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At least 343 records · Page 19

A computer code for multiphase all-speed transient flows in complex geometries. MAST version 1.0

The operation of the MAST code, which computes transient solutions to the multiphase flow equations applicable to all-speed flows, is described. Two-phase flows are formulated based on the Eulerian-Lagrange scheme in which the continuous phase is described by the Navier-Stokes equation (or Reynolds equations for turbulent flows). Dispersed phase is formulated by a Lagrangian tracking scheme. The numerical solution algorithms utilized for fluid flows is a newly developed pressure-implicit algorithm based on the operator-splitting technique in generalized nonorthogonal coordinates. This operator split allows separate operation on each of the variable fields to handle pressure-velocity coupling. The obtained pressure correction equation has the hyperbolic nature and is effective for Mach numbers ranging from the incompressible limit to supersonic flow regimes. The present code adopts a nonstaggered grid arrangement; thus, the velocity components and other dependent variables are collocated at the same grid. A sequence of benchmark-quality problems, including incompressible, subsonic, transonic, supersonic, gas-droplet two-phase flows, as well as spray-combustion problems, were performed to demonstrate the robustness and accuracy of the present code.

Chen, C. P.↗

Modeling Macro- and Micro-Scale Turbulent Mixing and Chemistry in Engine Exhaust Plumes

Simulation of turbulent mixing and chemical processes in the near-field plume and plume-vortex regimes has been successfully carried out recently using a reduced gas phase kinetics mechanism which substantially decreased the computational cost. A detailed mechanism including gas phase HOx, NOx, and SOx chemistry between the aircraft exhaust and the ambient air in near-field aircraft plumes is compiled. A reduced mechanism capturing the major chemical pathways is developed. Predictions by the reduced mechanism are found to be in good agreement with those by the detailed mechanism. With the reduced chemistry, the computer CPU time is saved by a factor of more than 3.5 for the near-field plume modeling. Distributions of major chemical species are obtained and analyzed. The computed sensitivities of major species with respect to reaction step are deduced for identification of the dominant gas phase kinetic reaction pathways in the jet plume. Both the near field plume and the plume-vortex regimes were investigated using advanced mixing models. In the near field, a stand-alone mixing model was used to investigate the impact of turbulent mixing on the micro- and macro-scale mixing processes using a reduced reaction kinetics model. The plume-vortex regime was simulated using a large-eddy simulation model. Vortex plume behind Boeing 737 and 747 aircraft was simulated along with relevant kinetics. Many features of the computed flow field show reasonable agreement with data. The entrainment of the engine plumes into the wing tip vortices and also the partial detrainment of the plume were numerically captured. The impact of fluid mechanics on the chemical processes was also studied. Results show that there are significant differences between spatial and temporal simulations especially in the predicted SO3 concentrations. This has important implications for the prediction of sulfuric acid aerosols in the wake and may partly explain the discrepancy between past numerical studies (that employed parabolic or temporal approximations) and the measured data. Finally to address the major uncertainty in the near-field plume modeling related to the plume processing of sulfur compounds and advanced model was developed to evaluate its impact on the chemical processes in the near wake. A comprehensive aerosol model is developed and it is coupled with chemical kinetics and the axisymmetric turbulent jet flow models. The integrated model is used to simulate microphysical processes in the near-field jet plume, including sulfuric acid and water binary homogeneous nucleation, coagulation, non-equilibrium heteromolecular condensation, and sulfur-induced soot activation. The formation and evolution of aerosols are computed and analyzed. The computed results show that a large number of ultra-fine (0.3--0.6 nm in radius) volatile HSO4 - HO embryos are generated in the near-field plume. These embryos further grow in size by self coagulation and condensation. Soot particles can be activated by both heterogeneous nucleation and scavenging of H2SO4-H2O aerosols. These activated soot particles can serve as water condensation nuclei for contrail formation. Conditions under which ice contrails can form behind aircrafts are studied. The sensitivities of the threshold temperature for contrail formation with respect to aircraft propulsion efficiency, relative humidity, and ambient pressure are evaluated. The computed aerosol properties for different extent of fuel sulfur conversion to S(VI) (SO3 and H2SO4) in engine are examined and the results are found to be sensitive to this conversion fraction.

Menon, Suresh↗

A quantitative risk assessment framework for fault reactivation in underground hydrogen storage: Coupled simulation and deep learning approach

Underground hydrogen storage (UHS) is emerging as a critical solution for large-scale energy storage. However, like all subsurface fluid injection activities, UHS poses the risk of injection-induced fault reactivation. Accurate risk assessment is essential to ensuring the safety and efficiency of UHS operations. This study presents the development of deep-learning surrogate models for fault reactivation prediction in UHS, trained on a comprehensive database of fully coupled fluid flow-geomechanics simulations. Our findings reveal that analytical models often yield unreliable estimates, with errors up to 54% in the allowable injection pressure, potentially leading to a 40% reduction in UHS operational capacity. The developed surrogate models were incorporated into a quantitative risk assessment (QRA) framework, enabling probabilistic evaluation of fault reactivation risk while accounting for uncertainties in the input variables. Site-specific features, such as horizontal stress gradients, fault’s dip and strike angles, and operational parameters like bottom-hole injection pressure and well-fault distance, were identified as the primary drivers of fault reactivation across various stress regimes. Whereas other hydraulic, geological, and poroelastic reservoir properties were found to have a secondary impact. Notably, we observed that the risk of fault reactivation for a critically oriented fault with a static friction coefficient greater than 0.55 remains below 10% in a normal faulting stress regime. However, the risk significantly increases as the stress regime transitions from normal to strike-slip and ultimately to reverse faulting conditions. These findings underscore the importance of rigorous site characterization and comprehensive QRA evaluations to optimize UHS performance and minimize geomechanical risks.

25 ENERGY STORAGE↗

Multifidelity validation of digital surrogates using variable-density turbulent mixing models

In this study, ensembles of experimental data are presented and utilized to compare and validate two models used in the simulation of variable-density (Atwood = 0.22), compressible turbulent mixing. Though models of this kind (Reynolds averaged NavierStokes and large-eddy simulations) have been validated extensively with more canonical flows in previous studies, here the present approach offers novelty in the complexity of the geometry, the ensemble-based validation, and the uniformity of the computational framework on which the models are tested. Moreover, all experimental and computational tasks were completed by the authors which has led to a tightly coupled experimental configuration with its “digital twin.” The experimental divergent-shock-tube facility and its data acquisition methods are described and replicated in simulation space. A 2D Euler model which neglects the turbulent mixing at the interface is optimized to experimental data using a Gaussian process. This model then serves as the basis for both the 2D RANS and 3D LES studies that make comparisons to the mixing-layer data from the experiment. A relatively simple RANS model is shown to produce good agreement with experimental data only at late flow development times. The LES ensembles generally show good agreement with experimental data but display sensitivity to the characterization of initial conditions. Resolution-dependent behavior is also observed for certain higher-order statistics of interest. Overall, the LES model successfully captures the effects of divergent geometry, compressibility, and combined nonlinear instabilities inherent to the problem. The successful prediction of mixing width and its growth rate highlight the existence of three distinct regimes in the development of the instability, each with similarities to previously studied instabilities.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Fluid dynamics and low gravity effects of chemical vapor deposition

Based on the comparison between experimental data and numerical results for the growth of GaAs from TMGa, it was shown that 3D simulations are necessary to simulate rectangular CVD reactors even when operated under subcritical (Ra) conditions. The important points found are summarized in the three attached reprints. The experimental studies of mixed convection in horizontal channels have shown three regimes of high Ra (22,220) number flows. At Re = 18.5, the rolls develop very quickly, significantly modulating the axial velocity even before it reaches the beginning of the hot plate. A few centimeters downstream, the velocities become asymmetric about the vertical centerplane and at x = 12 cm, become unsteady. These asymmetries were predicted theoretically, but experimental evidence has not been published prior to this work. At Re = 36, the axial velocity is only slightly modified at x = 0. Although the flow remains steady and symmetric about the vertical centerplane, there is a small spatial oscillation in the velocities over the length of the channel. The period of this oscillation was around 5 cm. At Re = 54, the longitudinal rolls developed smoothly over a length of 30 cm, with no asymmetries, unsteadiness, or spatial oscillations. Comparison of numerical simulations of these flows to experiments has revealed the importance and difficulty of setting proper thermal boundary conditions on the sidewalls. Calculated flows and experimentally measured flows showed very similar profiles, but at different axial locations, with the rolls developing more rapidly in the experiments. This is directly attributable to partially conducting sidewalls of the apparatus being hotter in the entrance section than the adiabatic walls of the simulations. A thorough comparison of the experimental data and numerical results for a variety of sidewall boundary conditions is in preparation.

Nyce, Thomas A.↗

Visco-inertial gas flow through wellbore cement fractures

Understanding the nature of fluid flow through fractured wellbore cement is fundamental for evaluating the leakage potential and risk assessments of leaky wellbores. In this study, the conditions that require considering visco-inertial flow for describing the gas flow through wellbore cement fractures were investigated. Nitrogen gas flow tests were conducted on fractured cement samples under varying pressure conditions and flow rates, covering both viscous and visco-inertial flow regimes. The data substantially deviated from Darcy's law at higher flowrates and were well-fit to Forchheimer's equation for visco-inertial flow. The inertial coefficient and critical Reynolds number were expressed as a function of the hydraulic aperture. Finally, the empirical function obtained from the experiments was used as an input to numerical simulations which showed the significant role of visco-inertial flow in wellhead pressure build-up and leakage rates, and demonstrated the importance of visco-inertial flow when modeling gas flow through wellbore cement fractures.

03 NATURAL GAS↗

Experimental Study on the Effect of Localized Blockages on the Friction Factor of a 61-Pin Wire-Wrapped Bundle

Abstract The thermal-hydraulic behavior of the flow in rod bundles has motivated numerous experimental and computational investigations. Previous studies have identified potential for accumulation of debris within the small subchannels of typical wire-wrapped assemblies with subsequent total or partial blockage of subchannel coolant flow. A test campaign was conducted to study the effects of localized blockages on the bundle averaged friction factor of a tightly packed wire-wrapped rod bundle. Blockages were installed within the bundle, and fluid pressure drop was measured across one wire pitch for a Reynolds number range of 500–17,200. The Darcy–Weisbach friction factor of the perturbed rod bundle geometry was compared with that of the unblocked bundle, as well as with the predictions of a well-established friction factor correlation. Differing effects based on blockage size and location for various flow regimes were studied. A number of conclusions can be made about the effects of the blockages on the friction factor, such as an increasing effect of the blockage on friction factor with an increase in Reynolds number, a change in flow behavior in the turbulent transition flow regime near Reynolds number 3000, differences in effect on friction factor for different types of subchannel blockage, and a nonlinear trend in friction factor variation with flow area impeded for edge subchannels. To this end, all data and quantified uncertainty produced in this study are made available for comparison and validation of advanced computational tools.

Engineering↗

Compton Scattering by Static and Moving Media: The Transfer Equation and its Moments - Part 1

Compton scattering of photons by nonrelativistic particles is thought to play an important role in forming the radiation spectrum of many astrophysical systems. Here we derive the time-dependent photon kinetic equation that describes spontaneous and induced Compton scattering, as well as absorption and emission by static and moving media, the corresponding radiative transfer equation, and their zeroth and first angular moments, both in the system frame and in the frame comoving with the medium. We show that it is necessary to use the correct relativistic differential scattering cross section in order to obtain a photon kinetic equation that is correct to first order in Epsilon/m(sub e), T(sub e)/m(sub e), and V, where Epsilon is the photon energy, T(sub e) and m(sub e) are the electron temperature and rest mass, and V is the electron bulk velocity in units of the speed of light. We also demonstrate that the terms in the radiative transfer equation that are second order in V should usually be retained, because if the radiation energy density is sufficiently large, compared to the radiation flux, the effects of bulk Comptonization described by the terms that are second order in V can be as important as the effects described by the terms that are first order in V, even when V is small. The system- and fluid-frame equations that we derive are correct to first order in Epsilon/m(sub e). Our system-frame equations, which are correct to second order in V, may be used when V is not too large. Our fluid-frame equations, which are exact in V, may be used when V approaches 1. Both sets of equations are valid for systems of arbitrary optical depth and can therefore be used in both the free-streaming and diffusion regimes. We demonstrate that Comptonization by the electron bulk motion occurs whether or not the radiation field is isotropic or the bulk flow converges and that it is more important than thermal Comptonization if V(sup 2) is greater than 3T(sub e)/m(sub e).

Psaltis, Dimitrios↗

Rotating-fluid experiments with an atmospheric general circulation model

In order to determine features of rotating fluid flow that are dependent on the geometry, rotating annulus-type experiments are carried out with a numerical model in spherical coordinates. Rather than constructing and testing a model expressly for this purpose, it is found expedient to modify an existing general circulation model of the atmosphere by removing the model physics and replacing the lower boundary with a uniform surface. A regime diagram derived from these model experiments is presented; its major features are interpreted and contrasted with the major features of rotating annulus regime diagrams. Within the wave regime, a narrow region is found where one or two zonal wave numbers are dominant. The results reveal no upper symmetric regime; wave activity at low rotation rates is thought to be maintained by barotropic rather than baroclinic processes.

Geisler, J. E.↗

A Holistic DSMC Transport Database for Re-Entry and Ablation Modeling

Hybrid simulation frameworks combining Computational Fluid Dynamics (CFD) and Direct Simulation Monte Carlo (DSMC) are frequently employed to efficiently perform high-fidelity solutions of environments containing combined continuum/rarified flow. The use of DSMC, a stochastic, particle-based method, is necessary for high-Knudsen flow where continuum-based assumptions governing CFD break down. However, the DSMC methodology is generally very computationally inefficient to model the continuum regime. In a CFD/DSMC hybrid approach, obtaining an accurate, high-fidelity solution hinges on the consistent treatment of transport properties and the used thermo-chemical models employed within the two solvers. In principle, in regions where CFD and DSMC are both employed, the same gas mixture under the same conditions should have the same properties, regardless of simulation type. Observed differences should be due to non-equilibrium processes, rather than differences in physical models. While the transport models governing CFD and DSMC simulations are starkly different, they can effectively be linked via their use of reduced Chapman-Enskog collision integrals. In CFD, these integrals are typically stored as fitted polynomial expressions and used to directly compute gas transport properties via mixing rules or the full Chapman-Enskog formulation. In DSMC, they can be used to derive the collision parameters needed for the phenomenological collision cross-section models that govern particle interactions, via a Nelder-Mead optimization scheme. The goal of this work is to provide a unified DSMC transport database encompassing the vast majority of known gas species encountered during atmospheric entry, on Earth or any other Solar body. This goal is largely possible due to recently performed ab-initio quantum chemistry calculations. Combined with other high-fidelity literature sources, the planned database will consist of collision integral data for over 200 neutral and ionized species and over 17000 binary collisions. From these collision integrals, Nelder-Mead optimization is used to compute Variable Soft Sphere (VSS) collision model parameters for DSMC, fitted from 300 K to 20000 K. Initial comparisons of transport properties of relevant equilibrium gas mixtures show great agreement between CFD and DSMC-derived results. The completed database will be able to be readily applied to model binary collisions of any gas mixture containing the included species over the specified temperature range, making it a valuable tool for future planetary probe modeling efforts. An example is shown below. Equilibrium mixture transport properties for a 19-species Titan atmospheric model [4] are computed using both fitted VSS parameters and the original CFD collision integral values. Deviations in computed properties between the two approaches is less than 5% for the entire temperature range.

M R Gosma↗

Error-Field Penetration Thresholds in Ohmically Heated ITER and SPARC Plasmas

The critical n=1, n=2, and n=3 error-field amplitudes needed to trigger error-field penetration in ITER and SPARC, steady-state, ohmically heated plasmas are calculated using a standard asymptotic matching approach. The calculation incorporates plasma impurities, trapped particles, the bootstrap current, and neoclassical poloidal flow-damping. The energy confinement time is specified by the neo-Alcator scaling law in the low-density linear ohmic confinement (LOC) regime, and by the ITER-89P L-mode scaling law in the high-density saturated ohmic confinement regime (SOC) regime. The response of the plasma in the inner region is calculated using a linearized version of the four-field model. At the normal operating electron number density, diamagnetic levels of rotation are found to be sufficient to protect ITER and SPARC ohmically heated plasmas from m=2/n=1 error-field penetration. On other hand, SPARC, and especially ITER, ohmically heated plasmas may be vulnerable to n>1 error-field penetration. ITER and SPARC ohmically heated plasmas are also slightly more susceptible to error-field penetration when the electron fluid at the rational surface rotates in the ion diamagnetic direction, rather than the electron diamagnetic direction. At electron number densities that are sufficiently low that the plasma lies in the LOC confinement regime, the error-field penetration threshold increases with increasing density. However, as soon as the electron number density becomes large enough that the plasma enters the SOC regime, the increase in the error-field penetration threshold with increasing density levels off.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

The fluid mechanics of thrombus formation

Experimental data are presented for the growth of thrombi (blood clots) in a stagnation point flow of fresh blood. Thrombus shape, size and structure are shown to depend on local flow conditions. The evolution of a thrombus is described in terms of a physical model that includes platelet diffusion, a platelet aggregation mechanism, and diffusion and convection of the chemical species responsible for aggregation. Diffusion-controlled and convection-controlled regimes are defined by flow parameters and thrombus location, and the characteristic growth pattern in each regime is explained. Quantitative comparisons with an approximate theoretical model are presented, and a more general model is formulated.

Source record↗

Experimental and analytical study of the hydrodynamic and single and two-phase convective heat transfer performance of flexible PDMS microchannels with micropillar arrays

Various copper and silicon based thermal management systems are used in the cooling of electronics. However, the rigid nature of these materials along with their high thermal and electrical conductivity pose a difficulty in developing direct contact embedded flexible cooling systems that can offer robust cooling performance. The low density, thermal stability, chemical inertness, and electrical insulation of Polydimethylsiloxane (PDMS) make it an ideal material to develop lightweight direct contact thermal management systems for electronics. Its ease of fabrication with tunable flexibility provides the opportunity to go beyond traditional electronics and develop advanced active and passive thermal management systems for a wide–range of applications in foldable and wearable electronics, liquid cooling garments, microgravity, and electric motors. In this study, a flexible PDMS based microchannel with micropillar arrays, which enhance the thermal performance of the device through capillary-assisted flow, has been developed. The hydrodynamic and convection heat transfer performance of three PDMS wick pillar geometries, ranging from a porosity of 0.8–0.91, are investigated and compared under single-phase and two-phase conditions. Dielectric coolant FC-3283 is employed and permeability measurements are made for mass fluxes ranging from 53 kg/m 2 s to 369 kg/m 2 s. Given its conformability, the device demonstrates a deviation from Darcy’s Law, within the laminar regime, with an increasing permeability with mass flux at the rate of ~0.5–0.8 Darcy/(kg/m 2 s). A semi-analytical model has been developed and reported to quantify the conformability of the device. The heat transfer performance is experimentally evaluated using the same dielectric fluid for mass flux ranging from 105 kg/m 2 s to 420 kg/m 2 s with heat fluxes ranging from 1.5 W/cm 2 to 16 W/cm 2 . Heat transfer coefficients of up to 7000 W/m 2 K are observed, which are comparable to copper and silicon microchannels. The effect of porosity on the single phase thermal performance has been evaluated against the pumping power to provide a basis for thermal management system design. Finally, high-speed imaging is performed to study the two-phase flow characteristics to provide insight into the vapor formation and removal.

42 ENGINEERING↗

Estimating surface temperature in forced convection nucleate boiling - A simplified method

A simplified expression to estimate surface temperatures in forced convection boiling was developed using a liquid nitrogen data base. Using the principal of corresponding states and the Kutateladze relation for maximum pool boiling heat flux, the expression was normalized for use with other fluids. The expression was applied also to neon and water. For the neon data base, the agreement was acceptable with the exclusion of one set suspected to be in the transition boiling regime. For the water data base at reduced pressure greater than 0.05 the agreement is generally good. At lower reduced pressures, the water data scatter and the calculated temperature becomes a function of flow rate.

Hendricks, R. C.↗

Plume-Free Stream Interaction Heating Effects During Orion Crew Module Reentry

During reentry of the Orion Crew Module (CM), vehicle attitude control will be performed by firing reaction control system (RCS) thrusters. Simulation of RCS plumes and their interaction with the oncoming flow has been difficult for the analysis community due to the large scarf angles of the RCS thrusters and the unsteady nature of the Orion capsule backshell environments. The model for the aerothermal database has thus relied on wind tunnel test data to capture the heating effects of thruster plume interactions with the freestream. These data are only valid for the continuum flow regime of the reentry trajectory. A Direct Simulation Monte Carlo (DSMC) analysis was performed to study the vehicle heating effects that result from the RCS thruster plume interaction with the oncoming freestream flow at high altitudes during Orion CM reentry. The study was performed with the DSMC Analysis Code (DAC). The inflow boundary conditions for the jets were obtained from Data Parallel Line Relaxation (DPLR) computational fluid dynamics (CFD) solutions. Simulations were performed for the roll, yaw, pitch-up and pitch-down jets at altitudes of 105 km, 125 km and 160 km as well as vacuum conditions. For comparison purposes (see Figure 1), the freestream conditions were based on previous DAC simulations performed without active RCS to populate the aerodynamic database for the Orion CM. Other inputs to the analysis included a constant Orbital reentry velocity of 7.5 km/s and angle of attack of 160 degrees. The results of the study showed that the interaction effects decrease quickly with increasing altitude. Also, jets with highly scarfed nozzles cause more severe heating compared to the nozzles with lower scarf angles. The difficulty of performing these simulations was based on the maximum number density and the ratio of number densities between the freestream and the plume for each simulation. The lowest altitude solutions required a substantial amount of computational resources (up to 1800 processors) to simulate approximately 2 billion molecules for the refined (adapted) solutions.

Marichalar, J.↗

CFD Jet Mixing Model Validation against Zero-Boil-Off Tank (ZBOT) Microgravity Experiment

The Zero-Boil-Off Tank (ZBOT) experiments are a series of small scale two-phase fluids physics experiments conducted aboard the International Space Station (ISS) in 2017. A goal of these experiments is to study various fundamental fluid flow, heat and mass transport, and phase change phenomena that control storage tank pressurization and pressure control in microgravity. In this paper, results of a state-of-the-art two-phase CFD storage tank model are presented and validated against jet mixing data provided by microgravity ZBOT experiments. Jet-ullage interaction was studied in the experiment for different jet speeds representing different flow regimes, and tank fill levels. Effects of various physical parameters, such as, jet angle, gravitational acceleration and surface tension value were investigated. Computational parameters, such as turbulence and surface tension models and interface capturing scheme, affecting jet-ullage interaction were also studied. Computational results were compared to experimental results for model validation.

Mixing↗

Predictive Large-Eddy Simulation of Supercritical-Pressure Reactive Flows in the Cold Ignition Regime

This report describes a one-year study performed under DOE sponsorship, continuing the investigation of high-pressure turbulent reactive flows. The interest is in the effect of the chemical species distribution in high-pressure turbulent flows in the presence of strong temperature gradients as would occur during reactions in realistic flows. The prime example of such flows are boundary layers in which the wall is at a lower temperature than that of the fluid, as would be the case in Diesel engines. Previous DOE BES work in the program further highlighted the importance of the boundary layer as a configuration for fundamental studies: soot formation in boundary layers is still a problem poorly understood and depends on the availability of particular chemical species at that location, and when boundary layer Large Eddy Simulations results were compared with measurements, the agreement was unfavorable, showing that this important ‘unit’ problem is not well understood. To understand this unit problem, modeling and Direct Numerical Simulations of this unit problem were conducted for the simplest possible multispecies system, that is a binary-species system. The results discovered a new phenomenon, that is, Soret effect induced uphill diffusion. The far-reaching implication is that through an imposed wall/fluid temperature difference it is possible to control the distribution of the species in the boundary layer. Because the results have been documented in one paper published in the refereed literature, and also in conference papers, this final report is in the form of an Executive Summary succinctly describing the results and putting them in perspective with respect to existing information. The refereed and conference papers published are individually listed as Appendices and attached to this report. One manuscript is still in progress and is thus not listed.

74 ATOMIC AND MOLECULAR PHYSICS↗

Reactive Transport Modeling of Hydrogen Production from Serpentinization of Olivine

Hydrogen production from serpentinization of ultramafic rocks represents a promising natural pathway for generating carbon-free energy, yet its kinetics and controlling factors remain incompletely understood. A key challenge in advancing serpentinization research lies in the heterogeneity of porosity and permeability in rocks, which leads to nonuniform fluid velocity fields, as well as uncertainties in estimating reactive surface area and identifying appropriate mineral reaction equilibria. Additional complexities arise from the role of dissolved SiO 2 , Fe 2+ /Fe 3+ partitioning, and the limited effect of pH variations within the strongly alkaline regime on hydrogen yields. These challenges hinder straightforward extrapolation from laboratory tests to practical applications of hydrogen production from natural rocks. Here, in this work, we address these questions using a simulation-based reactive transport modeling framework calibrated against controlled laboratory experiments reported elsewhere. The model couples geochemical kinetics, multiphase flow, and mineralogical feedbacks, enabling systematic evaluation of how surface area, dissolved silica concentration, Fe redox state, temperature, and pressure govern serpentinization and H2 generation. We find that surface area exerts the strongest control on reaction rates and hydrogen yields, while Fe 2+ /Fe 3+ ratios act as secondary modulators. Elevated dissolved silica concentrations suppress hydrogen production but accelerate serpentine precipitation, whereas increasing pH beyond 12 within the strongly alkaline regime produces only marginal gains. Finally, we demonstrate that integrating targeted experiments with calibrated simulations offers a powerful and efficient approach for predicting hydrogen yields and assessing parameter trade-offs in industrial-scale applications. This integration can substantially reduce the experimental burden while improving predictive capability, thereby enhancing both the mechanistic understanding and the practical feasibility of hydrogen production from serpentinization.

08 HYDROGEN↗