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为了研究尺寸变化对纳米颗粒导热的影响,采用非平衡分子动力学模拟方法研究了固定原子壁面边界条件下,平均温度在45K、边长为3.186~12.744 nm的立方形和半径为4.248~10.62 nm的球形2种纳米Ar颗粒的热导率,并与其他研究者的结果及薄膜的模拟值进行了对比。模拟结果表明,在固壁边界条件下,2种颗粒的热导率均随着尺寸的增加而趋向块体值,但均小于相同厚度、相同边界条件的Ar薄膜的热导率;球形颗粒的热导率小于边长与其半径相等的立方形颗粒的热导率。
In order to study the effect of size change on the thermal conductivity of nanoparticles, the unbalanced molecular dynamics simulation method was used to study the cubic shape with the average temperature of 45K and the edge length of 3.186 ~ 12.744 nm at a fixed atom wall boundary of 4.248 ~ 10.62 nm The thermal conductivity of two kinds of spherical nano-Ar particles were compared with those of other researchers and the simulated values of the films. The simulation results show that the thermal conductivities of the two kinds of particles tend to increase with the increase of the size under the condition of solid wall boundary but less than the thermal conductivity of the Ar film with the same thickness and the same boundary conditions. The thermal conductivity is less than the thermal conductivity of the cubic particles whose edge length is equal to their radius.