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A numerical study of the freezing behavior of an unsupported nanometer-sized Au droplet

机译:无载体纳米金液滴冻结行为的数值研究

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Molecular dynamics calculations have been employed to simulate the freezing transition of an unsupported nanometer-sized Au droplet with a radius of about 3 nm. The freezing point was initially determined by gradually decreasing the droplet temperature by the stochastic Nose thermostat. A realistic cooling process was then simulated starting from a liquid Au droplet slightly above the freezing point and employing a He gas collisional thermostat. Freezing nucleates at the droplet surface and is mediated by coalescence processes involving small clusters of solid-like atoms.
机译:分子动力学计算已被用来模拟半径为3 nm的无支撑纳米级Au液滴的冻结转变。最初通过随机鼻子恒温器逐渐降低液滴温度来确定凝固点。然后,从略高于凝固点的液态Au液滴开始,并使用氦气碰撞恒温器,模拟了实际的冷却过程。冻结在液滴表面成核,并由涉及小的类固体原子簇的聚结过程介导。

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