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首页> 外文期刊>The European physical journal, E. Soft matter >Molecular-dynamics simulations with explicit hydrodynamics I: On the friction coefficients of deformed polymers
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Molecular-dynamics simulations with explicit hydrodynamics I: On the friction coefficients of deformed polymers

机译：显式流体力学的分子动力学模拟I：关于变形聚合物的摩擦系数

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摘要

We implement large-scale Molecular-Dynamics (MD) simulations which incorporate hydrodynamic interactions via the inclusion of explicit Lennard-Jones solvent to examine the behaviour of polymer chains in sieving media. We begin by examining the friction coefficients of polymers in long-lived states responsible for inducing length-dependent mobility, i.e., allowing separation of polymers (or polyelectrolytes) by molecular weight. In particular, the conformations we examine occur in devices which utilize arrays of molecular obstacles or dilute solutions of polymers. We compare the results from our MD simulations with expressions from macroscopic hydrodynamics for four specific cases: i) a random coil excluded-volume Zimm polymer, ii) a rigid polymer moving perpendicular to its major axis iii) a rigid polymer moving parallel to its major axis and iv) a rigid polymer, folded at different points along its contour. We also examine the behaviour of the friction coefficient of a fully flexible molecule pulled by its middle monomer as a function of an applied force F and show that there are several distinct frictional regimes.
机译：我们实施了大规模的分子动力学（MD）模拟，该模拟通过包含明确的Lennard-Jones溶剂来纳入流体动力学相互作用，以检查聚合物链在筛分介质中的行为。我们首先检查处于长寿命状态的聚合物的摩擦系数，该长寿命状态引起了与长度有关的迁移率，即允许通过分子量分离聚合物（或聚电解质）。特别是，我们检查的构象出现在利用分子障碍阵列或聚合物稀溶液的设备中。我们将MD模拟的结果与宏观流体力学在四种特定情况下的表达式进行比较：i）随机线圈排除体积的Zimm聚合物，ii）垂直于其主轴线移动的刚性聚合物iii）平行于其主轴线移动的刚性聚合物iv）刚性聚合物，沿其轮廓在不同点折叠。我们还检查了由其中间单体牵拉的完全柔性分子的摩擦系数随外加力F的变化情况，并表明存在几种不同的摩擦方式。

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