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Tailoring the functional properties of advanced organic/inorganic heterogeonous devices to their intended technological applications requires knowledge and control of the microscopic structure inside the device. Atomistic quantum mechanical…
Total energy electronic structure calculations, based on density functional theory or on the more empirical tight binding approach, are generally believed to scale as the cube of the number of electrons. By using the localisaton property of…
There are increasing number of works addressing the design challenges of fast, scalable solutions for the growing number of new type of applications. Recently, many of the solutions aimed at improving processing element capabilities to…
We present a model for simulating performance of 3D nano -coaxial and -hemispherical thin film solar cells. The material system considered in these simulations is hydrogenated amorphous silicon (a-Si:H), with solar cells fabricated in an…
The recent decades have seen various attempts at accelerating the process of developing materials targeted towards specific applications. The performance required for a particular application leads to the choice of a particular material…
Physics-constrained data-driven computing is an emerging computational paradigm that allows simulation of complex materials directly based on material database and bypass the classical constitutive model construction. However, it remains…
An image based prediction of the effective heat conductivity for highly heterogeneous microstructured materials is presented. The synthetic materials under consideration show different inclusion morphology, orientation, volume fraction and…
A spatial stochastic model is developed which describes the 3D nanomorphology of composite materials, being blends of two different (organic and inorganic) solid phases. Such materials are used, for example, in photoactive layers of hybrid…
In this paper, we introduce a density-based topology optimization framework to design porous electrodes for maximum energy storage. We simulate the full cell with a model that incorporates electronic potential, ionic potential, and…
Panchromatic absorbing materials are widely regarded as a key strategy for enhancing solar energy utilization and photocurrent generation. However, in artificial molecular systems, broadening the absorption spectrum is often accompanied by…
In this paper, we consider the joint design of data compression and 802.15.4-based medium access control (MAC) protocol for smartgrids with renewable energy. We study the setting where a number of nodes, each of which comprises electricity…
Data-driven approaches have been proposed as effective strategies for the inverse design and optimization of photonic structures in recent years. In order to assist data-driven methods for the design of topology of photonic devices, we…
Fiber-reinforced soft biological tissues are typically modeled as hyperelastic, anisotropic, and nearly incompressible materials. To enforce incompressibility a multiplicative split of the deformation gradient into a volumetric and an…
We investigate the damping enhancement in a class of biomimetic staggered composites via a combination of design, modeling, and experiment. In total, three kinds of staggered composites are designed by mimicking the structure of bone and…
In this report we present a network-level multi-core energy model and a software development process workflow that allows software developers to estimate the energy consumption of multi-core embedded programs. This work focuses on a high…
The field of optimal design of linear elastic structures has seen many exciting successes that resulted in new architected materials and structural designs. With the availability of cloud computing, including high-performance computing,…
This paper presents a multicomponent topology optimization method for designing structures assembled from additively-manufactured components, considering anisotropic material behavior for each component due to its build orientation,…
For biological experiments aiming at calibrating models with unknown parameters, a good experimental design is crucial, especially for those subject to various constraints, such as financial limitations, time consumption and physical…
In this article, a new generic higher-order finite-element framework for massively parallel simulations is presented. The modular software architecture is carefully designed to exploit the resources of modern and future supercomputers.…
With the emergence of new photonic and plasmonic materials with optimized properties as well as advanced nanofabrication techniques, nanophotonic devices are now capable of providing solutions to global challenges in energy conversion,…