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首页> 外文期刊>Computational Materials Science >Confrontation between Molecular Dynamics and micromechanical approaches to investigate particle size effects on the mechanical behaviour of polymer nanocomposites
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Confrontation between Molecular Dynamics and micromechanical approaches to investigate particle size effects on the mechanical behaviour of polymer nanocomposites

机译：分子动力学和微机械方法之间的对抗，以研究粒径对聚合物纳米复合材料力学行为的影响

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摘要

This paper aims at developing a method to account for a particle size effect on the mechanical behaviour of particulate nanocomposites. An introduction of specific information at the atomic scale, through Molecular Dynamics (MD) simulations, into homogenisation models of the overall mechanical behaviour of heterogeneous materials (micromechanical approaches) is proposed here. By studying virtual nanocomposites, which consist of silica inclusions embedded in a polymer matrix, MD simulations have shown the existence of an interphase of disturbed matrix surrounding the inclusions, whose thickness depends neither on the inclusion size nor on the volume fraction of inclusions. By considering this interphase of fixed thickness, a particle size effect is then deduced from a dilute micromechanical model which derives from the classical Eshelby's inhomogeneity problem. Effective elastic moduli of the composite strongly vary with the particle size for a fixed volume fraction of particles. Nevertheless, opposite trends are observed relative to the interphase behaviour. Whereas effective moduli increase with the particle size for an interphase softer than the matrix, they decrease in the reverse case. The confrontation between MD and micromechanical approaches and the characterisation of the interphase elastic moduli by an inverse method allow the stiffening effects observed by MD to be explained in the case of an interphase softer than the pure matrix.
机译：本文旨在开发一种方法来解决颗粒尺寸对颗粒纳米复合材料力学行为的影响。本文提出了通过分子动力学（MD）模拟在原子尺度上引入特定信息到异质材料整体机械行为均质化模型（微机械方法）的方法。通过研究虚拟纳米复合材料，该复合材料由嵌入聚合物基体中的二氧化硅夹杂物组成，MD模拟表明存在围绕夹杂物的扰动基体的界面相，其厚度既不取决于夹杂物的大小，也不取决于夹杂物的体积分数。通过考虑固定厚度的这种中间相，然后从稀薄的微机械模型推导出了粒径效应，该模型是从经典的埃舍比不均匀性问题得出的。对于固定体积分数的颗粒，复合材料的有效弹性模量随颗粒大小而变化很大。然而，相对于相间行为，观察到相反的趋势。对于比基质软的相，有效模量随粒径的增加而增加，反之则减小。 MD与微机械方法之间的对抗以及通过逆向方法表征相间弹性模量，使得在相间比纯基质软的情况下，可以解释MD观察到的加强效果。

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