Sharif Digital Repository

A finite element-based hierarchical multiscale modeling scheme is presented and used for the analysis of nanotube-reinforced polymer composites. The scheme presented here consists of micro- and macroscale boundary value problems linked together using a computational homogenization scheme. Using the presented hierarchical multiscale scheme, we have studied nanotube-reinforced polymer composites, and the elastic properties are determined. Using different representative volume elements (RVEs) representing different volume fractions of aligned nanotubes, the effect of the nanotube volume fraction and the existence of an interphase layer on the effective elastic modulus of the nanocomposite are... 

In this article, a multiscale modeling procedure is implemented to study the effect of interphase on the Young's modulus of CNT/polymer composites. For this purpose, a three-phase RVE is introduced which consists of three components, i.e., a carbon nanotube, an interphase layer, and an outer polymer matrix. The nanotube is modeled at the atomistic scale using molecular structural mechanics. Moreover, three-dimensional elements are employed to model the interphase layer and polymer matrix. The nanotube and polymer matrix are assumed to be bonded by van der Waals interactions based on the Lennard-Jones potential at the interface. Using this Molecular Structural Mechanics/Finite Element... 

Carbon nanotube (CNT)-reinforced polymer composites have attracted great attention due to their exceptionally high strength. Their high strength can be affected by the presence of defects in the nanotubes used as reinforcements in practical nanocomposites. In this article, a new three-phase molecular structural mechanics/finite element (MSM/FE) multiscale model is used to study the effect of CNT vacancy defects on the stability of single-wall (SW) CNT-polymer composites. The nanotube is modeled at the atomistic scale using MSM, whereas the interphase layer and polymer matrix are analyzed by the FE method. The nanotube and polymer matrix are assumed to be bonded by van der Waals interactions... 

Formation of unstable solid electrolyte interphase (SEI) layers lacking of thermal stability in non-aqueous electrolytes of rechargeable batteries is the main bottleneck for their long-life cycling, especially at elevated temperatures. Inclusion of a small dose of functional electrolyte additives into the batteries' electrolyte can be highly beneficial to surmount this issue. Of these additives, vinylene carbonate (VC) has drawn particular attention thanks to its high ability to build protective layers at anodes showing good integrity and outstanding thermal stability. In addition to its primary roles in present-day lithium-ion batteries (LIBs), VC additive has also been examined in other... 

In Li-ion batteries the interface between the nano-size spherical core graphite and its surrounding solid electrolyte interphase (SEI) layer, just inside SEI is susceptible to damage. Thus, accurate determination of the associated elastic fields is one of the challenges in optimizing the lifetime and capacity of Li-ion batteries. The required precision is achieved by considering the core graphite which belongs to the crystal class D6h as homogeneous spherically isotropic and SEI layer as functionally graded (FG) isotropic material. Moreover, to account for the surface/interface effects appropriately the core-shell nano-structure subjected to the diffusion-induced time-dependent nonuniform...