布朗高斯核粒子的长时间自扩散
Long-time self-diffusion of Brownian Gaussian-core particles
摘要：
利用广泛的布朗动力学计算机模拟，计算了高斯核粒子的长时间自扩散系数作为数密度的函数。球形和棒状粒子通过高斯段相互作用ar$对于增加浓度，我们发现，平移自扩散行为的非单调反映的结构再入效应的平衡相图。无论是在浓度为零的极限还是在浓度为无穷大的极限，它都接近于它的短时值。微观的Medina-Noyola理论定性地解释了平移的长时间扩散。另一方面，高斯棒的长时间取向扩散系数对于任何密度都非常接近其短时间对应物。讨论了超软杆弱旋扭耦合的一些意义。
英文摘要：
Using extensive Brownian dynamics computer simulations, the long-time self-diffusion coefficient is calculated for Gaussian-core particles as a function of the number density. Both spherical and rod-like particles interacting via Gaussian segments ar$ For increasing concentration we find that the translational self-diffusion behaves non-monotonically reflecting the structural reentrance effect in the equilibrium phase diagram. Both in the limits of zero and infinite concentration, it approaches its short-time value. The microscopic Medina-Noyola theory qualitatively accounts for the translational long-time diffusion. The long-time orientational diffusion coefficient for Gaussian rods, on the other hand, remains very close to its short-time counterpart for any density. Some implications of the weak translation-rotation coupling for ultrasoft rods are discussed.
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