arXiv subjects

Matthias Ihme

Publications and source records attributed to Matthias Ihme.

At least 19 recordsLinked to original sources

arXiv2026

High-resolution in situ analysis of biomass pyrolysis by combining quantitative synchrotron $\mu$CT and 3D particle-resolved simulations

Understanding the coupling between transport, chemical kinetics, and structural response within solid fuel combustion requires in situ measurements at high spatial resolution. To examine the dynamics of biomass pyrolysis, we optimize synchrotron X-ray micro-computed tomography ($\mu$CT), and conduct 3D particle-resolved simulations. A micro-focused heating cell with controlled heating and flow rate is employed, achieving temperatures of up to 1240 K and 3D imaging at 3.24 $\mu$m spatial and sub-minute temporal resolutions. The pyrolysis of three biomass materials at sample heating rates of 10-14 K/min are examined. The $\mu$CT measurements capture pore deformation, cracking, anisotropic shrinkage, and provide simultaneous thermogravimetric and thermovolumetric analyses to examine specific secondary pyrolysis pathways. Complementary 3D simulations considering detailed kinetics and structural response reproduce the key trends observed, and identify deficiencies in capturing simultaneous mass and volume losses during pyrolysis.

physics.flu-dyn↗

arXiv2026

ShapeBench: A Scalable Benchmark and Diagnostic Suite for Standardized Evaluation in Aerodynamic Shape Optimization

Rapid progress in aerodynamic shape optimization (ASO) has outpaced currently-available standardized evaluation frameworks. Fair comparison requires a unified benchmark spanning diverse shape classes, objective formulations, and matched-budget state-of-the-art baselines. We introduce ShapeBench, an open-source ASO benchmark with a unified API spanning 103 tasks across eight shape categories and multiple optimization regimes. Each ShapeBench task includes a validated surrogate for fast search; when feasible, a high-fidelity Computational Fluid Dynamics (CFD) pipeline for final verification is available, enabling systematic fidelity-gap analysis. ShapeBench provides a reproducible protocol with well-configured baselines to compare fairly using a consistent budget metric, allowing for comparison among both classical and LLM-driven methods, including general-purpose optimizers and a new domain-specialized evolutionary LLM baseline, ShapeEvolve. Results on ShapeBench demonstrate substantial variance in optimizer rankings across shape categories and problem formulations, with mean pairwise Spearman $\rho = 0.013$, so single-task conclusions do not reliably generalize across problem classes. The benchmark is also far from saturation; classical methods are rarely applicable across all shape categories and tasks, further highlighting the need for more general-purpose approaches.

cs.LG↗

arXiv2025

Third-Body Stabilization of Supercritical CO2 in CO Oxidation: Development and Application of a ReaxFF Force Field for the CO/O/CO2 System

Supercritical CO2 (scCO2) plays a crucial role as a solvent in separation processes, advanced power cycles, and materials processing. Nonetheless, the atomistic comprehension of how the dense scCO2 matrix influences the fundamental reaction of carbon monoxide (CO) is still insufficiently explored. Experimental studies and molecular dynamics (MD) simulations frequently fail to detect the highly reactive, transient intermediates, such as atomic oxygen (O), that drive these reactions. To address this issue, we have developed a novel ReaxFF reactive force field for the CO2/CO/O system. The force field parameters were calibrated using density functional theory and second-order Moller-Plesset calculations to model CO2 crystal properties, intermolecular interactions, bond dissociation curves, and reaction energy barriers. The force field reproduces the cohesive energy of the CO2 crystal, the pressure characteristics of bulk scCO2, the equation-of-state behavior over a wide pressure-density range, the pressure dependence of the C-O bond length under compression, and the structural properties of liquid and scCO2, as documented by experiments, ab-initio MD, and prominent non-reactive models. The force field was subsequently applied to study the CO + O -> CO2 reaction. In a dilute environment, the reaction is inefficient as the newly formed CO2 rapidly dissociates due to excess kinetic and potential energy acquired from the exothermic reaction. Conversely, in a dense scCO2 environment, the surrounding matrix acts as an efficient third body, stabilizing the emerging CO2 product via molecular collisions. Statistical analysis confirms an average excess energy dissipation of 133.9 +/- 3.6 kcal/mol over 112.4 +/- 17.9 ps. Kinetic energy decomposition reveals that approximately 92% of the excess kinetic energy is stored in internal (rotational and vibrational) degrees of freedom.

cond-mat.mtrl-sci↗

arXiv2025

High-resolution simulations unravel intensification mechanisms of pyrocumulonimbus clouds

Pyrocumulonimbus (pyroCb) firestorms -- wildfire-generated thunderstorms -- can trigger rapid fire spread. However, the multi-physics nature of pyroCb has made their core mechanisms inaccessible to direct observation and previous simulation and prediction efforts. We introduce a new simulation capability with the first high-resolution, fully coupled simulations of a pyroCb, allowing us to unravel its life cycle governed by two opposing mechanisms. We show fuel moisture is an energy sink that attenuates fire intensity rather than fueling clouds, resolving a long-standing debate. Conversely, we identify the driver of rapid intensification: the Self-Amplifying Fire-Induced Recirculation (SAFIR) mechanism, where precipitation-induced downdrafts intensify the parent fire under weak winds. This work provides a new mechanistic framework for pyroCb prediction and demonstrates a transformative computational approach for previously intractable problems in environmental science.

physics.ao-ph↗

arXiv2025

Nanoscale Ultrafast Lattice Modulation with Hard X-ray Free Electron Laser

Understanding and controlling microscopic dynamics across spatial and temporal scales has driven major progress in science and technology over the past several decades. While ultrafast laser-based techniques have enabled probing nanoscale dynamics at their intrinsic temporal scales down to femto- and attoseconds, the long wavelengths of optical lasers have prevented the interrogation and manipulation of such dynamics with nanoscale spatial specificity. With advances in hard X-ray free electron lasers (FELs), significant progress has been made developing X-ray transient grating (XTG) spectroscopy, aiming at the coherent control of elementary excitations with nanoscale X-ray standing waves. So far, XTGs have been probed only at optical wavelengths, thus intrinsically limiting the achievable periodicities to several hundreds of nm. By achieving sub-femtosecond synchronization of two hard X-ray pulses at a controlled crossing angle, we demonstrate the generation of an XTG with spatial periods of 10 nm. The XTG excitation drives a thermal grating that drives coherent monochromatic longitudinal acoustic phonons in the cubic perovskite, SrTiO3 (STO). With a third X-ray pulse with the same photon energy, time-and-momentum resolved measurement of the XTG-induced scattering intensity modulation provides evidence of ballistic thermal transport at nanometer scale in STO. These results highlight the great potential of XTG for studying high-wave-vector excitations and nanoscale transport in condensed matter, and establish XTG as a powerful platform for the coherent control and study of nanoscale dynamics.

physics.optics↗

arXiv2024

A Staged Deep Learning Approach to Spatial Refinement in 3D Temporal Atmospheric Transport

High-resolution spatiotemporal simulations effectively capture the complexities of atmospheric plume dispersion in complex terrain. However, their high computational cost makes them impractical for applications requiring rapid responses or iterative processes, such as optimization, uncertainty quantification, or inverse modeling. To address this challenge, this work introduces the Dual-Stage Temporal Three-dimensional UNet Super-resolution (DST3D-UNet-SR) model, a highly efficient deep learning model for plume dispersion prediction. DST3D-UNet-SR is composed of two sequential modules: the temporal module (TM), which predicts the transient evolution of a plume in complex terrain from low-resolution temporal data, and the spatial refinement module (SRM), which subsequently enhances the spatial resolution of the TM predictions. We train DST3DUNet- SR using a comprehensive dataset derived from high-resolution large eddy simulations (LES) of plume transport. We propose the DST3D-UNet-SR model to significantly accelerate LES simulations of three-dimensional plume dispersion by three orders of magnitude. Additionally, the model demonstrates the ability to dynamically adapt to evolving conditions through the incorporation of new observational data, substantially improving prediction accuracy in high-concentration regions near the source. Keywords: Atmospheric sciences, Geosciences, Plume transport,3D temporal sequences, Artificial intelligence, CNN, LSTM, Autoencoder, Autoregressive model, U-Net, Super-resolution, Spatial Refinement.

cs.LG↗

arXiv2024

A Spectral Element Enrichment Wall-Model

We develop an enrichment wall-model within the spectral element method (SEM) framework for large-eddy simulations of wall-bounded flows. The method augments the polynomial solution in the wall-adjacent elements with an analytical law-of-the-wall enrichment function representing the mean velocity near the wall. In the solution representation, this enrichment function captures the large gradients in the boundary layer, which allows the polynomial modes to represent the turbulent fluctuations. The enriched solution is able to resolve the shear stress at the wall without any modification to the no-slip wall boundary conditions. The performance of the SEM enrichment wall-modeling approach is assessed in turbulent channel flow LES for a range of Reynolds numbers. The results show that the proposed method improves solution accuracy on under-resolved near-wall grids as compared to the traditional shear stress wall-models.

physics.flu-dyn↗

arXiv2024

FireBench: A High-fidelity Ensemble Simulation Framework for Exploring Wildfire Behavior and Data-driven Modeling

Background. Wildfire research uses ensemble methods to analyze fire behaviors and assess uncertainties. Nonetheless, current research methods are either confined to simple models or complex simulations with limits. Modern computing tools could allow for efficient, high-fidelity ensemble simulations. Aims. This study proposes a high-fidelity ensemble wildfire simulation framework for studying wildfire behavior, ML tasks, fire-risk assessment, and uncertainty analysis. Methods. In this research, we present a simulation framework that integrates the Swirl-Fire large-eddy simulation tool for wildfire predictions with the Vizier optimization platform for automated run-time management of ensemble simulations and large-scale batch processing. All simulations are executed on tensor-processing units to enhance computational efficiency. Key results. A dataset of 117 simulations is created, each with 1.35 billion mesh points. The simulations are compared to existing experimental data and show good agreement in terms of fire rate of spread. Computations are done for fire acceleration, mean rate of spread, and fireline intensity. Conclusions. Strong coupling between these 2 parameters are observed for the fire spread and intermittency. A critical Froude number that delineates fires from plume-driven to convection-driven is identified and confirmed with literature observations. Implications. The ensemble simulation framework is efficient in facilitating parametric wildfire studies.

physics.comp-ph↗

arXiv2024

Effect of Burn Parameters on PAH Emissions at Conditions Relevant for Prescribed Fires

Wildfire smoke is a health hazard as it contains a mixture of carcinogenic volatile compounds and fine particulate matter. In particular, exposure to polycyclic aromatic hydrocarbons (PAHs) is a major concern, since these compounds have been recognized as important contributors to the overall carcinogenic risk of smoke exposure. In this work, gas and particle-phase PAH emissions from the combustion of Eastern White Pine (pinus strobus) were quantified using time-of-flight mass spectrometry over a range of burn conditions representative of wildfires and prescribed fires. These experiments allow for controlling conditions of fuel moisture, heat flux, and oxygen concentration to understand their impact on PAH emissions. We find that optimal conditions for fuel moisture content of 20 - 30%, heat load onto the sample of 60 - 70 kW/m$^2$, and oxygen concentrations of the burn environment of 5 - 15% can reduce the emissions of the heavy molar weight PAHs by up to 77%. Our analysis shows that the relative carcinogenic risk can be reduced by more than 50% under optimal conditions, offering a way for reducing emission exposure from forest treatment activities.

physics.ao-ph↗

arXiv2024

Generalisation of the Spectral Difference scheme for the diffused-interface five equation model

The present work focuses on the generalisation of the Spectral Difference (SD) scheme to the reduced Baer-Nunziato system known as five-equation model for the simulation of two immiscible compressible fluids. This five equation model is considered with the additional Allen-Cahn regularisation to avoid both over-diffusion and over-thinning of the phase field representing the interface. Finally, in order to preserve contact discontinuities, in the reconstruction step of the spectral difference scheme, a change of variables from conservative to primitive is used. This approach is shown to be beneficial in avoiding pressure oscillations at material interfaces. An extensive series of numerical tests are proposed to assess accuracy and robustness of the present method. Both kinematic (Rider-Kothe vortex) and two-phase flow problems (Rayleigh-Taylor instability, shock-droplet interaction, Taylor-Green vortex) are considered.

physics.flu-dyn↗

arXiv2023

Turbulence in Focus: Benchmarking Scaling Behavior of 3D Volumetric Super-Resolution with BLASTNet 2.0 Data

Analysis of compressible turbulent flows is essential for applications related to propulsion, energy generation, and the environment. Here, we present BLASTNet 2.0, a 2.2 TB network-of-datasets containing 744 full-domain samples from 34 high-fidelity direct numerical simulations, which addresses the current limited availability of 3D high-fidelity reacting and non-reacting compressible turbulent flow simulation data. With this data, we benchmark a total of 49 variations of five deep learning approaches for 3D super-resolution - which can be applied for improving scientific imaging, simulations, turbulence models, as well as in computer vision applications. We perform neural scaling analysis on these models to examine the performance of different machine learning (ML) approaches, including two scientific ML techniques. We demonstrate that (i) predictive performance can scale with model size and cost, (ii) architecture matters significantly, especially for smaller models, and (iii) the benefits of physics-based losses can persist with increasing model size. The outcomes of this benchmark study are anticipated to offer insights that can aid the design of 3D super-resolution models, especially for turbulence models, while this data is expected to foster ML methods for a broad range of flow physics applications. This data is publicly available with download links and browsing tools consolidated at https://blastnet.github.io.

cs.LG↗

arXiv2023

Accelerating large-eddy simulations of clouds with Tensor Processing Units

Clouds, especially low clouds, are crucial for regulating Earth's energy balance and mediating the response of the climate system to changes in greenhouse gas concentrations. Despite their importance for climate, they remain relatively poorly understood and are inaccurately represented in climate models. A principal reason is that the high computational expense of simulating them with large-eddy simulations (LES) has inhibited broad and systematic numerical experimentation and the generation of large datasets for training parametrization schemes for climate models. Here we demonstrate LES of low clouds on Tensor Processing Units (TPUs), application-specific integrated circuits that were originally developed for machine learning applications. We show that TPUs in conjunction with tailored software implementations can be used to simulate computationally challenging stratocumulus clouds in conditions observed during the Dynamics and Chemistry of Marine Stratocumulus (DYCOMS) field study. The TPU-based LES code successfully reproduces clouds during DYCOMS and opens up the large computational resources available on TPUs to cloud simulations. The code enables unprecedented weak and strong scaling of LES, making it possible, for example, to simulate stratocumulus with $10\times$ speedup over real-time evolution in domains with a $34.7~\mathrm{km} \times 53.8~\mathrm{km}$ horizontal cross section. The results open up new avenues for computational experiments and for substantially enlarging the sample of LES available to train parameterizations of low clouds.

physics.ao-ph↗

arXiv2023

A High-resolution Large-eddy Simulation Framework for Wildland Fire Predictions using TensorFlow

As the impact of wildfires has become increasingly more severe over the last decades, there is continued pressure for improvements in our ability to predict wildland fire behavior over a wide range of conditions. One approach towards this goal is through coupled fire/atmosphere modeling tools. While significant progress has been made on advancing their physical fidelity, existing modeling tools have not taken full advantage of emerging programming paradigms and computing architectures to enable high-resolution wildfire simulations. By addressing this gap, this work presents a new wildfire simulation framework that enables landscape-scale wildfire simulations with physical representation of the combustion at affordable computational cost. This is achieved by developing a coupled fire/atmosphere model in the TensorFlow programming paradigm, which enables highly efficient and scalable computations on Tensor Processing Unit (TPU) hardware architecture. To validate this simulation framework and demonstrate its efficiency, simulations of the prescribed fire experiment FireFlux II (Clements et al., 2019) are performed. By considering a parametric study on the mesh resolution, we show that the global quantities such as volumetric heat release and fire-spread rate are insensitive to the horizontal mesh resolution within a range between 0.5 m and 2 m, which is sufficient for predicting fire intermittency and dynamic fire properties associated with fine-scale turbulent structures in the atmospheric boundary layer.

physics.flu-dyn↗

arXiv2023

A high-order diffused-interface approach for two-phase compressible flow simulations using a Discontinuous Galerkin framework

A diffused-interface approach based on the Allen-Cahn phase field equation is developed within a high-order Discontinuous Galerkin framework. The interface capturing technique is based on the balance between explicit diffusion and sharpening terms in the phase field equation, where the former term involves the computation of the local interface normal vectors. Due to the well-known Gibbs phenomenon encountered in high-order discretisations of steep profiles such as shocks and/or interfaces, the accurate evaluation of the normal vector requires special consideration. To this end, a non-linear preconditioning strategy is proposed in this work where an additional smooth level-set function advected by the velocity field is used for the evaluation of the normal vectors. It is shown that for appropriate choices of numerical fluxes and parameters of the model, the phase field remains bounded without any need for explicit regularisation. The proposed diffused-interface technique is implemented within a five equation model for fully compressible two-phase flows. In order to preserve isolated interfaces, a quasi-conservative discretisation of the five equation model is employed. A series of numerical experiments of increasing complexity are performed in order to assess the accuracy and robustness of the developed methodology, including two-phase flows involving viscous effects, gravitational forces, and surface tension.

physics.flu-dyn↗

arXiv2022

Reaction Nanoscopy of Ion Emission from Sub-wavelength Propanediol Droplets

Droplets provide unique opportunities for the investigation of laser-induced surface chemistry. Chemical reactions on the surface of charged droplets are ubiquitous in nature and can provide critical insight into more efficient processes for industrial chemical production. Here, we demonstrate the application of the reaction nanoscopy technique to strong-field ionized nanodroplets of propanediol (PDO). The technique's sensitivity to the near-field around the droplet allows for the in-situ characterization of the average droplet size and charge. The use of ultrashort laser pulses enables control of the amount of surface charge by the laser intensity. Moreover, we demonstrate the surface chemical sensitivity of reaction nanoscopy by comparing droplets of the isomers 1,2-PDO and 1,3-PDO in their ion emission and fragmentation channels. Referencing the ion yields to gas-phase data, we find an enhanced production of methyl cations from droplets of the 1,2-PDO isomer. Density functional theory simulations support that this enhancement is due to the alignment of 1,2-PDO molecules on the surface. The results pave the way towards spatio-temporal observations of charge dynamics and surface reactions on droplets in pump-probe studies.

physics.chem-ph↗

arXiv2022

Recurrent Convolutional Deep Neural Networks for Modeling Time-Resolved Wildfire Spread Behavior

The increasing incidence and severity of wildfires underscores the necessity of accurately predicting their behavior. While high-fidelity models derived from first principles offer physical accuracy, they are too computationally expensive for use in real-time fire response. Low-fidelity models sacrifice some physical accuracy and generalizability via the integration of empirical measurements, but enable real-time simulations for operational use in fire response. Machine learning techniques offer the ability to bridge these objectives by learning first-principles physics while achieving computational speedup. While deep learning approaches have demonstrated the ability to predict wildfire propagation over large time periods, time-resolved fire-spread predictions are needed for active fire management. In this work, we evaluate the ability of deep learning approaches in accurately modeling the time-resolved dynamics of wildfires. We use an autoregressive process in which a convolutional recurrent deep learning model makes predictions that propagate a wildfire over 15 minute increments. We demonstrate the model in application to three simulated datasets of increasing complexity, containing both field fires with homogeneous fuel distribution as well as real-world topologies sampled from the California region of the United States. We show that even after 100 autoregressive predictions representing more than 24 hours of simulated fire spread, the resulting models generate stable and realistic propagation dynamics, achieving a Jaccard score between 0.89 and 0.94 when predicting the resulting fire scar.

cs.LG↗

arXiv2022

The Bearable Lightness of Big Data: Towards Massive Public Datasets in Scientific Machine Learning

In general, large datasets enable deep learning models to perform with good accuracy and generalizability. However, massive high-fidelity simulation datasets (from molecular chemistry, astrophysics, computational fluid dynamics (CFD), etc. can be challenging to curate due to dimensionality and storage constraints. Lossy compression algorithms can help mitigate limitations from storage, as long as the overall data fidelity is preserved. To illustrate this point, we demonstrate that deep learning models, trained and tested on data from a petascale CFD simulation, are robust to errors introduced during lossy compression in a semantic segmentation problem. Our results demonstrate that lossy compression algorithms offer a realistic pathway for exposing high-fidelity scientific data to open-source data repositories for building community datasets. In this paper, we outline, construct, and evaluate the requirements for establishing a big data framework, demonstrated at https://blastnet.github.io/, for scientific machine learning.

cs.LG↗

arXiv2022

Next Day Wildfire Spread: A Machine Learning Data Set to Predict Wildfire Spreading from Remote-Sensing Data

Predicting wildfire spread is critical for land management and disaster preparedness. To this end, we present `Next Day Wildfire Spread,' a curated, large-scale, multivariate data set of historical wildfires aggregating nearly a decade of remote-sensing data across the United States. In contrast to existing fire data sets based on Earth observation satellites, our data set combines 2D fire data with multiple explanatory variables (e.g., topography, vegetation, weather, drought index, population density) aligned over 2D regions, providing a feature-rich data set for machine learning. To demonstrate the usefulness of this data set, we implement a neural network that takes advantage of the spatial information of this data to predict wildfire spread. We compare the performance of the neural network with other machine learning models: logistic regression and random forest. This data set can be used as a benchmark for developing wildfire propagation models based on remote sensing data for a lead time of one day.

cs.CV↗