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Numerical simulation of Gaussian chains near hard surfaces

机译:硬表面附近高斯链的数值模拟

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We present a coarse grain representation for Gaussian chains in the presence of hard surfaces. Whereas a Gaussian chain in the bulk can be represented by a bead-spring model with a quadratic potential between adjacent beads, the presence of a surface reduces the number of allowed chain configurations and modifies the effective potential between the beads. We derive the corrected potentials for several surface geometries: a single wall, two parallel walls (slit), and a spherical or cylindrical object (nanoparticle). Those potentials can be used in any model that includes a Gaussian chain, regardless of the simulation method. As an illustration, we consider a coarse grain model of a polymeric melt and, using Monte Carlo simulations, we compute the density profiles for (i) a melt confined in a slit and (ii) a melt in the vicinity of a nanoparticle. The case of a polymeric solution confined within a slit is also addressed, and the proposed approach is shown to yield results in qualitative agreement with those obtained with field-theoretic simulations.
机译:我们提出了在存在硬表面的情况下高斯链的粗粒度表示。尽管散装中的高斯链可以由在相邻珠之间具有二次电势的珠弹簧模型表示,但是表面的存在减少了允许的链构型的数量并修改了珠之间的有效电势。我们推导了几种表面几何形状的校正电位:单壁,两个平行壁(狭缝)以及球形或圆柱形物体(纳米粒子)。无论采用哪种模拟方法,这些电势均可用于包含高斯链的任何模型中。作为说明,我们考虑了聚合物熔体的粗粒模型,并使用蒙特卡洛模拟,我们计算了(i)狭缝内的熔体和(ii)纳米粒子附近的熔体的密度分布。还解决了将聚合物溶液限制在狭缝内的情况,并且所提出的方法显示出与通过现场理论模拟获得的结果在质量上相符的结果。

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