Brownian Dynamics Simulations of Telechelic Polymers Transitioning between Hydrophobic Surfaces,Macromolecules

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Brownian Dynamics Simulations of Telechelic Polymers Transitioning between Hydrophobic Surfaces
Macromolecules ( IF 5.1 ) Pub Date : 2021-09-17 , DOI: 10.1021/acs.macromol.1c01540
Alyssa Travitz ₁ , Ronald G. Larson _{1,

2}

Affiliation

We use Brownian dynamics (BD) simulations resolved at the level of a Kuhn step to calculate the rate at which a telechelic polymer with surface-adhering endcaps transitions from a bridge between two flat surfaces to a loop on a single surface. We then use self-consistent field theory to obtain the equilibrium ratio of bridges to loops and apply the principle of detailed balance to obtain the slower loop-to-bridge times from the faster bridge-to-loop times. The bridge-to-loop transition time has two scaling regimes: one where it is approximately equal to the time for a lone hydrophobic particle to desorb from a surface, and the other where it is dominated by the retraction time of the polymer; approximate formulas for both times are given. The results are important for interpreting the dynamics and rheology of latex coating fluids, in which colloidal particles are dynamically bridged by telechelic rheology-modifying polymers.

中文翻译：

遥爪聚合物在疏水表面之间转变的布朗动力学模拟

我们使用在 Kuhn 步骤级别解析的布朗动力学 (BD) 模拟来计算具有表面粘附端盖的遥爪聚合物从两个平坦表面之间的桥过渡到单个表面上的环的速率。然后我们使用自洽场理论来获得桥环的平衡比，并应用详细平衡原理从较快的桥环时间中获得较慢的环桥时间。桥环过渡时间有两种缩放方式：一种是大约等于孤立的疏水性颗粒从表面解吸的时间，另一种是由聚合物的回缩时间决定的；给出了这两个时间的近似公式。结果对于解释乳胶涂料流体的动力学和流变学很重要，

更新日期：2021-09-28

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