Evaluation of bubble-induced turbulence using direct numerical simulation
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Feng, Jinyong↗
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Realistic fuel spray modeling for gasoline direct injection engine applications
Fuel spray modeling plays a critical role during modern gasoline direct injection (GDI) engine development due to fuel injection’s dominant impact on engine performance and emissions as well as the complex physical processes involved. In engineering three-dimensional (3D) computational fluid dynamics (CFD) simulations, the liquid-phase fuel atomization, evaporation, and mixing are usually modeled with the discrete droplet model (DDM) adopting a Lagrangian approach for multiphase CFD simulations. To this end, general practices heavily depend on the reduced order characterization of the injector nozzle flow. However, such simplified injector modeling may lead to insufficient representations of the complex spray dynamics. To tackle this problem, this study proposes a novel workflow to numerically evaluate GDI sub-cooled and flash-boiling sprays under engine-relevant conditions using a side-mounted GDI injector together with real gasoline fuel properties. The workflow introduces a one-way coupling (OWC) method leveraging high-fidelity nozzle flow simulations to provide realistic boundary conditions to the Lagrangian injector model. The proposed workflow was first verified in a constant volume chamber (CVC) environment and then implemented in a practical GDI engine setup to study spray morphology, fuel-air mixing, and wall-wetting propensity. In addition, detailed comparison was performed between the OWC method and the conventional rate of injection (ROI) routine. In conclusion, quantitative analysis of spray characteristics was conducted to highlight possible source of discrepancies of the conventional ROI method.
33 ADVANCED PROPULSION SYSTEMS↗
Depressurization-Induced Fines Migration in Sediments Containing Methane Hydrate: X-Ray Computed Tomography Imaging Experiments
Depressurization of hydrate-bearing sediments (HBS) can cause the movement of fine particles, and in turn, such fines migration affects fluid flow and mechanical behavior of sediments, ultimately affecting long-term hydrocarbon production and wellbore stability. In this work, we investigate how and to what extent depressurization of HBS causes fines migration using X-ray computed tomography (CT) imaging. Methane hydrate was synthesized in sediments with 10% fines content (FC), composed of sands with silt and/or clay, and the hydrate-bearing samples were stepwisely depressurized while acquiring CT images. The CT images were analyzed to quantify the spatial changes in FC in the host sediment and thus to capture the fines migration during depressurization. It was found that the FC changes began occurring from the hydrate dissociation regions. This confirms that the multiphase flow caused by depressurization accompanies fines migration. Depressurization of HBS with a hydrate saturation of ~20–40% caused FC reduction from ~10% to ~6–9%, and the extent of fines migration differed with the particle sizes of the host sands and the types of fines. It was found that fines migration was more pronounced with coarse sands and with silty fines. Such observed level of FC reduction is estimated to increase sediment permeability by several factors based on the Kozeny-type permeability model. In conclusion, our results support the notion that the extent of fines migration and its effect on fluid flow behavior need to be assessed in consideration of physical properties of host sediment and fine particles to identify optimum depressurization strategies.
42 ENGINEERING↗
TOUGH+ v1.5 Core Code
TOUGH+ v1.5 is a numerical code for the simulation of multi-phase, multi-component flow and transport of mass and heat through porous and fractured media, and represents the third update of the code since its first release [Moridis et al., 2008]. TOUGH+ is a successor to the TOUGH2 [Pruess et al., 1991; 2012] family of codes for multi-component, multiphase fluid and heat flow developed at the Lawrence Berkeley National Laboratory. It is written in standard FORTRAN 95/2003, and can be run on any computational platform (workstations, PC, Macintosh). TOUGH+ v1.5 employs dynamic memory allocation, thus minimizing storage requirements. It has a completely modular structure, follows the tenets of Object-Oriented Programming (OOP), and involves the advanced features of FORTRAN 95/2003, i.e., modules, derived data types, the use of pointers, lists and trees, data encapsulation, defined operators and assignments, operator extension and overloading, use of generic procedures, and maximum use of the powerful intrinsic vector and matrix processing operations. TOUGH+ v1.5 is the core code for its family of applications, i.e., the part of the code that is common to all its applications. It provides a description of the underlying physics and thermodynamics of non-isothermal flow, of the mathematical and numerical approaches, as well as a detailed explanation of the general (common to all applications) input requirements, options, capabilities and output specifications. The core code cannot run by itself: it needs to be coupled with the code for the specific TOUGH+ application option that describes a particular type of problem. The additional input requirements specific to a particular TOUGH+ application options and related illustrative examples can be found in the corresponding User's Manual.
Moridis, GeorgeJ↗
Development of generalized pressure velocity coupling scheme for the analysis of compressible and incompressible combusting flows
The objective of this investigation has been to develop an algorithm (or algorithms) for the improvement of the accuracy and efficiency of the computer fluid dynamics (CFD) models to study the fundamental physics of combustion chamber flows, which are necessary ultimately for the design of propulsion systems such as SSME and STME. During this three year study (May 19, 1978 - May 18, 1992), a unique algorithm was developed for all speed flows. This newly developed algorithm basically consists of two pressure-based algorithms (i.e. PISOC and MFICE). This PISOC is a non-iterative scheme and the FICE is an iterative scheme where PISOC has the characteristic advantages on low and high speed flows and the modified FICE has shown its efficiency and accuracy to compute the flows in the transonic region. A new algorithm is born from a combination of these two algorithms. This newly developed algorithm has general application in both time-accurate and steady state flows, and also was tested extensively for various flow conditions, such as turbulent flows, chemically reacting flows, and multiphase flows.
Chen, C. P.↗
Development of a Validation Approach for an Integrated Waste Glass Melter Model
Integrated models are being developed to represent the physics occurring within the high-level and low-activity waste melters that will be used to vitrify legacy tank waste at the Hanford site. These models couple the melt pool, cold cap, and plenum region within a single computational domain. Validation of the models is essential to ensure the reliability of the numerical predictions of the operational melters. Experimental data from laboratory- and pilot-scale tests are thus being used to inform and validate various aspects of the melter model. This study presents a tiered approach to model validation consisting of a series of progressively more complex test cases designed to model the physics occurring in the full-scale system. A hierarchical methodology has been developed to segregate and simplify the physical phenomena affecting the multiphase flow and heat transfer within a waste glass melter. Finally, four hierarchical levels are defined in a validation pyramid and built up in levels of increasing complexity from unit problems to subsystem cases, to pilot-scale systems, and then to the full-scale system.
12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
Influence of baroclinic vorticity production on unsteady drag coefficient in shock–particle interaction
The influence of baroclinic vorticity production on the unsteady drag coefficient in shock–particle interaction is numerically studied in this work. Numerical simulations are performed for shock–particle interaction utilizing a high–resolution axisymmetric solver for the Euler equations that allows for multi-material interface and shock propagation in both the particle and surrounding medium. We consider an aluminum particle in nitromethane and allow for particle deformation. We compute the vorticity production and unsteady drag coefficient as a function of time to explain the complex physical mechanisms that occur during shock–particle interaction. We observe baroclinic vorticity production as the shock propagates over the particle and find that the vorticity is primarily generated at the surface of the particle. After the passage of the shock over the particle, the generated vortex traverses downstream, thus creating a sharpened particle edge and low pressure on the downstream side of the particle, followed by the trapping of the vortex at the particle edge. These mechanisms lead to the generation of a quasi-steady drag force even after the passage of the shock, thus suggesting the importance of baroclinic vorticity production to the unsteady drag coefficient. Finally, we compute the unsteady drag coefficient for various shock Mach numbers and particle ellipticities.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
A scalable Euler–Lagrange approach for multiphase flow simulation on spectral elements
Multiphase flow can be difficult to simulate with high accuracy due to the wide range of scales associated with various multiphase phenomena. These scales may range from the size of individual particles to the entire domain of interest. Traditionally, large scale systems can only be simulated using averaging approaches that filter out the locations of individual particles. In this work, the Euler–Lagrange method is used to simulate large-scale dense particle systems in which each individual particle is tracked. In order to accomplish this, the highly scalable spectral element code nek5000 has been extended to handle the multiple levels of multiphase coupling in these systems. These levels include what has been called one-, two-, and four-way coupling. Here, each level has been separated to detail the computational impact of each stage. A binned ghost particle algorithm has also been developed to efficiently handle the challenges of two- and four-way coupling in a parallel processing context. The algorithms and their implementations are then shown to scale to 65,536 Message Passing Interface (MPI) ranks in both the strong and weak limits. After this, validation is performed through simulation of a small-scale fluidized bed. Lastly, a large-scale fluidized bed is simulated with 65,536 MPI ranks and is able to capture the unique physics of the onset of fluidization.
Computer Science↗
TOUGH3: A new efficient version of the TOUGH suite of multiphase flow and transport simulators
The TOUGH suite of nonisothermal multiphase flow and transport simulators has been updated by various developers over many years to address a vast range of challenging subsurface problems. The increasing complexity of the simulated processes as well as the growing size of model domains that need to be handled call for an improvement in the simulator's computational robustness and efficiency. Moreover, modifications have been frequently introduced independently, resulting in multiple versions of TOUGH that (1) led to inconsistencies in feature implementation and usage, (2) made code maintenance and development inefficient, and (3) caused confusion to users and developers. TOUGH3—a new base version of TOUGH—addresses these issues. It consolidates both the serial (TOUGH2 V2.1) and parallel (TOUGH2-MP V2.0) implementations, enabling simulations to be performed on desktop computers and supercomputers using a single code. New PETSc parallel linear solvers are added to the existing serial solvers of TOUGH2 and the Aztec solver used in TOUGH2-MP. The PETSc solvers generally perform better than the Aztec solvers in parallel and the internal TOUGH3 linear solver in serial. TOUGH3 also incorporates many new features, addresses bugs, and improves the flexibility of data handling. So due to the improved capabilities and usability, TOUGH3 is more robust and efficient for solving tough and computationally demanding problems in diverse scientific and practical applications related to subsurface flow modeling.
97 MATHEMATICS AND COMPUTING↗
Role of Well Operations and Multiphase Geomechanics in Controlling Fault Stability During CO 2 Storage and Enhanced Oil Recovery
CO 2 injection in active oil fields is a technology proposed for industrializing carbon storage operations. However, monitoring CO 2 migration, oil recovery, and mechanical deformation within caprock and on faults is a challenging problem in large-scale storage-enhanced oil recovery operations due to intersecting faults, multiphase flow effects, and wells with complex production-injection schedule. We develop and demonstrate a methodology based on our coupled modeling framework to monitor the movement of CO 2 , hydrocarbons and water, and the associated evolution in mechanical stability of faults during CO 2 storage-enhanced oil recovery in the Farnsworth Unit oil field in Texas, United States. The methodology honors geological, geophysical, and production-injection data acquired in the field over six decades. Differential depletion from hydraulically isolated fault compartments followed by water and CO 2 injection-induced overpressure causes volumetric contraction and expansion of the reservoir, and changes in the total and effective stresses in the overburden-reservoir-underburden complex. CO 2 migrates upward to accumulate near top of the geologic structure, and water migrates downward to pressurize the faults. Three-dimensional changes in the pressure and stress fields in the system lead to changes in the shear and effective normal tractions on three major faults compartmentalizing the field. Evolution in fault tractions is used to compute the evolution in the Coulomb failure function of the faults to quantify induced-slip tendency under production and injection. We explain the spatial heterogeneity and time variability of Coulomb failure function in terms of well location heterogeneity and well rate variability.
58 GEOSCIENCES↗
Reduced-order modeling of near-field THMC coupled processes for nuclear waste repositories in shale
Performance assessment (PA) of geologic radioactive waste repositories requires three-dimensional simulation of highly nonlinear, thermo-hydro-mechanical-chemical (THMC), multiphase flow and transport processes across many kilometers and over tens to hundreds of thousands of years. Integrating the effects of a near-field geomechanical process (i.e. buffer swelling) into coupled THC simulations through reduced-order modeling, rather than through fully coupled geomechanics, can reduce the dimensionality of the problem and improve computational efficiency. In this study, PFLOTRAN simulations model a single waste package in a shale host rock repository, where re-saturation of a bentonite buffer causes the buffer to swell and exert stress on a highly fractured disturbed rock zone (DRZ). Three types of stress-dependent permeability functions (exponential, modified cubic, and Two-part Hooke’s law models) are implemented to describe mechanical characteristics of the system. Overall, our modeling study suggests that compressing fractures reduces DRZ permeability, which could influence the rate of radionuclide transport and exchange with corrosive species in host rock groundwater that could accelerate waste package degradation. Less permeable shale host rock delays buffer swelling, consequently retarding DRZ permeability reduction as well as chemical transport within the barrier system.
12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
Time‐And‐Space Averaging Applied to Intermittent Multiphase Flow Experiments
Abstract Various researchers have studied fluctuations in pore‐scale phase occupancy during multiphase flow in porous media using synchrotron‐based X‐ray microcomputed tomography (micro‐CT). However, the impact of these fluctuations on the concept of a representative volume is not yet fully understood. In this study, we performed spatial and temporal averaging of multiphase flow experiments visualized with synchrotron‐based micro‐CT, focusing on oil saturation as the key parameter to determine a representative time‐and‐space average. Our findings revealed that a saturation value representative of both time and space was achieved during fractional flow experiments in drainage mode with fractional flows of 0.8, 0.5, and 0.3. Furthermore, we computed a range of relative permeabilities on the basis of whether momentaneous saturation or time‐and‐space averaged saturation was utilized for direct simulation. Our results highlighted the importance of time‐and‐space averaging in determining a representative relative permeability and indicated that the temporal and spatial scales covered in a typical micro‐CT flow experiment were sufficient to obtain a representative saturation value for sandstone rock under intermittent flow conditions.
Environmental Sciences & Ecology↗
PeleMP: The Multiphysics Solver for the Combustion Pele Adaptive Mesh Refinement Code Suite
Combustion encompasses multiscale, multiphase reacting flow physics spanning a wide range of scales from the molecular scales, where chemical reactions occur, to the device scales, where the turbulent flow is affected by the geometry of the combustor. This scale disparity and the limited measurement capabilities from experiments make modeling combustion a significant challenge. Recent advancements in high-performance computing (HPC), particularly with the Department of Energy's Exascale Computing Project (ECP), have enabled high-fidelity simulations of practical applications to be performed. The major physics submodels, including chemical reactions, turbulence, sprays, soot, and thermal radiation, exhibit distinctive computational characteristics that need to be examined separately to ensure efficient utilization of computational resources. This paper presents the multiphysics solver for the Pele code suite, called PeleMP, which consists of models for spray, soot, and thermal radiation. Here, the mathematical and algorithmic aspects of the model implementations are described in detail as well as the verification process. The computational performance of these models is benchmarked on multiple supercomputers, including Frontier, an exascale machine. Results are presented from production simulations of a turbulent sooting ethylene flame and a bluff-body swirl stabilized spray flame with sustainable aviation fuels to demonstrate the capability of the Pele codes for modeling practical combustion problems with multiphysics. This work is an important step toward the exascale computing era for high-fidelity combustion simulations providing physical insights and data for predictive modeling of real-world devices.
42 ENGINEERING↗
Integrated Lift- and Wall-Force Closures in Computational Fluid Dynamics (CMFD)
In this report, we provide the necessary background to put this work in context and for a more detailed background, the reader is referred to CASL 2013 report. Central constraints on the design of LWRs are thermal-structural limits, e.g., maximum fuel pin temperature and maximum allowable working pressure in a pressure vessel. In both of these cases, the knowledge of the spatially and temporally varying two-phase flow is required to make accurate predictions as the distribution of both the phases have an impact on heat extraction as well as neutron moderation. Engineered two-phase flow systems have complex geometry and often high Reynolds numbers which increase the computational cost of an analysis, and generally make direct numerical simulations of the flow field impossible even on the fastest computers today. Consequently, a number of models which seek to reduce this computational cost have been created over the years. One of these called the two-fluid model has become the standard in three dimensional CFD (Computational Fluid Dynamics) codes and is and is also referred to as CMFD (Computational Multiphase Fluid Dynamics). The two-fluid model splits each conserved quantity into two fields, one for each phase that is treated as interspersed continua. Splitting one field into two requires additional interfacial closure relationships. In the two-fluid model, the momentum flux between the phases is governed by a number of these closure relationships. Generally, the net force on the dispersed phase is decomposed into inertial, added mass, buoyancy, drag, lift, and wall forces. In addition, there is a time-dependent Basset force, as well as turbulent dispersion effects.
22 GENERAL STUDIES OF NUCLEAR REACTORS↗
Advanced trust region optimization strategies for glass box / black box models
We present an improved trust region filter (TRF) method for optimization of combined glass box/black box systems. Glass box systems refer to models that are easily expressed in an algebraic modeling language, providing cheap and accurate derivative information. By contrast, black box systems may be computationally expensive and derivatives are unavailable. The TRF method, as first introduced in our previous work (Eason and Biegler, AIChE J . 2016; 62:3124–3136), is able to handle hybrid systems containing both glass and black box components, which can frequently arise in chemical engineering, for example, when a multiphase reactor model is included in a flow sheet optimization problem. We discuss several recent modifications in the algorithm such as the sampling region, which maintains the algorithm's global convergence properties without requiring the trust region to shrink to zero in the limit. To benchmark the development of this optimization method, a test set of problems is generated based on modified problems from the CUTEr and COPS sets. The modified algorithm demonstrates improved performance using the test problem set. Finally, the algorithm is implemented within the Pyomo environment and demonstrated on a rigorous process optimization case study for carbon capture. © 2018 American Institute of Chemical Engineers AIChE J , 64: 3934–3943, 2018
Eason, John P.↗
Recent Advancements in the PATO Material Response Code
Introduction: Predicting the complicated multiphysics phenomena during atmospheric entry requires high-fidelity modeling tools to refine estimates of mission risks during entry. To this end, new capabilities are being added to the Porous-material Analysis Toolbox based on OpenFOAM (PATO). PATO is an open-source software for Computational Material Response (CMR) of reactive porous materials submitted to high-temperature environments. The objective of this work is to highlight current efforts to add to and improve upon the modeling capabilities of PATO. These include efforts to loosely couple PATO with other discipline specialized codes including hypersonic Computational Fluid Dynamics (CFD), to assess the interaction effects between pyrolysis gas blowing and the boundary layer, and Computational Solid Mechanics (CSM), to address modeling of mechanical erosion. Other refinements include surface phenomena modeling capabilities to address the effects of silicone-based coatings applied to the TPS during flight preparation, and a unified multiphase solver for a mixed porous-material and plain-fluid domain. Coupling CMR with CFD (CMR/CFD): A loose coupling between PATO and the Data Parallel Line Relaxation (DPLR) CFD code has been achieved by making use of a blowing boundary condition at the heatshield surface available in DPLR. Starting with heat flux estimates with no pyrolysis gas blowing at the surface, blowing gases are computed by the CMR and passed to the CFD such that aerothermal properties of the environment can be recomputed for a new CMR computation. This leads to an iterative process which is supplemented with an estimate of the radiative heat flux using the Nonequilibrium air radiation (NEQAIR) program. The entire iterative process is illustrated in Figure 1. This coupling strategy has been utilized in computing the MSL material response. The goal is to compare the coupled CMR/CFD results with material response results obtained using traditional blowing corrections. Coupling CMS with CMR: A mechanical erosion model is currently being implemented in PATO to account for the additional mass removal induced by high shear conditions. The modeling process at each timestep consists of updating the mechanical properties as a function of temperature and computing the stress tensor and displacement fields of the material. Then, a failure criteria model determines the regions in which the stress exceeds the ultimate strength values resulting in mesh movement to account for mass removal. This model allows the material response simulation to compute the recession due to both oxidation and shear-induced erosion. The model is demonstrated by computing material response of sphere-cone arc jet samples. Surface Modeling Capabilities: NuSil, a silicone-based coating, was sprayed onto the MSL and Mars 2020 heatshields to mitigate shedding of phenolic dust. To better understand the effects of the NuSil coating on the material response, a novel model has been implemented in PATO. In this model, the equilibrium of the charred NuSil surface is modeled as pure silica, and a constant offset, inspired by the classical spallation model, is added to the the char blowing rate and wall enthalpy to reproduce HyMETS experimental results. The model has also been used to estimate the 3D material response of the MSL heatshield. Unified Solver: In addition to the iterative loose coupling approach mentioned above, a multiphase unified solver is being developed to couple the environment (plain-fluid phase) and the porous-material phase. The solver is based on the volume averaged conservation of mass, momentum, and energy for the macroscale with closure models which include microscale effects through effective physicochemical properties. The unified solver has been used to compute flow through a porous plug and solve the Beavers and Joseph problem. Since the strong coupling between phases is inherent to this solver, modeling assumptions present in other coupling methods of material response are mitigated. This strategy also makes it feasible to capture the competition between surface and volume ablation in the same computational domain, which is usually not possible with other coupling approaches.
Material Response↗
Recent Advancements in the PATO Material Response Code
Introduction: Predicting the complicated multiphysics phenomena during atmospheric entry requires high-fidelity modeling tools to refine estimates of mission risks during entry. To this end, new capabilities are being added to the Porous-material Analysis Toolbox based on OpenFOAM (PATO) [1,2,3]. PATO is an open-source software for Computational Material Response (CMR) of reactive porous materials submitted to high-temperature environments. The objective of this work is to highlight current efforts to add to and improve upon the modeling capabilities of PATO. These include efforts to loosely couple PATO with other discipline specialized codes including hypersonic Computational Fluid Dynamics (CFD), to assess the interaction effects between pyrolysis gas blowing and the boundary layer, and Computational Solid Mechanics (CSM), to address modeling of mechanical erosion. Other refinements include surface phenomena modeling capabilities to address the effects of silicone-based coatings applied to the TPS during flight preparation, and a unified multiphase solver for a mixed porous-material and plain-fluid domain. Coupling CMR with CFD (CMR/CFD): A loose coupling between PATO and the Data Parallel Line Relaxation (DPLR) [4] CFD code has been achieved by making use of a blowing boundary condition at the heatshield surface available in DPLR. Starting with heat flux estimates with no pyrolysis gas blowing at the surface, blowing gases are computed by the CMR and passed to the CFD such that aerothermal properties of the environment can be recomputed for a new CMR computation. This leads to an iterative process which is supplemented with an estimate of the radiative heat flux using the Nonequilibrium air radiation (NEQAIR) [5] program. The entire iterative process is illustrated in Figure 1. This coupling strategy has been utilized in computing the MSL material response. The goal is to compare the coupled CMR/CFD results with material response results obtained using traditional blowing corrections. Coupling CMS with CMR: A mechanical erosion model is currently being implemented in PATO to account for the additional mass removal induced by high shear conditions. The modeling process at each timestep consists of updating the mechanical properties as a function of temperature and computing the stress tensor and displacement fields of the material. Then, a failure criteria model determines the regions in which the stress exceeds the ultimate strength values resulting in mesh movement to account for mass removal. This model allows the material response simulation to compute the recession due to both oxidation and shear-induced erosion. The model is demonstrated by computing material response of sphere-cone arc jet samples. Surface Modeling Capabilities: NuSil, a silicone-based coating, was sprayed onto the MSL and Mars 2020 heatshields to mitigate shedding of phenolic dust. To better understand the effects of the NuSil coating on the material response, a novel model has been implemented in PATO. In this model, the equilibrium of the charred NuSil surface is modeled as pure silica, and a constant offset, inspired by the classical spallation model, is added to the the char blowing rate and wall enthalpy to reproduce HyMETS experimental results. The model has also been used to estimate the 3D material response of the MSL heatshield [6]. Unified Solver: In addition to the iterative loose coupling approach mentioned above, a multiphase unified solver is being developed to couple the environment (plain-fluid phase) and the porous-material phase. The solver is based on the volume averaged conservation of mass, momentum, and energy for the macroscale with closure models which include microscale effects through effective physicochemical properties. The unified solver has been used to compute flow through a porous plug and solve the Beavers and Joseph problem [7]. Since the strong coupling between phases is inherent to this solver, modeling assumptions present in other coupling methods of material response are mitigated. This strategy also makes it feasible to capture the competition between surface and volume ablation in the same computational domain, which is usually not possible with other coupling approaches.
Thermal Protection Systems↗
Alquimia v1.0: a generic interface to biogeochemical codes – a tool for interoperable development, prototyping and benchmarking for multiphysics simulators
Alquimia v1.0 is a generic interface to geochemical solvers that facilitates development of multiphysics simulators by enabling code coupling, prototyping and benchmarking. The interface enforces the function arguments and their types for setting up, solving, serving up output data and carrying out other common auxiliary tasks while providing a set of structures for data transfer between the multiphysics code driving the simulation and the geochemical solver. Alquimia relies on a single-cell approach that permits operator splitting coupling and parallel computation. We describe the implementation in Alquimia of two widely used open-source codes that perform geochemical calculations: PFLOTRAN and CrunchFlow. We then exemplify its use for the implementation and simulation of reactive transport in porous media by two open-source flow and transport simulators: Amanzi and ParFlow. We also demonstrate its use for the simulation of coupled processes in novel multiphysics applications including the effect of multiphase flow on reaction rates at the pore scale with OpenFOAM, the role of complex biogeochemical processes in land surface models such as the E3SM Land Model (ELM) and the impact of surface–subsurface hydrological interactions on hydrogeochemical export from watersheds with the Advanced Terrestrial Simulator (ATS). These applications make it apparent that the availability of a well-defined yet flexible interface has the potential to improve the software development workflow, freeing up resources to focus on advances in process models and mechanistic understanding of coupled problems.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗