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Advances in thermodynamic modelling of nanoparticles
Advances in Physics: X ( IF 6 ) Pub Date : 2019-10-14 , DOI: 10.1080/23746149.2019.1668299
Grégory Guisbiers 1
Affiliation  

Among all the computational techniques (Density Functional Theory, Molecular Dynamics, Monte-Carlo Simulations, Nanothermodynamics) used to investigate the properties of nanoparticles, nanothermodynamics is the most unusual one. Indeed, most people still thing that thermodynamics does not apply at the nanoscale; nonetheless, thermodynamic concepts can still be applied at the nanoscale to predict various properties of nanoparticles like melting temperature, energy bandgap … In this review, we first introduce the fundamental concepts and methods of nanothermodynamics starting from Hill’s contributions to the most recent developments focusing specifically on the relationship between the material property and the following parameters as quantum statistics (Fermi-Dirac or Bose-Einstein), size and shape of the nanoparticle.



中文翻译:

纳米粒子热力学建模研究进展

在用于研究纳米粒子特性的所有计算技术(密度泛函理论,分子动力学,蒙特卡洛模拟,纳米热力学)中,纳米热力学是最不寻常的一种。的确,大多数人仍然认为热力学不适用于纳米级。尽管如此,热力学概念仍然可以在纳米尺度上应用,以预测纳米粒子的各种特性,例如熔化温度,能带隙……在此综述中,我们首先介绍纳米热力学的基本概念和方法,从希尔的贡献出发,特别是专注于最新发展。材料特性与以下参数之间的关系,如量子统计(费米-狄拉克或玻色-爱因斯坦),纳米粒子的大小和形状。

更新日期:2019-10-14
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