ABSTRACT

Elastomeric compounds are reinforced with fillers such as carbon-black and silica to improve mechanical, dynamical, and tribological properties. The stability and physical properties of these materials are dominated by the intermolecular interactions occurring at the polymer/particles interface that determine the magnitude of the polymer/particles adhesion. Using molecular dynamics simulations, in this work, we evaluate the solid–liquid interfacial tension and the corresponding work of adhesion for a system composed of graphite/Polyisoprene 100% cis-1,4 within a range of molar masses and temperatures. We employ a simulation strategy for estimating the surface tension of fluid/vacuum and fluid/solid interfaces that use directly the local stress fields in the Irving–Kirkwood formalism. Using such procedure, we decompose the stress field into the individual components of the stress tensor and correlate them with the values of the work of adhesion in the different systems analyzed.

Abbreviation: PI (100% 1,4); MD: molecular dynamics; P_T lateral component of the stress; P_N normal component of the stress.

摘要

弹性体化合物可通过填料（如炭黑和二氧化硅）增强，以改善机械，动力学和摩擦学性能。这些材料的稳定性和物理性质主要由在聚合物/颗粒界面发生的分子间相互作用决定，该相互作用决定了聚合物/颗粒的粘附强度。使用分子动力学模拟，在这项工作中，我们评估了在摩尔质量和温度范围内由石墨/聚异戊二烯100％cis-1,4组成的系统的固液界面张力和相应的粘附力。我们采用一种模拟策略来估计流体/真空和流体/固体界面的表面张力，这些表面张力直接使用Irving-Kirkwood形式主义中的局部应力场。使用这样的程序，

缩写：PI（100％1,4）; MD：分子动力学；P _T应力的侧向分量；P _N应力的正态分量。