Related papers: An FFT-solver used for virtual Dynamic Mechanical …
Viscoelasticity and related phenomena are of great importance in the study of mechanical properties of material especially, biological materials. Certain materials show some complex effects in mechanical tests, which cannot be described by…
Fractional order models have proven to be a very useful tool for the modeling of the mechanical behaviour of viscoelastic materials. Traditional numerical solution methods exhibit various undesired properties due to the non-locality of the…
The never-ending computational demand from simulations of turbulence makes computational fluid dynamics (CFD) a prime application use case for current and future exascale systems. High-order finite element methods, such as the spectral…
Understanding how structural flexibility affects the properties of metal-organic frameworks (MOFs) is crucial for the design of better MOFs for targeted applications. Flexible MOFs can be studied with molecular dynamics simulations, whose…
We propose an approach that links density functional theory (DFT) and molecular dynamics (MD) simulation to study fluid behavior in nanopores in contact with bulk (macropores). It consists of two principal steps. First, the theoretical…
Molecular simulations of the forced unfolding and refolding of biomolecules or molecular complexes allow to gain important kinetic, structural and thermodynamic information about the folding process and the underlying energy landscape. In…
Classical Density Functional Theory (DFT) is a statistical-mechanical framework to analyze fluids, which accounts for nanoscale fluid inhomogeneities and non-local intermolecular interactions. DFT can be applied to a wide range of…
The developments of quantum computing algorithms and experiments for atomic scale simulations have largely focused on quantum chemistry for molecules, while their application in condensed matter systems is scarcely explored. Here we present…
An important ingredient of any moving-mesh method for fluid-structure interaction (FSI) problems is the mesh deformation technique (MDT) used to adapt the computational mesh in the moving fluid domain. An ideal technique is computationally…
Machine learning (ML) methods provide advanced means for understanding inherent patterns within large and complex datasets. Here, we employ the principal component analysis (PCA) and the diffusion map (DM) techniques to evaluate the glass…
Hyper-viscoelastic polymers have multiple areas of application including aerospace, biomedicine, and automotive. Their mechanical responses are therefore extremely important to understand, particularly because they exhibit strong rate and…
Unlike covalent two-dimensional (2D) materials like graphene, 2D metals have non-layered structures due to their non-directional, metallic bonding. While experiments on 2D metals are still scarce and challenging, density-functional theory…
Accelerated discovery with machine learning (ML) has begun to provide the advances in efficiency needed to overcome the combinatorial challenge of computational materials design. Nevertheless, ML-accelerated discovery both inherits the…
Fractional equations have become the model of choice in several applications where heterogeneities at the microstructure result in anomalous diffusive behavior at the macroscale. In this work we introduce a new fractional operator…
In this work, we introduce a time memory formalism in poroelasticity model that couples the pressure and displacement. We assume this multiphysics process occurs in multicontinuum media. The mathematical model contains a coupled system of…
In full-scale forced vibration tests, the demand often arises to capture high-spatial-resolution mode shapes with limited number of sensors and shakers. Multi-setup experimental modal analysis (EMA) addresses this challenge by roving…
Considering the challenges posed by the space and time complexities in handling extensive scientific volumetric data, various data representations have been developed for the analysis of large-scale scientific data. Multivariate functional…
Discrete Fracture and Matrix (DFM) models describe fractured porous media as complex sets of 2D planar polygons embedded in a 3D matrix representing the surrounding porous medium. The numerical simulation of the flow in a DFM requires the…
The article presents the formulation and a new approach to find analytic solutions for fractional continuously variable order dynamic models viz. Fractional continuously variable order mass-spring damper systems. Here, we use the…
A novel approach to electronic correlations and magnetism of crystals based on realistic electronic structure calculations is reviewed. In its simplest form it is a combination of the ``local density approximation'' (LDA) and the dynamical…