Arnold Axel, Bozorgui Behnaz, Frenkel Daan, Ha Bae-Yeun, Jun Suckjoon
FOM-Institute AMOLF, Kruislaan 407, 1098 SJ Amsterdam, The Netherlands.
J Chem Phys. 2007 Oct 28;127(16):164903. doi: 10.1063/1.2799513.
We report extensive simulations of the relaxation dynamics of a self-avoiding polymer confined inside a cylindrical pore. In particular, we concentrate on examining how confinement influences the scaling behavior of the global relaxation time of the chain, tau, with the chain length N and pore diameter D. An earlier scaling analysis based on the de Gennes blob picture led to tau approximately N(2)D(13). Our numerical effort that combines molecular dynamics and Monte Carlo simulations, however, consistently produces different tau results for N up to 2000. We argue that the previous scaling prediction is only asymptotically valid in the limit N"D(53)"1, which is currently inaccessible to computer simulations and, more interestingly, is also difficult to reach in experiments. Our results are thus relevant for the interpretation of recent experiments with DNA in nano- and microchannels.
我们报告了对限制在圆柱形孔内的自回避聚合物弛豫动力学的广泛模拟。特别地,我们专注于研究限制如何影响链的全局弛豫时间τ随链长N和孔径D的标度行为。早期基于德热纳链段图像的标度分析得出τ约为N²D¹³。然而,我们结合分子动力学和蒙特卡罗模拟的数值研究,对于N高达2000的情况,始终得出不同的τ结果。我们认为先前的标度预测仅在N»D⁵³»1的极限情况下渐近有效,目前计算机模拟无法达到该极限,更有趣的是,在实验中也难以实现。因此,我们的结果对于解释近期在纳米和微通道中对DNA进行的实验具有重要意义。