A way to model properties of nanomaterials consists of applying well-established approaches based on a macroscopic view of matter, therefore ignoring any peculiar features due to the smallness of these materials. In this work, we inspect the capability of a simple micromechanical model, the inverse rule of mixtures, to predict the elastic modulus of multi-component composites, e.g. cellulose nano fibrils, when load is perpendicular to the stratified structure, by implementing molecular dynamics simulations. The results show that the inverse rule of mixtures can predict the tensile modulus of the modelled cellulose nano fibrils in the fibril direction. These findings could be further generalized in computing the mechanical properties of multi-phase nanocomposites, in case the constituents are loaded in series, as well as, to approximate the degree of crystallinity of single cellulose nano fibrils.

对纳米材料的性能进行建模的一种方法是，基于物质的宏观观点应用公认的方法，因此忽略了由于这些材料的体积小而引起的任何特殊特征。在这项工作中，我们通过执行分子动力学模拟，检验了简单的微机械模型（混合物的逆规则）预测载荷垂直于分层结构时多组分复合材料（例如纤维素纳米原纤维）的弹性模量的能力。 。结果表明，混合物的逆规则可以预测建模纤维素纳米原纤维在原纤维方向的拉伸模量。这些发现可以在计算多相纳米复合材料的力学性能时得到进一步推广，如果这些成分是串联加载的，