中文摘要：

本文利用Material Studio软件成功地模拟了铜纳米液滴在真空条件下（10Pa）,温度为1573~2073K的变化情况。通过研究铜液滴在蒸发过程中的均方位移（MSD）,径向分布函数（RDF）及液滴直径大小的变化得出如下结论：随着模拟温度的升高,进入气相的铜原子越来越多,由于流体的各向同性,使液滴最终接近球形。当温度从1773K升温至1873K后,液滴的直径明显变小,这是因为在此温度区间体系从液相转变为气相,此时会有大量铜原子从液滴溢出进入气相,从而导致液滴变小。

英文摘要：

The Material Studio package was used to simulate the changes of the copper nano droplet evaporation process in the range of 1573~2073K under vacuum（10Pa）.The calculation results were characterized in terms of mean square displacements（MSD）,radial distribution function（RDF）and the diameter of the droplet.It is shown in the simulation that with temperature increase,more atoms enter the gas phase and the droplets become nearly spherical due to the fluid isotropic.When the heating temperature increases from 1773 Kto 1873K,the diameter of the droplet occurs reduces significantly,which is attributed to the reduced boiling point of copper under vacuum.During the temperature increase,the system has transformed from a liquid phase to a vapor phase and a large number of atoms evaporate from liquid to gas phase,which results in smaller droplet.