Size dependence of the equation of state for Ne nanoclusters from an effective two-body potential via molecular dynamics simulations

Akbarzadeh Hamed; Abbaspour Mohsen

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Size dependence of the equation of state for Ne nanoclusters from an effective two-body potential via molecular dynamics simulations

机译：通过分子动力学模拟从有效的双体电位从有效的双体电位到NE纳米单元的状态方程的尺寸依赖性

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In this paper we have extended the equation of state (EoS) in terms of particle size for Ne nanoclusters using an effective two-body Hartree-Fock dispersion (HFD)-like potential by molecular dynamics simulations. To take quantum and many-body forces into account, a new simple and accurate empirical expression is used with the HFD-like potential without requiring an expensive three-body calculation. Some features of the EoS criteria, such as the temperature and size dependences of the coefficients, the isothermal bulk modulus and its pressure derivative at the zero-pressure limit, and the isobaric thermal expansion for Ne nanoclusters have been also investigated. The results indicate that the bulk modulus and isobaric expansion coefficient increase as the cluster size decreases.

机译：在本文中，我们通过分子动力学模拟使用有效的双体Hartree-Liqual-Lik潜力来扩展了Ne纳米壳体的粒度方程（EOS）的方程。要考虑量子和许多身体力量，一种新的简单和准确的经验表达式与HFD样电位一起使用，而不需要昂贵的三体计算。还研究了EOS标准的一些特征，例如系数的温度和尺寸，等温体积模量及其在零压压下的压力衍生物，以及Ne纳米能器的等管热膨胀。结果表明，随着簇尺寸的降低，散装模量和等异膨胀系数增加。

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《RSC Advances》 |2015年第15期|共12页
作者
Akbarzadeh Hamed; Abbaspour Mohsen;
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Hakim Sabzevari Univ Fac Basic Sci Dept Chem Sabzevar 9617976487 Iran;

Hakim Sabzevari Univ Fac Basic Sci Dept Chem Sabzevar 9617976487 Iran;

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正文语种 eng
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1. Size dependence of the equation of state for Ne nanoclusters from an effective two-body potential via molecular dynamics simulations [J] . Akbarzadeh Hamed, Abbaspour Mohsen RSC Advances . 2015,第15期

机译：通过分子动力学模拟从有效的双体电位从有效的双体电位到NE纳米单元的状态方程的尺寸依赖性
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Size dependence of the equation of state for Ne nanoclusters from an effective two-body potential via molecular dynamics simulations

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