Causality-Respecting Adaptive Refinement for PINNs: Enabling Precise Interface Evolution in Phase Field ModelingPhysics-informed neural networks (PINNs) have emerged as a powerful tool for solving physical systems described by partial differential equations (PDEs). However, their accuracy in dynamical systems,…Wei Wang, Tang Paai Wong, Haihui Ruan et al.·Oct 26, 2024SaveLearn
A new calculation method using pathlines for delayed neutron precursors in liquid nuclear fuelsIn nuclear reactors, Delayed Neutron Precursors (DNPs) are important for reactor safety and operation. In liquid nuclear fuels, DNPs are transported by the flow, and an advection-reaction balance…Mathis Caprais, André Bergeron, Nathan Greiner et al.·Oct 25, 2024SaveLearn
eminus -- Pythonic electronic structure theoryIn current electronic structure research endeavors such as warm dense matter or machine learning applications, efficient development necessitates non-monolithic software, providing an extendable and…Wanja Timm Schulze, Sebastian Schwalbe, Kai Trepte et al.·Oct 25, 2024SaveLearn
Rewrite it in Rust: A Computational Physics Case StudySurveys of computational science show that many scientists use languages like C and C++ in order to write code for scientific computing, especially in scenarios where performance is a key factor. In…Willow Veytsman, Shuang Zhai, Chen Ding et al.·Oct 24, 2024SaveLearn
Combustion Instabilities in Complex Chamber Geometries of Solid Propellant Rocket MotorsHigh-frequency combustion instabilities can lead to significant fluctuations in chamber pressure, affecting the structural integrity and performance of solid rocket motors. Since these instabilities…Juan M. Tizón, Antoni M. Barredo·Oct 24, 2024SaveLearn
Advanced simulations with PLUMED: OPES and Machine Learning Collective VariablesMany biological processes occur on time scales longer than those accessible to molecular dynamics simulations. Identifying collective variables (CVs) and introducing an external potential to…Enrico Trizio, Andrea Rizzi, Pablo M. Piaggi et al.·Oct 23, 2024SaveLearn
Phase-field models for ductile fatigue fractureFatigue fracture is one of the main causes of failure in structures. However, the simulation of fatigue crack growth is computationally demanding due to the large number of load cycles involved.…Martha Kalina, Tom Schneider, Haim Waisman et al.·Oct 23, 2024SaveLearn
Univariate Conditional Variational Autoencoder for Morphogenic Patterns Design in Frontal Polymerization-Based ManufacturingUnder some initial and boundary conditions, the rapid reaction-thermal diffusion process taking place during frontal polymerization (FP) destabilizes the planar mode of front propagation, leading to…Qibang Liu, Pengfei Cai, Diab Abueidda et al.·Oct 23, 2024SaveLearn
Indenting fractal-edged elastic materialsSurface roughness plays a crucial role in the accuracy of indentation experiments used to measure the elastic properties of materials. In this study, we present a computational analysis of how…D. F. S. Costa, J. H. M Pontes, W. P. Ferreira et al.·Oct 23, 2024SaveLearn
A vector Helmholtz electromagnetic wave propagator for inhomogeneous mediaThe vector electric-field Helmholtz equation, containing cross-polarization terms, is factored to produce both pseudo-differential and exponential operator forms of a three-dimensional, one-way,…Laurence Keefe, Austin McDaniel, Max Cubillos et al.·Oct 22, 2024SaveLearn
Multi-Group Maximum Entropy Method: Modeling Translational Non-EquilibriumThe most rigorous physical description of non-equilibrium gas dynamics is rooted in the numerical solution of the Boltzmann equation. Yet, the large number of degrees of freedom and the wide range of…Anthony Chang, Narendra Singh, Marco Panesi·Oct 22, 2024SaveLearn
Everything everywhere all at once: a probability-based enhanced sampling approach to rare eventsThe problem of studying rare events is central to many areas of computer simulations. In a recent paper [Kang, P., et al., Nat. Comput. Sci. 4, 451-460, 2024], we have shown that a powerful way of…Enrico Trizio, Peilin Kang, Michele Parrinello·Oct 22, 2024SaveLearn
An evaluation of machine learning/molecular mechanics end-state corrections with mechanical embedding to calculate relative protein-ligand binding free energiesThe development of machine-learning (ML) potentials offers significant accuracy improvements compared to molecular mechanics (MM) because of the inclusion of quantum-mechanical effects in molecular…Johannes Karwounopoulos, Mateusz Bieniek, Zhiyi Wu et al.·Oct 22, 2024SaveLearn
A Reduced Order Model for Finite Element Method in Time Domain Electromagnetic SimulationsTime domain simulations of electromagnetic problems are highly valuable in engineering applications, as they allow for the analysis of transient behavior and broadband responses. These simulations…Ruth Medeiros, Valentin de la Rubia·Oct 21, 2024SaveLearn
Rectangular finite elements for modeling the mechanical behavior of auxetic materialsThis paper is devoted to the exploration of rectangular finite elements' ability to model the stress-strain state of isotropic and orthotropic materials with a negative Poisson's ratio, known as…A. V. Mazaev·Oct 21, 2024SaveLearn
An Efficient Monte Carlo Simulation for Radiation Transport Based on Global Optimal Reference FieldThe reference field method, known as the difference formulation, is a key variance reduction technique for Monte Carlo simulations of thermal radiation transport problems. When the material…Minsheng Huang, Ruo Li, Kai Yan et al.·Oct 21, 2024SaveLearn
SK-PINN: Accelerated physics-informed deep learning by smoothing kernel gradientsThe automatic differentiation (AD) in the vanilla physics-informed neural networks (PINNs) is the computational bottleneck for the high-efficiency analysis. The concept of derivative discretization…Cunliang Pan, Chengxuan Li, Yu Liu et al.·Oct 20, 2024SaveLearn
Improved Velocity-Verlet Algorithm for the Discrete Element MethodThe Discrete Element Method is widely employed for simulating granular flows, but conventional integration techniques may produce unphysical results for simulations with static friction when particle…Dhairya R. Vyas, Julio M. Ottino, Richard M. Lueptow et al.·Oct 18, 2024SaveLearn
Modeling of shock wave passage through porous copper using moving window technique and kernel gradient correction in smoothed particle hydrodynamics methodThis paper introduces a novel methodology for modeling stationary shock waves in porous materials, which employs the recently developed moving window technique. The core of this method is the…G. D. Rublev, S. A. Murzov·Oct 18, 2024SaveLearn
A dual physics-informed neural network for topology optimizationWe propose a novel dual physics-informed neural network for topology optimization (DPNN-TO), which merges physics-informed neural networks (PINNs) with the traditional SIMP-based topology…Ajendra Singh, Souvik Chakraborty, Rajib Chowdhury·Oct 18, 2024SaveLearn
A Robust and Efficient Multi-physics Numerical System for Intensive Blast Wave Propagation in Complex EnvironmentsWe establish a high-resolution, high-performance, and high-confidence compressible multiphysics system in a Cartesian grid with irregular boundary topologies to simulate intensive blast waves…Minsheng Huang, Pan Wang, Chengbao Yao et al.·Oct 18, 2024SaveLearn
Polygon-based unified Fourier-modal approach for diffractive optics simulationsIn this article, we derive a theoretical formalism that unifies the rigorous coupled wave analysis and the dynamical diffraction theory. Based on this formalism, we design a computational approach…K. V. Nikolaev, V. Soltwisch, M. A. Botchev et al.·Oct 18, 2024SaveLearn
On the new and accurate (Goudsmit-Saunderson) model for describing e-/e+ multiple Coulomb scattering (Geant4 Technical Note)A new model, for the accurate simulation of multiple Coulomb scattering (MSC) of e-/e+, has been implemented in Geant4 recently and made available with version Geant4-10.4. The model is based on…Mihaly Novak·Oct 17, 2024SaveLearn
Differential Shape Optimization with Image Representation for Photonic DesignWe propose a general framework for differentiating shapes represented in binary images with respect to their parameters. This framework functions as an automatic differentiation tool for shape…Zhaocheng Liu, Jim Bonar·Oct 16, 2024SaveLearn
Numerical Investigation of Radiative Transfers Interactions with Material Ablative Response for Hypersonic Atmospheric EntryRadiative transfer interactions with material ablation are critical contributors to vehicle heating during high-altitude, high-velocity atmospheric entry. However, the inherent complexity of fully…Vincent Le Maout, Sung Min Jo, Alessandro Munafò et al.·Oct 16, 2024SaveLearn