有限时间尺度上具有取向依赖性的分子非对称自由扩散
Asymmetrical free diffusion with orientation-dependence of molecules in finite timescales
摘要：
利用分子动力学模拟，我们表明，自由扩散的纳米粒子（分子）的非对称结构的关键取决于在皮秒到纳秒的有限时间尺度的取向。在~100 ps的时间尺度内，粒子沿初始取向移动的可能性比与取向相反移动的可能性多~10%;粒子的扩散距离达到~1 nm。我们发现，这一观察的关键是取向依赖的阻尼力的纳米粒子的移动和有限的时间是需要调整的颗粒取向。这一发现将爱因斯坦的工作扩展到了随机布朗运动之外的纳米世界，从而对理解纳米世界具有重要意义。
英文摘要：
Using molecular dynamics simulations, we show that free diffusion of a nanoscale particle (molecule) with asymmetric structure critically depends on the orientation in a finite timescale of picoseconds to nanoseconds. In a timescale of ~100 ps, there are ~10% more possibilities for the particle moving along the initial orientation than moving opposite to the orientation; and the diffusion distances of the particle reach ~1 nm. We find that the key to this observation is the orientation-dependence of the damping force to the moving of the nanoscale particle and a finite time is required to regulate the particle orientation. This finding extends the work of Einstein to nano-world beyond random Brownian motion, thus will have a critical role in the understanding of the nanoscale world.
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