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【答案】应助回帖
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爱与雨下(金币+1): ~! 2011-08-23 21:38:18
wenhualuo(金币+110, 翻译EPI+1): 辛苦了！翻译得很好，追加10个金币略表谢意！ 2011-08-24 06:50:23
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In recent years, there has been a growing amount of research showing that nano-materials have the thermodynamic properties that the traditional materials of the same composition don’t, and that the interpretation of its internal mechanism needs to be accurately calculated by the Gibbs free energy function of nanomaterials. Although a large number of studies have showed that the free energy of nano-material can be regarded as the sum of the free energy of surface atom and that of core atom, no one has ever tried to calculate the free energy of nano-material due to the lack of accurate calculations of the surface free energy and body free energy of the corresponding bulk materials. This project, combining the embedded atom model and the molecular dynamics to simulate the calculation of Gibbs free energy of nanomaterials, aimed to obtain a function of the change of the Gibbs free energy of nanoparticles, nanowires and thin films with the change in temperature and size by accurately calculating the surface free energy and body free energy of the bulk materials. Besides, we also studied the thermodynamic properties of nano-structured materials, such as the rule of change with the variation of size of entropy, heat capacity, melting temperature and heat of fusion. Meanwhile, we estimated the effect of calculation errors of free energy to thermodynamic properties of nanomaterials in order to provide a theoretical basis for practical applications. Completion of the project will provide a new method to study the thermodynamic properties of nano-materials of any size. |
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高分子化学与物理调剂
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