adsorption sites, the adsorption energies, the saturation coverage of one monolayer above the ice surface, and the corresponding adsorption isotherms. The results of these simulations are in close agreement with experimental data, and demonstrate that the main driving force for the adsorption of these partially oxidized hydrocarbons on ice is the formation of hydrogen bonds, not only with the water molecules of the ice surface, but also within the adsorbate.
机译：在对流层温度下进行的计算机模拟的基础上，研究了小的，部分氧化的碳氢化合物，例如甲醇，甲醛，乙醇和乙酸分子在冰Ih（0001）质子无序晶体上的吸附特性。已经进行了分子动力学模拟以及大正则蒙特卡洛计算，以确定分子在其吸附位点的构型，吸附能，冰表面上方单层的饱和覆盖率以及相应的吸附等温线。这些模拟的结果与实验数据非常吻合，并且表明，这些部分氧化的碳氢化合物在冰上的吸附的主要驱动力是氢键的形成，不仅与冰表面的水分子有关，而且与在被吸附物中。

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