Related papers: A novel approach for the efficient modeling of mat…
The presented article contains a 3D mesh generation routine optimized with the Metropolis algorithm. The procedure enables to produce meshes of a prescribed volume V_0 of elements. The finite volume meshes are used with the Finite Element…
High-fidelity electron microscopy simulations required for quantitative crystal structure refinements face a fundamental challenge: while physical interactions are well-described theoretically, real-world experimental effects are…
This paper introduces the FEDM (Finite Element Discharge Modelling) code, which was developed using the open-source computing platform FEniCS (https://fenicsproject.org). Building on FEniCS, the FEDM code utilises the finite element method…
This work presents retQSS, a novel methodology for efficient modeling and simulation of particle systems in reticulated meshed geometries. On the simulation side, retQSS profits from the discrete-event nature of Quantized State System (QSS)…
Chemical accuracy serves as an important metric for assessing the effectiveness of the numerical method in Kohn--Sham density functional theory. It is found that to achieve chemical accuracy, not only the Kohn--Sham wavefunctions but also…
We propose an energy-stable parametric finite element method (ES-PFEM) for simulating solid-state dewetting of thin films in two dimensions via a sharp-interface model, which is governed by surface diffusion and contact line (point)…
Molecular dynamics simulations are indispensable for exploring the behavior of atoms and molecules. Grounded in quantum mechanical principles, quantum molecular dynamics provides high predictive power but its computational cost is dominated…
For the purpose of high-fidelity aircraft cabin noise simulations during early design phases, we study three efficient solving approaches for the fully coupled finite element model of an aircraft fuselage segment. Obtaining an efficient…
This paper introduces a new platform to accelerate the modeling of complex aerothermochemical interactions in new turbomachines, turbo-reactors, to decarbonise chemical processes. While previous work has aerothermally demonstrated the…
Explicit expressions, for efficient application in engineering practice, are derived for generalized displacements and stresses in simply supported multi-layered wide plates and beams subjected to steady-state thermal and mechanical…
Progress in automatic control of thermal processes and real-time estimation of heat penetration into live tissue has long been limited by the difficulty of obtaining high-fidelity thermodynamic models. Traditionally, in complex…
Implicit electron-density solvation models based on joint density-functional theory offer a computationally efficient solution to the problem of calculating thermodynamic quantities of solvated systems from firstprinciples quantum…
A novel simulation framework has been developed in this study for the direct numerical simulation of the aerodynamic breakup of a vaporizing drop. The interfacial multiphase flow with phase change is resolved using a consistent geometric…
The accuracy of finite element solutions is closely tied to the mesh quality. In particular, geometrically nonlinear problems involving large and strongly localized deformations often result in prohibitively large element distortions. In…
We present a simulation workflow for efficient investigations of the interplay between 3D lithium-ion electrode microstructures and electrochemical performance, with emphasis on lithium plating. Our approach addresses several challenges.…
The interplay of electronic and nuclear degrees of freedom presents an outstanding problem in condensed matter physics and chemistry. Computational challenges arise especially for large systems, long time scales, in nonequilibrium, or in…
Amyloid filaments are associated with neurodegenerative diseases such as Alzheimer's and Parkinson's. Simplified models of amyloid aggregation are crucial because the original mass-action equations involve numerous variables, complicating…
Rigorous computer simulations of propagating electromagnetic fields have become an important tool for optical metrology and design of nanostructured optical components. A vectorial finite element method (FEM) is a good choice for an…
This work outlines a diffuse interface method for the study of fracture and fragmentation in ductile metals at high strain-rates in Eulerian finite volume simulations. The work is based on an existing diffuse interface method capable of…
In this article, we present an improved version of the PULSE method (Partition function Unsupervised Learning Sampling and Evaluation) for estimating the thermodynamic properties of chemically disordered compounds. The aim is to reduce the…