Search arXivSearch

arXiv · 2601.15497

Convolutional LSTM Surrogate for Mesoscale Hydrocode Simulations of Granular Wave Propagation

Abstract

Granular materials subjected to impact loading exhibit highly heterogeneous spatiotemporal dynamics governed by wave propagation, pore collapse, and grain-scale rearrangements. Mesoscale hydrocodes resolve these processes but are computationally expensive, limiting their use in parametric studies and uncertainty quantification. In this work, we develop a convolutional Long Short-Term Memory (ConvLSTM) neural network as a spatiotemporal surrogate for mesoscale simulations of weak shock propagation in granular media. Using two-dimensional hydrocode simulations as training data, we first consider a simplified "billiard break" problem in which a cue ball impacts a cluster of nine circular balls, all deformable. Sequences of pressure-field images serve as input-output pairs for a sequence-to-sequence ConvLSTM, which is trained to predict future frames from a short history. We compare several architectures and show that a relatively compact encoder-decoder ConvLSTM accurately reproduces the propagation of the pressure wave and the resulting particle motion for an unseen combination of cue-ball position and impact velocity. As a proof-of-concept extension, we apply the same ConvLSTM framework to previously published mesoscale simulations of weak shock compaction in a granular ensemble. When evaluated at piston impact speeds that were completely withheld from training, the surrogate captures the position and shape of the compaction front and its dependence on impact speed, while smoothing fine pore-scale details in the highly compacted region as expected. These results demonstrate that ConvLSTM models can serve as satisfactory surrogates for spatiotemporal mesoscale simulations of granular wave propagation, enabling accelerated exploration of parameter space and laying the groundwork for physics-informed, mesoscale simulations of granular materials under shock loading.

Explore related subjects

Keep this discovery

Explore connections, maps & timelines

BibTeXRIS

Kathleen Winona Vian Martinus, Sushan Nakarmi, Dawa Seo, Nitin Pandurang Daphalapurkar. 2026-01-21. Convolutional LSTM Surrogate for Mesoscale Hydrocode Simulations of Granular Wave Propagation. https://arxiv.org/abs/2601.15497

Cite the original work for its findings. Save a collection to share your selection of sources.

KEEP EXPLORING

Related papers

Bi-Hamiltonian in Semiflexible Polymers built upon Overdamping Process

Quantifying the interaction between a system of interest and its ambient conditions, the memory effect links the states of two distinct Hamiltonians: one for the target system and one for the environment. In this paper, we propose the diffusion process derived from the Smoluchowski equation that can derive the evolution process described by the memory effect integration in a non Markovian regime. The Smoluchowski picture, within the framework of stochastic thermodynamics, justifies a diffusion process incorporated into the equations of motion, and the result of the derivation enables a coarse-grained molecular dynamics simulation with the modified equation of motion to reproduce attenuation from collisions between single walled carbon nanotubes (SWCNTs) under far from equilibrium conditions. The results of the numerical experiments on the collision confirm that heat diffusion compensates for the correlated momentum arising from the memory effect between the two Hamiltonians in both equilibrium and far from equilibrium states.

physics.comp-ph

Translation of transient acoustic fields

A method is presented for the translation of acoustic field data from a source to a target region. Field data are represented as spherical harmonic expansions on spheres surrounding the source and target regions respectively and expansions are translated using a ``point and shoot'' method using the Kirchhoff--Helmholtz integral to carry out an axial translation from one sphere to the other. The principal motivation for the method is its use in a time-domain Fast Multipole Method, and test cases reflective of this application are presented. The method converges to six digits for appropriate values of parameters and for the values of $N$ considered here computational effort scales approximately as $N^{2}$ where $N$ is the order of spherical harmonic expansion for the field data. The method is causal and thus avoids artifacts generated in methods which are not based on intrinsically causal formulations.

physics.comp-ph

Learning continuous reaction paths for transition-state prediction

Transition states are defined by reaction pathways, yet most machine-learning methods predict them as isolated geometries. We introduce MARC-TS, a two-stage framework that learns a continuous, endpoint-conditioned path, queries it at any resolution and uses local path context to refine a transition-state candidate. We construct T1x-IRC-8K, a dataset of 8,209 reactions and 1,088,725 path-resolved geometries. On held-out reactions, the path model reduced complete-path error by 48.4% relative to endpoint interpolation, and the localizer achieved a mean aligned structural error of 0.127 Å. Quantum-chemical optimization and vibrational analysis yielded 405 frequency-confirmed first-order saddle-point candidates from 410 predictions. In a 100-reaction nudged elastic band comparison, learned-path initialization reached a joint geometry-and-force target for 66% of reactions, compared with 12% for geometric interpolation after 100 optimizer steps. By treating the path as a reusable representation rather than an auxiliary output, MARC-TS connects transition-state prediction, mechanistic interpretation and quantum-chemical refinement.

physics.comp-ph