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wenhualuo木虫 (正式写手)
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| 近年来越来越多的实验研究结果显示出纳米材料具有相对于同成分的传统材料不同的热力学特性，其内在机制的合理解释急需获得纳米材料吉布斯自由能函数的准确计算。尽管大量研究成果表明，可以将纳米材料的自由能视为表面原子与内核原子的自由能之和，但几乎无人尝试计算纳米材料的自由能，原因是难以获得相应块体材料的表面自由能和体自由能的准确计算值。本项目旨在结合嵌入原子模型及分子动力学模拟发展纳米材料吉布斯自由能的计算方法，通过准确计算块体材料的表面自由能和体自由能，以获取纳米粒子、纳米线和纳米薄膜的吉布斯自由能随温度和尺寸变化的函数关系，并研究这些纳米结构材料的热力学性质，如熵、热容、熔化温度和熔解热等随尺寸变化的规律，同时估算自由能计算误差对纳米材料热力学性质产生的影响，为实际应用提供理论依据。本项目的完成将提供一种研究任意尺寸纳米材料热力学性质的新途径。 |
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Carena
铁杆木虫 (知名作家)
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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
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
| 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. |
2楼2011-08-23 17:48:49