Related papers: AlphaPEM: an open-source dynamic 1D physics-based …
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.…
Continuum solvation models are becoming increasingly relevant in condensed matter simulations, allowing to characterize materials interfaces in the presence of wet electrified environments at a reduced computational cost with respect to all…
Molecular dynamics simulations demand an unprecedented combination of accuracy and scalability to tackle grand challenges in catalysis and materials design. To bridge this gap, we present AlphaNet, a local-frame-based equivariant model that…
Particle-in-cell methods couple mesh-based methods for the solution of continuum mechanics problems, with the ability to advect and evolve particles. They have a long history and many applications in scientific computing. However, they have…
A novel extension of a rapid compression machine (RCM), namely a Rapid Compression Expansion Machine (RCEM), is described and its use for studying chemical kinetics is demonstrated. Like conventional RCMs, the RCEM quickly compresses a…
The finite element simulation of dynamic wetting phenomena, requiring the computation of flow in a domain confined by intersecting a liquid-fluid free surface and a liquid-solid interface, with the three-phase contact line moving across the…
DIETER is an open-source power sector model designed to analyze future settings with very high shares of variable renewable energy sources. It minimizes overall system costs, including fixed and variable costs of various generation,…
We report on the investigation of an approach for modelling light transmission through systems consisting of several jointed optical fibres, in which the analytical modelling of the waveguides was replaced by Finite Element Modelling (FEM)…
PyMembrane is a software package for simulating liquid and elastic membranes using a discretisation of the continuum description based on unstructured triangulated two-dimensional meshes embedded in three-dimensional space. The package is…
The simulation of heat flow through heterogeneous material is important for the design of structural and electronic components. Classical analytical solutions to the heat equation PDE are not known for many such domains, even those having…
We present a new parallel spectral element solver, FNPF-SEM, for simulating linear and fully nonlinear potential flow-based water waves and their interaction with offshore structures. The tool is designed as a general-purpose wave model for…
Numerical modeling of proton exchange membrane fuel cells is at the verge of becoming predictive. A crucial requisite for this, though, is that material properties of the membrane-electrode assembly and their functional dependence on the…
Molecular dynamics simulations play an increasingly important role in the rational design of (nano)-materials and in the study of biomacromolecules. However, generating input files and realistic starting coordinates for these simulations is…
In this work, we investigate Vacuum-Packed Particle (VPP) dampers -- granular-core dampers offering tunable damping performance -- as a more sustainable alternative to conventional systems such as magnetorheological fluid dampers. A…
Simulating the cardiac function requires the numerical solution of multi-physics and multi-scale mathematical models. This underscores the need for streamlined, accurate, and high-performance computational tools. Despite the dedicated…
Predictive simulations and experimental design involving extreme aero-chemo-thermo-mechanical regimes require high-fidelity material representation across diverse physical states. However, data for metals, polymers, and propellants,…
We present an efficient B-spline finite element method (FEM) for cloth simulation. While higher-order FEM has long promised higher accuracy, its adoption in cloth simulators has been limited by its larger computational costs while…
Technologies based on the use of hydrogen are promising for future energy requirements in a more sustainable world. Consequently, modelling fuel cells is crucial, for instance, to optimize their control to achieve excellent performance, to…
Free energy perturbation (FEP) is frequently used to evaluate the free energy change of a biological process, e.g. the drug binding free energy or the ligand solvation free energy. Due to the sampling inefficiency, FEP is often employed…
Flow-sensitive type systems offer an elegant way to ensure memory-safety in programming languages. Unfortunately, their adoption in new or existing languages is often hindered by a painful effort to implement or integrate them into…