模型纳米流体中热扩散的分子动力学模拟

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摘要翻译：
本文通过对溶质粒子热泳力的估算，提出了一种利用非平衡分子动力学模拟计算单粒子（无限稀释）热扩散的新算法。对于简单的Lennard-Jones流体和模型纳米流体（球形非金属纳米颗粒+Lennard-Jones流体），该方案提供了一致的结果，其中热扩散振幅和热导率随纳米颗粒浓度的增加而减小。然后，在液态纳米流体中，通过改变纳米颗粒的性质（尺寸、质量和内部刚度）和溶剂的性质（质量和粘度），呈现出各种趋势。在所有情况下，单粒子热扩散都是正的，即纳米粒子倾向于向寒冷地区迁移。单粒子热扩散系数与纳米粒子的粒径（直径为0.8～4nm)无关，但随溶剂的质量而增大，与流体的粘度成反比。此外，该系数与纳米粒子的质量无关，并随纳米粒子内部键的刚度而增大。此外，对于这些构型，质量扩散系数的行为似乎符合类Stokes-Einstein定律。
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英文标题：
《Thermodiffusion in model nanofluids by molecular dynamics simulations》
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作者：
Guillaume Galli\'ero (TEFC, Trefle), S. Volz (EM2C)
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最新提交年份：
2007
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分类信息：

一级分类：Physics        物理学
二级分类：Statistical Mechanics        统计力学
分类描述：Phase transitions, thermodynamics, field theory, non-equilibrium phenomena, renormalization group and scaling, integrable models, turbulence
相变，热力学，场论，非平衡现象，重整化群和标度，可积模型，湍流
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英文摘要：
  In this work, a new algorithm is proposed to compute single particle (infinite dilution) thermodiffusion using Non-Equilibrium Molecular Dynamics simulations through the estimation of the thermophoretic force that applies on a solute particle. This scheme is shown to provide consistent results for simple Lennard-Jones fluids and for model nanofluids (spherical non-metallic nanoparticles + Lennard-Jones fluid) where it appears that thermodiffusion amplitude, as well as thermal conductivity, decrease with nanoparticles concentration. Then, in nanofluids in the liquid state, by changing the nature of the nanoparticle (size, mass and internal stiffness) and of the solvent (quality and viscosity) various trends are exhibited. In all cases the single particle thermodiffusion is positive, i.e. the nanoparticle tends to migrate toward the cold area. The single particle thermal diffusion 2 coefficient is shown to be independent of the size of the nanoparticle (diameter of 0.8 to 4 nm), whereas it increases with the quality of the solvent and is inversely proportional to the viscosity of the fluid. In addition, this coefficient is shown to be independent of the mass of the nanoparticle and to increase with the stiffness of the nanoparticle internal bonds. Besides, for these configurations, the mass diffusion coefficient behavior appears to be consistent with a Stokes-Einstein like law.
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PDF链接：
https://arxiv.org/pdf/711.458

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关键词：动力学 proportional coefficient Simulations equilibrium 性质 Lennard single consistent 地区