A Reformulation of UVN-Flash for Multicomponent Two-Phase Systems with Application to CO2-rich Mixture Transport in PipelinesPipeline transport of dense-phase CO2-rich mixtures is a crucial component in carbon capture and storage (CCS). Accurate modeling requires coupling of fluid dynamics and thermodynamics, especially…Pardeep Kumar, Patricio I. Rosen Esquivel·Sep 25, 2025SaveLearn
MolCluster: Integrating Graph Neural Network with Community Detection for Coarse-Grained MappingCoarse-grained (CG) modeling simplifies molecular systems by mapping groups of atoms into representative units. However, traditional CG approaches rely on fixed mapping rules, which limit their…Zhixuan Zhong, Linbo Ma, Jian Jiang·Sep 25, 2025SaveLearn
Examining the robustness of Physics-Informed Neural Networks to noise for Inverse ProblemsApproximating solutions to partial differential equations (PDEs) is fundamental for the modeling of dynamical systems in science and engineering. Physics-informed neural networks (PINNs) are a recent…Aleksandra Jekic, Afroditi Natsaridou, Signe Riemer-Sørensen et al.·Sep 24, 2025SaveLearn
Physics-Informed Field Inversion for Sparse Data AssimilationData-driven methods keep increasing their popularity in engineering applications, given the developments in data analysis techniques. Some of these approaches, such as Field Inversion Machine…Levent Ugur, Beckett Y. Zhou·Sep 23, 2025SaveLearn
3D Blocking for Matrix-free Smoothers in 2D Variable-Viscosity Stokes Equations with Applications to GeodynamicsWe present the design, implementation, and evaluation of optimized matrix-free stencil kernels for multigrid smoothing in the incompressible Stokes equations with variable viscosity, motivated by…Marcel Ferrari, Cyrill Püntener, Alexander Sotoudeh et al.·Sep 23, 2025SaveLearn
A failure mode dependent continuum damage model for laminated composites with optimized model parameters : Application to curved beamsIn this article, a failure mode dependent and thermodynamically consistent continuum damage model with polynomial-based damage hardening functions is proposed for continuum damage modeling of…Shubham Rai, Badri Prasad Patel·Sep 23, 2025SaveLearn
STable AutoCorrelation Integral Estimator (STACIE): Robust and accurate transport properties from molecular dynamics simulationsSTACIE (STable AutoCorrelation Integral Estimator) is a novel algorithm and Python package that delivers robust, uncertainty-aware estimates of autocorrelation integrals from time-correlated data.…Gözdenur Toraman, Dieter Fauconnier, Toon Verstraelen·Sep 23, 2025SaveLearn
Mass-Zero constrained molecular dynamics for electrostatic interactionsOptimal exploitation of supercomputing resources for the evaluation of electrostatic forces remains a challenge in molecular dynamics simulations of very large systems. The most efficient methods are…Federica Troni, Davide Grassano, Jayashree Narayan et al.·Sep 22, 2025SaveLearn
Physically consistent predictive reduced-order modeling by enhancing Operator Inference with state constraintsNumerical simulations of complex multiphysics systems, such as char combustion considered herein, yield numerous state variables that inherently exhibit physical constraints. This paper presents a…Hyeonghun Kim, Boris Kramer·Sep 21, 2025SaveLearn
Semi-Analytic Solutions to the Noh Problem with a Black Box Equation of StateThe objective of this paper is to derive a method of constructing semi-analytic solutions to the Noh Problem when the equation of state (EoS) is a black box. Such solutions can be used for…Seth Gerberding, Jeff Peterson, Jim Ferguson et al.·Sep 20, 2025SaveLearn
Topology optimization of cathode gas channel layout in advanced proton exchange membrane fuel cellsThe proton exchange membrane fuel cell (PEMFC) output relies on the transport behavior within the cathode gas channels. Current designs remain inadequate as they often rely on heuristic modifications…Zahra Kazemi, Kamran Behdinan·Sep 20, 2025SaveLearn
What does it mean for a system to compute?Many real-world dynamic systems, both natural and artificial, are understood to be performing computations. For artificial dynamic systems, explicitly designed to perform computation - such as…David H. Wolpert, Jan Korbel·Sep 19, 2025SaveLearn
A molecular rotor driven by an electric field on grapheneWe propose a scheme for driving a dipolar molecular rotor to rotate continuously by applying an external electric field: the dipolar rotor is fixed on a graphene sheet via a metal atom to facilitate…Wanxing Lin, Xiaobo Li, Yan-Ling Zhao·Sep 17, 2025SaveLearn
A reduced-order derivative-informed neural operator for subsurface fluid-flowNeural operators have emerged as cost-effective surrogates for expensive fluid-flow simulators, particularly in computationally intensive tasks such as permeability inversion from time-lapse seismic…Jeongjin Park, Grant Bruer, Huseyin Tuna Erdinc et al.·Sep 17, 2025SaveLearn
A comparative analysis of the effect of bobbin topography in the transmission performance capability of Hybrid corrugated plane type transmission surface for MR ClutchesMagneto-Rheological (MR) fluid based devices work on the principle of changing the rheological properties of MR fluid (MRF) using magnetic field excitation generated from an electromagnet. The…Loyad Joseph Losan, Saddala Reddy Tharun, Jithin Vijaykumar et al.·Sep 17, 2025SaveLearn
Enhancement of torque transmission capability in Magneto-Rheological fluid-based Clutch using novel hybrid corrugated plane transmission surface strategyIn an increased automated world, miniaturization is the key to widespread deployment of advanced technologies. Enhancing the torque transmissibility by abiding to the spatial constraints imposed by…Jithin Vijaykumar, Loyad Joseph Losan, Saddala Reddy Tharun et al.·Sep 16, 2025SaveLearn
From higher-order moments to time correlation functions in strongly correlated systems: A DMRG-based memory kernel coupling theoryWe introduce a hybrid approach for computing dynamical observables in strongly correlated systems using higher-order moments. This method integrates memory kernel coupling theory (MKCT) with the…Yunhao Liu, Wenjie Dou·Sep 16, 2025SaveLearn
Benchmarking thermostat algorithms in molecular dynamics simulations of a binary Lennard-Jones glass-former modelA systematic comparison was carried out to assess the influence of representative thermostat methods in constant-temperature molecular dynamics simulations. The thermostat schemes considered include…Kumpei Shiraishi, Emi Minamitani, Kang Kim·Sep 16, 2025SaveLearn
Quantifying Local Point-Group-Symmetry Order in Complex Particle SystemsCrystals and other condensed phases are defined primarily by their inherent symmetries, which play a crucial role in dictating their structural properties. In crystallization studies, local order…Domagoj Fijan, Maria R. Ward Rashidi, Jenna Bradley et al.·Sep 16, 2025SaveLearn
Integrated Software/Hardware Execution Models for High-Accuracy Methods in ChemistryThe effective deployment and application of advanced methodologies for quantum chemistry is inherently linked to the optimal usage of emerging and highly diversified computational resources. This…Nicholas Bauman, Ajay Panyala, Libor Veis et al.·Sep 15, 2025SaveLearn
AiiDA-TrainsPot: Towards automated training of neural-network interatomic potentialsCrafting neural-network interatomic potentials (NNIPs) remains a complex task, demanding specialized expertise in both machine learning and electronic-structure calculations. Here, we introduce…Davide Bidoggia, Nataliia Manko, Maria Peressi et al.·Sep 15, 2025SaveLearn
A Phase Field Formulation of Frictional Sliding Contact for 3D Fully Eulerian Fluid Structure InteractionsFrictional sliding contact in hydrodynamic environments can be found in a range of engineering applications. Accurate modeling requires an integrated numerical framework capable of resolving large…Biswajeet Rath, Rajeev K. Jaiman·Sep 15, 2025SaveLearn
Physical embedding machine learning force fields for organic systemsMachine learning force fields possess unprecedented potential in achieving both accuracy and efficiency in molecular simulations. Nevertheless, their application in organic systems is often hindered…Junbao Hu, Dingyu Hou, Jian Jiang·Sep 12, 2025SaveLearn
Supervised and unsupervised learning with numerical computation for the Wolfram cellular automataThe local rules of Wolfram cellular automata with one-dimensional three-cell neighborhoods are represented by eight-bit binary that encode deterministic update rules. These automata are widely…Kui Tuo, Shengfeng Deng, Yuxiang Yang et al.·Sep 12, 2025SaveLearn
An Improved Rapid Performance Analysis Model for Solenoidal Magnetic Radiation ShieldsAstronauts participating in deep-space exploration missions will be exposed to significantly greater amounts of radiation than is typically encountered on Earth or in low Earth orbit (LEO), which…Joseph L. Hesse-Withbroe, Katya S. Arquilla·Sep 10, 2025SaveLearn