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In this thesis, a computational framework for microstructural modelling of transverse behaviour of heterogeneous materials is presented. The context of this research is part of the broad and active field of Computational Micromechanics,…
The application of hybrid composites in lightweight engineering enables the combination of material-specific advantages of fiber-reinforced polymers and classical metals. The interface between the connected materials is of particular…
Data-driven convective parameterization aims to accurately represent convective adjustments to large-scale forcings in a computationally economic manner. While previous studies have demonstrated success using various model architectures,…
A well established framework of an uncoupled hierarchical modeling approach is adopted here for the prediction of macroscopic material parameters of the Generalized Leonov (GL) constitutive model intended for the analysis of flexible…
Metallic foams are crucial to many emerging applications, among them shielding against hypervelocity impacts caused by micrometeoroids and orbital debris. The variability of properties at feature-scale and mesoscale lengths originating from…
Composites are ideally suited to achieve desirable multifunctional effective properties since the best properties of different materials can be judiciously combined with designed microstructures. Here we establish cross-property relations…
The performance of all-solid-state battery (ASSB) cathodes strongly depends on their microstructure. Optimizing the cathode morphology can therefore enhance effective macroscopic properties such as ionic and electronic conductivity. The…
Recent molecular dynamics simulation methods have enabled thermal conductivity of bulk materials to be estimated. In these simulations, periodic boundary conditions are used to extend the system dimensions to the thermodynamic limit. Such a…
The large number of possible structures of metal-organic frameworks (MOFs) and their limitless potential applications has motivated molecular modelers and researchers to develop methods and models to efficiently assess MOF performance. Some…
We simulate a series of model polymer composites, composed of linear polymer strands and spherical, monodisperse filler particles (FP). These molecular dynamics simulations implement a coarse-grained, bead-spring force field and we vary…
We explore how the thermodynamic properties and dynamics of a self-interstitial prismatic dislocation loop are affected by microscopic-scale variations in its geometric configuration, an aspect that rarely received attention in literature.…
We present the results of a very large aspect ratio (42.6) numerical simulation of fully compressible turbulent convection in a polytropic atmosphere, and focus on the properties of large-scale flows. Mesoscale patterns dominate the…
This paper investigates the effect of moisture content upon the degradation behaviour of composite materials. A coupled phase field framework considering moisture diffusion, hygroscopic expansion, and fracture behaviour is developed. This…
We obtained the analytical expression for the effective thermoelectric properties and dimensionless figure of merit of a composite with interfacial electrical and thermal resistances using a micromechanics-based homogenisation. For the…
Liquid metals (LM) are embedded in an elastomer matrix to obtain soft composites with unique thermal, dielectric, and mechanical properties. They have applications in soft robotics, biomedical engineering, and wearable electronics. By…
Blood coagulation is governed by tightly regulated reaction networks that unfold within a flowing, heterogeneous microvascular environment. Reduced kinetic models of the intrinsic and extrinsic pathways have seen limited in vitro…
We provide a brief survey of our current developments in the simulation-based design of novel families of mesoscale porous materials using computational kinetic theory. Prospective applications on exascale computers are also briefly…
In complex materials, numerous intertwined phenomena underlie the overall response at macroscale. These phenomena can pertain to different engineering fields (mechanical , chemical, electrical), occur at different scales, can appear as…
A comprehensive statistical model is developed for vertical profiles of the horizontal wind and temperature throughout the troposphere based on several-years radiosonde measurements of strong winds. The profiles measured under quite…
In our previous papers we have described efficient and reliable methods of generation of representative volume elements (RVE) perfectly suitable for analysis of composite materials via stochastic homogenization. In this paper we profit from…