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At least 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Numerical simulation of flow and mixing in fracture intersections

Fluid transport through fractured geological formations is strongly influenced by the redistribution of solutes at fracture intersections. In this study, we perform detailed numerical simulations of flow and scalar transport within the intersection of two smooth, planar fractures. The analysis focuses on the mixing ratio, the proportion of solute flux exiting along the outlet branch aligned with the primary inlet flow direction, relative to the total solute flux at the outlets. We systematically investigate how the mixing ratio varies with four key parameters: Peclet number, Reynolds number, flow rate ratio between outlet branches, and fracture intersection angle. Results show that the mixing ratio decreases with increasing Peclet number and outlet flow rate ratio, consistent with reduced diffusive spreading and enhanced streamline routing. While low Reynolds numbers have minimal impact, inertial effects at higher Reynolds numbers significantly increase the mixing ratio. Additionally, acute and obtuse intersection angles alter flow partitioning and modify the solute distribution at the outlets. These findings provide a quantitative basis for incorporating physically realistic mixing behavior—intermediate between complete mixing and streamline-following assumptions—into network-scale transport models. The results have direct relevance to subsurface energy systems, including geothermal energy production, carbon sequestration, and contaminant remediation.

58 GEOSCIENCES↗
DOE OSTI2024

Numerical Simulations in Support of a Long-Term Test of Gas Production From Hydrate Accumulations on the Alaska North Slope: Water Production and Associated Design and Management Issues

Here, we investigated numerical simulation strategies for a long-term test of depressurization-induced gas production from the B1 Sand of Unit B at the Hydrate-01 Stratigraphic Test Well. The main objective of this study was to estimate fluid production rates (with emphasis on water production) under a variety of conditions and production scenarios and contribute new insights to the design and management of the field test. In the first part of the study, we investigated the system response to a three-step depressurization process using two limiting sets of flow properties─the expected maximum and minimum intrinsic and effective permeabilities─for the very heterogeneous reservoir. In the second part, we investigated the effect of the production interval length and placement within the formation relative to the boundaries of the hydrate-bearing unit. The best performing well configuration was used in the third part of the study, which used the most representative subsurface flow properties to investigate the effect of the depressurization strategy on the production performance. The best overall performance (largest gas production with modest water production and a strong response at the observation wells) was obtained with a 10 m-long well situated 3 m below the top of the formation and a three-step depressurization scheme at 15-day intervals to a terminal bottomhole pressure of 2.8 MPa. The overall production performance was enhanced by a faster rate of depressurization. Estimated water production rates in all cases were limited and easily manageable. None of the tested well configurations or depressurization strategies significantly reduced water production without also severely reducing gas production. In all the investigated cases, 95% of the long-term fraction of produced water was replenished by inflows from the boundaries and could not be reduced. These substantial water inflows are an unavoidable feature of HU-B and cannot be easily mitigated by a hydraulic control.

02 PETROLEUM↗
DOE OSTI2021

A priori examination of reduced chemistry models derived from canonical stirred reactors using three-dimensional direct numerical simulation datasets

Data-driven approaches to construct reduced chemical kinetic models, that rely heavily on thermo-chemical datasets with full chemical kinetics, have been gaining popularity. Datasets from direct numerical simulations (DNS) under three-dimensional (3-D) realistic turbulent flow conditions are desirable but limited to carefully designed parametric conditions due to the computational cost. Constructing datasets from a large ensemble of zero-dimensional stirred reactors like perfectly stirred reactor (PSR) and partially stirred reactor (PaSR) is a computationally efficient solution to consider the turbulence-chemistry interactions and cover a broad range of parametric conditions. In this paper, we derive reduced chemistry models from solutions of a large number of PSR and PaSR reactors using autoencoder (AE) neural networks and principal component analysis (PCA), and conduct a priori examination of the reduced models in three temporally evolving 3-D DNS jet flames featuring local extinction and re-ignition. The results show that the reduced models derived from PaSR datasets, i.e., AE-PaSR and PCA-PaSR, generally show significant improvement over the ones derived from PSR datasets. Among all the reduced models, AE-PaSR shows the best agreement with DNS results on the reconstruction accuracy and the representation of temporally evolving local extinction and re-ignition events.

Zhang, Pei↗
DOE OSTI2024

Direct numerical simulation of open-channel flow over a heterogeneous particle bed at low relative submergence

In this article, this study investigates turbulent open-channel flows over beds of irregularly arranged particles, using direct numerical simulations at a friction Reynolds number of Re T = 300⁠. Two distinct cases are examined: a polydisperse bed (P800) composed of multiple layers of randomly distributed spheres of varying sizes, and a monodisperse bed (M1015) formed by a random distribution of uniform sized spheres, with a bottommost single layer of varied-sized particles to introduce realistic randomness. Our investigation unveils a rich network of low- and high-speed streaks within the flow field, exhibiting distinctive behaviors in different bed configurations. The P800 case presents a poorly organized flow pattern induced by the varied particle sizes and arrangements, while the M1015 case shows a more regular flow pattern, marked by larger streaks. We also observe that total wall shear stress is substantially influenced by surface roughness-induced drag, extending beyond the effects documented in existing studies of open-channel flows. The present study reveals intricate secondary flow patterns over irregular particle beds. Large-scale circulations are discerned around particle crests in the P800 case and localized circulations with increased turbulence in the M1015 case. Furthermore, analysis of Reynolds stress tensor components indicates that roughness disrupts coherent turbulent eddies, consequently mitigating peak stress. We quantify correlations between drag force and local fluid velocity fluctuations. Notably, a larger deviation in drag is observed in the P800 case compared to M1015, accentuating the influence of particle size and distribution on fluid–particle interactions.

42 ENGINEERING↗
DOE OSTI2023

Direct numerical simulation of a turbulent methane/air flame impinged by a sub-breakdown electric field

Here, the effects of an external electric field on a turbulent methane/air diffusion flame are analyzed in this work using direct numerical simulations. The analyzed configuration consists of a temporally evolving mixing layer of air and a mixture of methane and nitrogen at 1 atm that is impinged by an electric field in the direction normal to the mean mixing plane. The combustion and chemi-ionization reactions involved in the flow are modeled using finite-rate chemistry and a reduced reaction scheme consisting of 26 species and 134 reactions. The mass diffusion and ion-wind effects are modeled using a detailed description of the diffusion coefficients and electric mobilities based on kinetic theory. The presented calculations show that the turbulence generated within the mixing layer is mostly unaffected by the applied electric field for the configuration under exam. In fact, the electric body force is developed away from the mixing region where the flow is uniform. Conversely, the turbulence is able to introduce very high intermittency in the electrically charged species concentration and, consequently, in the electric body force. Such intermittency will constitute a challenge in the future formulation of combustion models that take into account ion-wind effects.

09 BIOMASS FUELS↗
DOE OSTI2019

Numerical Simulation of the Current–Voltage Characteristics of Bilayer Resistive Memory Based on Non-Stoichiometric Metal Oxides

The current–voltage characteristics of a resistive-memory structure based on non-stoichiometric tantalum oxides is numerically simulated. The results of pulsed studies of structures with different shapes of the conductive filament, such as a truncated cone with different generatrix inclination angles, are presented. It is shown how the shape and total volume of the conductive filament affects the current amplitude and the number of pulses necessary for complete filament breaking and restoration.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Numerical simulation of the divergence and optical confinement factor of a semiconductor laser with an asymmetric periodic multilayer AlGaInAs/InP waveguide

The divergence and optical confinement factor of a semiconductor laser with an asymmetric periodic (multilayer) waveguide are numerically simulated. The reasons for the choice of the given heterostructure design are explained, and the consequences of choosing other layer structures are considered. It is shown how to choose the active waveguide thickness, the active region position on the waveguide, and the multilayer waveguide grating period. (lasers)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Turbulent Transport by Diffusive Stratified Shear Flows: From Local to Global Models. I. Numerical Simulations of a Stratified Plane Couette Flow

Shear-induced turbulence could play a significant role in mixing momentum and chemical species in stellar radiation zones, as discussed by Zahn. In this paper we analyze the results of direct numerical simulations of stratified plane Couette flows, in the limit of rapid thermal diffusion, to measure the turbulent viscosity and the turbulent diffusivity of a passive tracer as a function of the local shear and the local stratification. We find that the stability criterion proposed by Zahn, namely that the product of the gradient Richardson number and the Prandtl number must be smaller than a critical values (JPr){sub c} for instability, adequately accounts for the transition to turbulence in the flow, with (JPr){sub c}≃0.007. This result recovers and confirms the prior findings of Prat et al. Zahn’s model for the turbulent diffusivity and viscosity, namely that the mixing coefficient should be proportional to the ratio of the thermal diffusivity to the gradient Richardson number, does not satisfactorily match our numerical data. It fails (as expected) in the limit of large stratification where the Richardson number exceeds the aforementioned threshold for instability, but it also fails in the limit of low stratification where the turbulent eddy scale becomes limited by the computational domain size. We propose a revised model for turbulent mixing by diffusive stratified shear instabilities that properly accounts for both limits, fits our data satisfactorily, and recovers Zahn’s model in the limit of large Reynolds numbers.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Numerical Simulations in Support of a Long-Term Test of Gas Production from Hydrate Accumulations on the Alaska North Slope: Reservoir Response to Interruptions of Production (Shut-Ins)

In this work, we investigate by means of numerical simulation a planned year-long field test of depressurization-induced production from a permafrost-associated hydrate reservoir on the Alaska North Slope at the site of the recently drilled Hydrate-01 Stratigraphic Test Well. The main objective of this study is to assess quantitatively the impact of temporary interruptions (well shut-ins) on the expected fluid production performance from the B1 Sand of the stratigraphic Unit B during controlled depressurization over different time scales, as well as on other relevant aspects of the system response that have the potential to significantly affect the design of the field test. We consider eight different cases of depressurization, including (a) rapid depressurization over a 60-day period to a terminal bottomhole pressure P W of 2.8 MPa and (b) a slower depressurization rate to a final P W of 0.6 MPa at the end of the year-long production test, in addition to (c) a multi-step depressurization regime and (d) a quasi-linear continuous depressurization strategy. The results of the study indicate that shut-ins obviously reduce gas release and production during and immediately after their occurrence, but their longer-term effects are strongly dependent on the depressurization regime and on the time of observation, covering the entire range of potential outcomes. Shut-ins (a) have a universally strong negative effect when quasi-linear depressurization is involved regardless of the length of the production period, and (b) have a strong positive effect in multi-step depressurization schemes that becomes apparent earlier for large initial pressure drops, but (c) can also appear to have practically no effect for slow stepwise depressurization at the end of the year-long production test. Shut-ins lead to a rapid reformation of hydrates, even to the point of disappearance of a free gas phase in the reservoir. Rapid depressurization regimes lead to early maximum rates of hydrate dissociation and gas production, while the maximum rates occur at the end of the production test for the cases of slower depressurization. Shut-ins do not appear to have a significant impact on water production, as the cessation of production is followed by higher rates production when depressurization resumes. Similarly, (a) the fraction of produced CH 4 originating from exsolution from the water, (b) the water-to-gas ratio, and (c) the rate of replenishment of produced water by boundary inflows do not appear significantly affected by shut-ins, the effects of which seem to be temporary in the majority of the cases. The study confirmed the superiority of multi-step depressurization methods as the most effective strategies for hydrate dissociation and gas production and showed that two observation wells (located at distances of 30 and 50 m from the production well) are appropriately positioned and both able to capture the P, T, and S G behavior during the fluid production and shut-ins in any of the eight cases we investigated.

03 NATURAL GAS↗
DOE OSTI2016

Investigation on porosity and permeability change of Mount Simon sandstone (Knox County, IN, USA) under geological CO 2 sequestration conditions: a numerical simulation approach

In this paper, a numerical model was developed to simulate reactive transport with porosity and permeability change of Mount Simon sandstone (samples from Knox County, IN) after 180 days of exposure to CO 2 -saturated brine under CO 2 sequestration conditions. The model predicted formation of a high-porosity zone adjacent to the surface of the sample in contact with bulk brine, and a lower porosity zone just beyond that high-porosity zone along the path from sample/bulk brine interface to sample core. The formation of the high porosity zone was attributed to dissolution of quartz and muscovite/illite, while the formation of the lower porosity zone adjacent to the aforementioned high porosity zone was attributed to precipitation of kaolinite and feldspar. The model predicted a 40% permeability increase for the Knox sandstone sample after 180 days of exposure to CO 2 -saturated brine, which was consistent with laboratory-measured permeability results. Model-predicted solution chemistry results were also found to be consistent with laboratory-measured solution chemistry data. Finally, initial porosity, initial feldspar content and the exponent n value (determined by pore structure and tortuosity) used in permeability calculations were three important factors affecting permeability evolution of sandstone samples under CO 2 sequestration conditions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Numerical Simulation of Polynomial-Speed Convergence Phenomenon

We provide a hybrid method that captures the polynomial speed of convergence and polynomial speed of mixing for Markov processes. The hybrid method that we introduce is based on the coupling technique and renewal theory. We propose to replace some estimates in classical results about the ergodicity of Markov processes by numerical simulations when the corresponding analytical proof is difficult. After that, all remaining conclusions can be derived from rigorous analysis. Then we apply our results to seek numerical justification for the ergodicity of two 1D microscopic heat conduction models. The mixing rate of these two models are expected to be polynomial but very difficult to prove. In both examples, our numerical results match the expected polynomial mixing rate well.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Onset of instabilities in rotating flows by direct numerical simulation

A rotating disk is the canonical experiment for measuring surface reaction rates in geochemical and electrochemical systems. Using the similarity solution for laminar flow around an infinite disk, the mass transfer coefficient can be simply related to the intrinsic reaction rate at the surface. However, measurements of mass transfer rates use a finite-size disk within a larger container of solution; here the flow is no longer strictly laminar, but there must always be some recirculation. Our interest was initially in the assumption of a uniform radial concentration field, how this breaks down near the perimeter of the disk, and what effect that might have on the measured mass transfer rates. However, our numerical simulations suggest that the flow around a finite-size disk becomes time dependent at Reynolds number ($\textit{Re}$) below 1000, which is much smaller than the typical values in mass-transfer measurements ($\textit{Re}$~10 4 ). In this work, we observe the formation of coherent structures in the flow, which suggest a non-uniform mass transfer at the disk surface. The rotating-disk flow follows a similar sequence of instabilities to the Taylor–Couette flow: a centrifugal instability leading an axisymmetric, time-invariant flow, followed by a Hopf bifurcation to a time-periodic flow. To minimise the possibility that our results are a numerical artefact, we have also simulated the instability in the stationary boundary layer of a rotor–stator flow, comparing with self-similar solutions at low $\textit{Re}$ and with spectral methods near the critical Reynolds number.

42 ENGINEERING↗
DOE OSTI2024

Direct numerical simulations of turbulent premixed cool flames: Global and local flame dynamics analysis

The cool flame dynamics, especially in turbulent flows, is of great interest for both practical application and fundamental research. Here, in this study, a series of direct numerical simulations of turbulent premixed n-C 7 H 16 /O 2 /O 3 /N 2 cool flames are performed, with the focus on the influence of turbulence intensity (u'/S L , where S L is the laminar flame speed) on the flame structure as well as the global and local cool flame dynamics. It is found that the cool flame front is considerably wrinkled by turbulence at high u'/S L , leading to significantly thickened turbulent cool flame brush and largely altered local reactivity compared with the reference laminar flame. However, the turbulent flame structure in the temperature space is found to be insensitive to u'/S L . Besides, with increasing u'/S L , the normalized turbulent cool flame speed (S L /S L ) is monotonically increased, attributed to substantial augmentation on the flame surface area (A T /A L ), while the stretching factor (I 0 ) remains almost constant and is smaller than 1. The underlying mechanisms for such variations are revealed through local flame dynamics analysis. Specifically, the local flame displacement speed S d is found to be strongly negatively correlated with flame curvature; meanwhile, such negative correlation and the probability distribution function (PDF) of flame curvature are barely influenced by u'/S L , leading to a weak dependence of I 0 on u'/S L . In contrast, the PDF of the tangential strain rate is found to span a much wider range and shift to the positive side as u'/S L increases, suggesting that the enhanced tangential strain rate is the main cause for the increase in surface area of the turbulent premixed cool flame. Finally, the influence of equivalence ratio on above findings is found to be insignificant, indicating that although the local reactivity of turbulent premixed cool flames is altered due to the differential diffusion, the resultant flame- stretch interaction is insensitive to the equivalence ratio. This study presents some unique cool flame dynamics that are distinct from hot flames, which can help improve the understanding and modeling of turbulent cool flames.

Cool flames↗
DOE OSTI2019

Numerical Simulation and Experimental Validation of Nondendritic Structure Formation in Magnesium Alloy Under Oscillation and Ultrasonic Vibration

In this study, the formation of nondendritic structures in the primary phase of magnesium alloy solidified under oscillation and ultrasonic vibration was investigated by numerical simulation and experimentally. The growth and motion of a dendrite during solidification was simulated by a combination of the lattice Boltzmann method and the phase-field method. The simulation and experimental results indicated that higher oscillation amplitudes and acoustic streaming made the microstructures change from dendritic to nondendritic in the α-Mg primary phases. A sufficient shear stress and an appropriate flow time in the barrel should be satisfied when a given inclined angle is selected. The effects of the flow and the thermal field on the nucleation behavior, the constitutional undercooling, and the growth morphology are also discussed. It was found that a high shear rate and high turbulence can help homogenize the temperature and the concentration fields and collide and rotate the α-Mg primary phases.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Numerical simulation of effective mechanical properties of stochastic composites with consideration for structural evolution under intensive dynamic loading

Mechanical behavior of stochastic metal-ceramic composites with the aluminum matrix under high-rate deformation at shock-wave loading is numerically simulated with consideration for structural evolution. Effective values of mechanical parameters of metal-ceramic composites Al B{sub 4}C, Al SiC, and Al Al{sub 2}O{sub 3} are evaluated depending on different concentration of ceramic inclusions.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Numerical simulation of the main characteristics of a high-pressure DF – CO{sub 2} laser for amplification of picosecond laser pulses

The gain characteristics of the medium of a pulsed DF – CO{sub 2} laser in the ten-micron region at the working gas pressures from 1 to 2.5 atm, which were experimentally determined in [4], are numerically simulated using a scheme that includes the main chemical and relaxation processes. It is shown that the chosen scheme of processes makes it possible (i) to numerically describe the experimental data on the temporal behaviour of gains; (ii) to explain the reason for early degradation of gains (at the degree of D{sub 2} transformation of about 20%); (iii) from comparison of experimental and calculated temporal gain profiles, to determine the degree of photodissociation of F{sub 2} molecules, which is an important parameter determining the operation of pulsed chemical DF – CO{sub 2} lasers; and (iv) to predict the gain characteristics of working mixtures depending on their composition and pressure and on the initiation parameters. The predicted gains in the mixtures of the optimal composition at a pressure of 2.5 atm, a degree of dissociation of F{sub 2} molecules per flash ∼1%, and a flash duration at half-width of ∼3 μs are ∼7 m{sup -1}. (lasers)

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2013

Numerical simulation of optical vortex propagation and reflection by the methods of scalar diffraction theory

Using the equations of scalar diffraction theory we consider the formation of an optical vortex on a diffractive optical element. The algorithms are proposed for simulating the processes of propagation of spiral wavefronts in free space and their reflections from surfaces with different roughness parameters. The given approach is illustrated by the results of numerical simulations. (propagation of wave fronts)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Numerical simulation of adiabatons in electromagnetically induced transparency under quasi-resonance conditions

The evolution of adiabatons in electromagnetically induced transparency in the Λ scheme of degenerate quantum transitions J = 0 → J = 1 → J = 2 with Doppler broadening of spectral lines has been numerically simulated taking into account the effect of resonance detunings. It is shown that, in the case of linearly polarised fields, an increase in the probe-field resonance detuning (under exact-resonance conditions for the control radiation) leads to a transformation of electromagnetically induced transparency into electromagnetically induced absorption at certain stages. When the control-field resonance detuning is varied, the transparency of the medium for the probe (exactly resonant) radiation monotonically decreases with increasing detuning because of the rising role of single-photon absorption. In the case of circularly polarised control radiation and linearly polarised input probe field, a probe pulse propagating in the medium splits into two pulses with oppositely directed circular polarisations. An increase in the probe pulse resonance detuning (under exact-resonance conditions for the control radiation) leads primarily to an increase in the absorption by the medium of the probe pulse, the direction of circular polarisation for which coincides with the circular-polarisation direction for the control radiation. (nonlinear optical phenomena)

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗