Computational Physics
Continuum damage mechanics (CDM) is a popular framework for modelling crack propagation in solids. The CDM uses a damage parameter to quantitatively assess what one loosely calls `material degradation'. While this parameter is sometimes…
Accurate prediction of wind flow fields in urban canopies is crucial for ensuring pedestrian comfort, safety, and sustainable urban design. Traditional methods using wind tunnels and Computational Fluid Dynamics, such as Large-Eddy…
In this paper, we address the challenge of accurately calculating droplet/bubble properties (e.g., volume, number) in diffuse-interface two-phase flow simulations. Currently, flood-fill algorithms can truncate a significant portion of the…
The Biot-Savart law is relevant in physical contexts including electromagnetism and fluid dynamics. In the latter case, when the rotation of a fluid is confined to a set of very thin vortex filaments, this law describes the velocity field…
Drag forces on particles in random assemblies can be accurately estimated through particle-resolved direct numerical simulations (PR-DNS). Despite its limited applicability to relatively small assemblies, data obtained from PR-DNS has been…
A family of conservative schemes for the axisymmetric contact smoothed particle hydrodynamics (CSPH) method, which ensure the accuracy and stability in modeling of complex multi-material flows of compressible media, is introduced. Among…
Quantum nanostructures offer crucial applications in electronics, photonics, materials, drugs, etc. For accurate design and analysis of nanostructures and materials, simulations of the Schrodinger or Schrodinger-like equation are always…
Algorithmic efficiency is essential to reducing energy and time usage for computational problems. Optimizing efficiency is important for tasks involving multiple resources, for example in stochastic calculations where the size of the random…
A new family of Gaussian-type SIGMA basis sets, termed reduced SIGMA basis sets, is introduced and preliminarily tested. Sharing the same composition as Dunning basis sets, they enhance performance by reducing linear dependencies in large…
In this work, we present RePlaChem, a software library for reducing detailed large-scale plasma chemical mechanisms to smaller skeletal ones. The library parses a plasma chemical mechanism in the well-established format compatible with the…
The Molten Salt Fast Reactor (MSFR) is one of the six GEN-IV reactor designs. In the MSFR, the liquid fuel is the coolant, which moves throughout the primary circuit. This complex phenomenology requires multiphysics modeling. In the present…
Achieving efficient and accurate simulation of the radiative transfer has long been a research challenge. Here we introduce the general synthetic iterative scheme as an easy-to-implement approach to address this issue. First, a macroscopic…
Partial differential equations (PDEs) are fundamental to modeling complex and nonlinear physical phenomena, but their numerical solution often requires significant computational resources, particularly when a large number of forward full…
Clustering techniques are consolidated as a powerful strategy for analyzing the extensive data generated from molecular modeling. In particular, some tools have been developed to cluster configurations from classical simulations with a…
This paper advances the use of physics-informed neural networks (PINNs) architectures to address moving interface problems via the level set method. Originally developed for other PDE-based problems, we particularly leverage PirateNet's…
Molecular dynamics (MD)-based path sampling algorithms are a very important class of methods used to study the energetics and kinetics of rare (bio)molecular events. They sample the highly informative but highly unlikely reactive…
We present Hotspice, a Monte Carlo simulation software designed to capture the dynamics and equilibrium states of Artificial Spin Ice (ASI) systems with both in-plane (IP) and out-of-plane (OOP) geometries. An Ising-like model is used where…
Equations of State model relations between thermodynamic variables and are ubiquitous in scientific modelling, appearing in modern day applications ranging from Astrophysics to Climate Science. The three desired properties of a general…
Biophysical models describing complex, cellular phenomena typically include systems of nonlinear differential equations with many free parameters. While experimental measurements can fix some parameters, those describing internal cellular…
In this paper, we study the construction of structural models for the description of substitutional defects in crystalline materials. Predicting and designing the atomic structures in such systems is highly challenging due to the…