Related papers: A novel approach for the efficient modeling of mat…
We present a new adaptive resolution technique for efficient particle-based multiscale molecular dynamics (MD) simulations. The presented approach is tailor-made for molecular systems where atomistic resolution is required only in spatially…
This work explores the use of joint density-functional theory, a new form of density-functional theory for the ab initio description of electronic systems in thermodynamic equilibrium with a liquid environment, to describe electrochemical…
In the analysis of composite materials with heterogeneous microstructures, full resolution of the heterogeneities using classical numerical approaches can be computationally prohibitive. This paper presents a micromechanics-enhanced finite…
Electrochemical corrosion significantly reduces the durability of electrodes in water electrolyzers, adversely affecting hydrogen (H$_2$) production and cell efficiency. Current theoretical models inadequately assess corrosion behaviors in…
Numerical homogenization for mechanical multiscale modeling by means of the finite element method (FEM) is an elegant way of obtaining structure-property relations, if the behavior of the constituents of the lower scale is well understood.…
This paper presents a novel non-linear model reduction method: Probabilistic Manifold Decomposition (PMD), which provides a powerful framework for constructing non-intrusive reduced-order models (ROMs) by embedding a high-dimensional system…
Accurate predictions of thermo-mechanically coupled process in metals can lead to a reduction of cost and an increase of productivity in manufacturing processes such as forming. For modeling these coupled processes with the finite element…
In this work, we present the modelling and numerical simulation of a molten glass fluid flow in a furnace melting basin. We first derive a model for a molten glass fluid flow and present numerical simulations based on the Finite Element…
Recently, we have shown how current cosmological N-body codes already follow the fine grained phase-space information of the dark matter fluid. Using a tetrahedral tesselation of the three-dimensional manifold that describes perfectly cold…
The present work addresses the simulation of pore emptying during the drying of battery electrodes. For this purpose, a model based on the multiphase-field method (MPF) is used, since it is an established approach for modeling and…
The numerical analysis of elastic wave propagation in unbounded media may be difficult due to spurious waves reflected at the model artificial boundaries. This point is critical for the analysis of wave propagation in heterogeneous or…
An efficient computational approach for optimal reconstruction of binary-type images suitable for models in various applications including biomedical imaging is developed and validated. The methodology includes derivative-free optimization…
Living systems efficiently use chemical fuel to do work, process information, and assemble patterns despite thermal noise. Whether high efficiency arises from general principles or specific fine-tuning is unknown. Here, applying a recent…
A combination of reaction-diffusion models with moving-boundary problems yields a system in which the diffusion (spreading and penetration) and reaction (transformation) evolve the system's state and geometry over time. These systems can be…
In recent years, deep learning-based image compression, particularly through generative models, has emerged as a pivotal area of research. Despite significant advancements, challenges such as diminished sharpness and quality in…
To facilitate rational molecular and materials design, this research proposes an integrated computational framework that combines stochastic simulation, ab initio quantum chemistry, and molecular docking. The suggested workflow allows…
Field emission coupled with molecular dynamics simulation (FEcMD) software package is a computational tool for studying the electron emission characteristics and the atomic structure evolution of micro- and nano-protrusions made of pure…
Focused-ion-beam machining is a powerful process to fabricate complex nanostructures, often through a sacrificial mask that enables milling beyond the resolution limit of the ion beam. However, current understanding of this super-resolution…
Purpose - This paper presents a first step toward developing a comprehensive methodology for fully resolved numerical simulations of fusion deposition modeling. Design/methodology/approach - A front-tracking/finite volume method previously…
Shape memory alloys are remarkable 'smart' materials used in a broad spectrum of applications, ranging from aerospace to robotics, thanks to their unique thermomechanical coupling capabilities. Given the complex properties of shape memory…