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Satish Karra

Publications and source records attributed to Satish Karra.

At least 19 recordsLinked to original sources

Quantifying local and global mass balance errors in physics-informed neural networks

Physics-informed neural networks (PINN) have recently become attractive for solving partial differential equations (PDEs) that describe physics laws. By including PDE-based loss functions, physics laws such as mass balance are enforced softly in PINN. This paper investigates how mass balance constraints are satisfied when PINN is used to solve the resulting PDEs. We investigate PINN's ability to solve the 1D saturated groundwater flow equations for homogeneous and heterogeneous media and evaluate the local and global mass balance errors. We compare the obtained PINN's solution and associated mass balance errors against a two-point finite volume numerical method and the corresponding analytical solution. We also evaluate the accuracy of PINN in solving the 1D saturated groundwater flow equation with and without incorporating hydraulic heads as training data. We demonstrate that PINN's local and global mass balance errors are significant compared to the finite volume approach. Tuning the PINN's hyperparameters, such as the number of collocation points, training data, hidden layers, nodes, epochs, and learning rate, did not improve the solution accuracy or the mass balance errors compared to the finite volume solution. Mass balance errors could considerably challenge the utility of PINN in applications where ensuring compliance with physical and mathematical properties is crucial.

physics.flu-dyn

Impacts of permeability heterogeneity and background flow on supercritical CO2 dissolution in the deep subsurface

Motivated by CO2 capture and sequestration (CCS) design considerations, we consider the coupled effects of permeability heterogeneity and background flow on the dissolution of a supercritical CO2 lens into an underlying deep, confined aquifer. We present the results of a large-scale Monte Carlo simulation study examining the interaction of background flow rate and three parameters describing multi-Gaussian log-permeability fields: mean, variance, and correlation length. Hundreds of high-resolution simulations were performed using the PFLOTRAN finite volume software to model CO2 dissolution in a kilometer-scale aquifer over 1000 y. Predictive dimensionless scaling relationships relating CO2 dissolution rate to heterogeneity statistics, Rayleigh (Ra) and Peclet (Pe) numbers were developed for both gravitationally dominated free convection to background flow-dominated forced convection regimes. An empirical criterion, $\rm Pe\ = Ra^{3/4}$, was discovered for regime transition. All simulations converged quickly to a quasi-steady, approximately linear dissolution rate. However, this rate displayed profound variability between permeability field realizations sharing the same heterogeneity statistics, even under mild permeability heterogeneity. In general, increased heterogeneity was associated with a lower mean and higher variance of dissolution rate, undesirable from a CCS design perspective. The relationship between dissolution rate and background flow was found to be complex and nonlinear. Dimensionless scaling relationships were uncovered for a number of special cases. Results call into question the validity of the Boussinesq approximation in the context of modest-to-high background flow rates and the general applicability of numerical simulations without background flow.

physics.flu-dyn

The FluidFlower International Benchmark Study: Process, Modeling Results, and Comparison to Experimental Data

Successful deployment of geological carbon storage (GCS) requires an extensive use of reservoir simulators for screening, ranking and optimization of storage sites. However, the time scales of GCS are such that no sufficient long-term data is available yet to validate the simulators against. As a consequence, there is currently no solid basis for assessing the quality with which the dynamics of large-scale GCS operations can be forecasted. To meet this knowledge gap, we have conducted a major GCS validation benchmark study. To achieve reasonable time scales, a laboratory-size geological storage formation was constructed (the "FluidFlower"), forming the basis for both the experimental and computational work. A validation experiment consisting of repeated GCS operations was conducted in the FluidFlower, providing what we define as the true physical dynamics for this system. Nine different research groups from around the world provided forecasts, both individually and collaboratively, based on a detailed physical and petrophysical characterization of the FluidFlower sands. The major contribution of this paper is a report and discussion of the results of the validation benchmark study, complemented by a description of the benchmarking process and the participating computational models. The forecasts from the participating groups are compared to each other and to the experimental data by means of various indicative qualitative and quantitative measures. By this, we provide a detailed assessment of the capabilities of reservoir simulators and their users to capture both the injection and post-injection dynamics of the GCS operations.

physics.geo-ph

Predictive Scale-Bridging Simulations through Active Learning

Throughout computational science, there is a growing need to utilize the continual improvements in raw computational horsepower to achieve greater physical fidelity through scale-bridging over brute-force increases in the number of mesh elements. For instance, quantitative predictions of transport in nanoporous media, critical to hydrocarbon extraction from tight shale formations, are impossible without accounting for molecular-level interactions. Similarly, inertial confinement fusion simulations rely on numerical diffusion to simulate molecular effects such as non-local transport and mixing without truly accounting for molecular interactions. With these two disparate applications in mind, we develop a novel capability which uses an active learning approach to optimize the use of local fine-scale simulations for informing coarse-scale hydrodynamics. Our approach addresses three challenges: forecasting continuum coarse-scale trajectory to speculatively execute new fine-scale molecular dynamics calculations, dynamically updating coarse-scale from fine-scale calculations, and quantifying uncertainty in neural network models.

cs.LG

Quantum Algorithm Implementations for Beginners

As quantum computers become available to the general public, the need has arisen to train a cohort of quantum programmers, many of whom have been developing classical computer programs for most of their careers. While currently available quantum computers have less than 100 qubits, quantum computing hardware is widely expected to grow in terms of qubit count, quality, and connectivity. This review aims to explain the principles of quantum programming, which are quite different from classical programming, with straightforward algebra that makes understanding of the underlying fascinating quantum mechanical principles optional. We give an introduction to quantum computing algorithms and their implementation on real quantum hardware. We survey 20 different quantum algorithms, attempting to describe each in a succinct and self-contained fashion. We show how these algorithms can be implemented on IBM's quantum computer, and in each case, we discuss the results of the implementation with respect to differences between the simulator and the actual hardware runs. This article introduces computer scientists, physicists, and engineers to quantum algorithms and provides a blueprint for their implementations.

cs.ET

AdjointNet: Constraining machine learning models with physics-based codes

Physics-informed Machine Learning has recently become attractive for learning physical parameters and features from simulation and observation data. However, most existing methods do not ensure that the physics, such as balance laws (e.g., mass, momentum, energy conservation), are constrained. Some recent works (e.g., physics-informed neural networks) softly enforce physics constraints by including partial differential equation (PDE)-based loss functions but need re-discretization of the PDEs using auto-differentiation. Training these neural nets on observational data showed that one could solve forward and inverse problems in one shot. They evaluate the state variables and the parameters in a PDE. This re-discretization of PDEs is not necessarily an attractive option for domain scientists that work with physics-based codes that have been developed for decades with sophisticated discretization techniques to solve complex process models and advanced equations of state. This paper proposes a physics constrained machine learning framework, AdjointNet, allowing domain scientists to embed their physics code in neural network training workflows. This embedding ensures that physics is constrained everywhere in the domain. Additionally, the mathematical properties such as consistency, stability, and convergence vital to the numerical solution of a PDE are still satisfied. We show that the proposed AdjointNet framework can be used for parameter estimation (and uncertainty quantification by extension) and experimental design using active learning. The applicability of our framework is demonstrated for four flow cases. Results show that AdjointNet-based inversion can estimate process model parameters with reasonable accuracy. These examples demonstrate the applicability of using existing software with no changes in source code to perform accurate and reliable inversion of model parameters.

math.NA

Multilevel Graph Partitioning for Three-Dimensional Discrete Fracture Network Flow Simulations

We present a topology-based method for mesh-partitioning in three-dimensional discrete fracture network (DFN) simulations that take advantage of the intrinsic multi-level nature of a DFN. DFN models are used to simulate flow and transport through low-permeability fractured media in the subsurface by explicitly representing fractures as discrete entities. The governing equations for flow and transport are numerically integrated on computational meshes generated on the interconnected fracture networks. Modern high-fidelity DFN simulations require high-performance computing on multiple processors where performance and scalability depend partially on obtaining a high-quality partition of the mesh to balance work-loads and minimize communication across all processors. The discrete structure of a DFN naturally lends itself to various graph representations. We develop two applications of the multilevel graph partitioning algorithm to partition the mesh of a DFN. In the first, we project a partition of the graph based on the DFN topology onto the mesh of the DFN and in the second, this projection is used as the initial condition for further partitioning refinement of the mesh. We compare the performance of these methods with standard multi-level graph partitioning using graph-based metrics (cut, imbalance, partitioning time), computational-based metrics (FLOPS, iterations, solver time), and total run time. The DFN-based and the mesh-based partitioning methods are comparable in terms of the graph-based metrics, but the time required to obtain the partition is several orders of magnitude faster using the DFN-based partitions. In combination, these partitions are several orders of magnitude faster than the mesh-based partition. In turn, this hybrid method outperformed both of the other methods in terms of the total run time.

physics.comp-ph

Large-scale Inversion of Subsurface Flow Using Discrete Adjoint Method

Sensitivity analysis plays an important role in searching for constitutive parameters (e.g. permeability) subsurface flow simulations. The mathematics behind is to solve a dynamic constrained optimization problem. Traditional methods like finite difference and forward sensitivity analysis require computational cost that increases linearly with the number of parameters times number of cost functions. Discrete adjoint sensitivity analysis (SA) is gaining popularity due to its computational efficiency. This algorithm requires a forward run followed by a backward run who involves integrating adjoint equation backward in time. This was done by doing one forward solve and store the snapshot by checkpointing. Using the checkpoint data, the adjoint equation is numerically integrated. The computational cost of this algorithm only depends on the number of cost functions and does not depend on the number of parameters. The algorithm is highly powerful when the parameter space is large, and in our case of heterogeneous permeability the number of parameters is proportional to the number of grid cells. The aim of this project is to implement the discrete sensitivity analysis method in parallel to solve realistic subsurface problems. To achieve this goal, we propose to implement the algorithm in parallel using data structures such as TSAdjoint and TAO. This paper dealt with large-scale subsurface flow inversion problem with discrete adjoint method. This method can effectively reduce the computational cost in sensitivity analysis.

physics.comp-ph

Towards Solving the Navier-Stokes Equation on Quantum Computers

In this paper, we explore the suitability of upcoming novel computing technologies, in particular adiabatic annealing based quantum computers, to solve fluid dynamics problems that form a critical component of several science and engineering applications. We start with simple flows with well-studied flow properties, and provide a framework to convert such systems to a form amenable for deployment on such quantum annealers. We analyze the solutions obtained both qualitatively and quantitatively as well as the sensitivities of the various solution selection schemes on the obtained solution.

math.NA

Branching of Hydraulic Cracks in Gas or Oil Shale with Closed Natural Fractures: How to Master Permeability

While the hydraulic fracturing technology, aka fracking (or fraccing, frac), has become highly developed and astonishingly successful, a consistent formulation of the associated fracture mechanics that would not conflict with some observations is still unavailable. It is attempted here. Classical fracture mechanics, as well as the current commercial softwares, predict vertical cracks to propagate without branching from the perforations of the horizontal well casing, which are typically spaced at 10 m or more. However, to explain the gas production rate at the wellhead, the crack spacing would have to be only about 0.1 m, which would increase the overall gas permeability of shale mass about 10,000$\times$. This permeability increase has generally been attributed to a preexisting system of orthogonal natural cracks, whose spacing is about 0.1 m. But their average age is about 100 million years, and a recent analysis indicated that these cracks must have been completely closed by secondary creep of shale in less than a million years. Here it is considered that the tectonic events that produced the natural cracks in shale must have also created weak layers with nano- or micro-cracking damage. It is numerically demonstrated that a greatly enhanced permeability along the weak layers, with a greatly increased transverse Biot coefficient, must cause the fracking to engender lateral branching and the opening of hydraulic cracks along the weak layers, even if these cracks are initially almost closed. A finite element crack band model, based on recently developed anisotropic spherocylindrical microplane constitutive law, demonstrates these findings.

physics.geo-ph

CHROTRAN: A mathematical and computational model for in situ heavy metal remediation in heterogeneous aquifers

Groundwater contamination by heavy metals is a critical environmental problem for which in situ remediation is frequently the only viable treatment option. For such interventions, a three-dimensional reactive transport model of relevant biogeochemical processes is invaluable. To this end, we developed a model, CHROTRAN, for in situ treatment, which includes full dynamics for five species: a heavy metal to be remediated, an electron donor, biomass, a nontoxic conservative bio-inhibitor, and a biocide. Direct abiotic reduction by donor-metal interaction as well as donor-driven biomass growth and bio-reduction are modeled, along with crucial processes such as donor sorption, bio-fouling and biomass death. Our software implementation handles heterogeneous flow fields, arbitrarily many chemical species and amendment injection points, and features full coupling between flow and reactive transport. We describe installation and usage and present two example simulations demonstrating its unique capabilities. One simulation suggests an unorthodox approach to remediation of Cr(VI) contamination.

q-bio.OT

A Model for Tracking Fronts of Stress-Induced Permeability Enhancement

Using an analogy to the classical Stefan problem, we construct evolution equations for the fluid pore pressure on both sides of a propagating stress-induced damage front. Closed form expressions are derived for the position of the damage front as a function of time for the cases of thermally-induced damage as well as damage induced by over-pressure. We derive expressions for the flow rate during constant pressure fluid injection from the surface corresponding to a spherically shaped subsurface damage front. Finally, our model results suggest an interpretation of field data obtained during constant pressure fluid injection over the course of 16 days at an injection site near Desert Peak, NV.

physics.geo-ph

Diffusion of a fluid through a viscoelastic solid

This paper is concerned with the diffusion of a fluid through a viscoelastic solid undergoing large deformations. Using ideas from the classical theory of mixtures and a thermodynamic framework based on the notion of maximization of the rate of entropy production, the constitutive relations for a mixture of a viscoelastic solid and a fluid (specifically Newtonian fluid) are derived. By prescribing forms for the specific Helmholtz potential and the rate of dissipation, we derive the relations for the partial stress in the solid, the partial stress in the fluid, the interaction force between the solid and the fluid, and the evolution equation of the natural configuration of the solid. We also use the assumption that the volume of the mixture is equal to the sum of the volumes of the two constituents in their natural state as a constraint. Results from the developed model are shown to be in good agreement with the experimental data for the diffusion of various solvents through high temperature polyimides that are used in the aircraft industry. The swelling of a viscoelastic solid under the application of an external force is also studied.

cs.CE

A model for the degradation of polyimides due to oxidation

Polyimides, due to their superior mechanical behavior at high temperatures, are used in a variety of applications that include aerospace, automobile and electronic packaging industries, as matrices for composites, as adhesives etc. In this paper, we extend our previous model in [S. Karra, K. R. Rajagopal, Modeling the non-linear viscoelastic response of high temperature polyimides, Mechanics of Materials, In press, doi:10.1016/j.mechmat.2010.09.006], to include oxidative degradation of these high temperature polyimides. Appropriate forms for the Helmholtz potential and the rate of dissipation are chosen to describe the degradation. The results for a specific boundary value problem, using our model compares well with the experimental creep data for PMR-15 resin that is aged in air.

cond-mat.mtrl-sci

Modeling the Non-linear Viscoelastic Response of High Temperature Polyimides

A constitutive model is developed to predict the viscoelastic response of polyimide resins that are used in high temperature applications. This model is based on a thermodynamic framework that uses the notion that the `natural configuration' of a body evolves as the body undergoes a process and the evolution is determined by maximizing the rate of entropy production in general and the rate of dissipation within purely mechanical considerations. We constitutively prescribe forms for the specific Helmholtz potential and the rate of dissipation (which is the product of density, temperature and the rate of entropy production), and the model is derived by maximizing the rate of dissipation with the constraint of incompressibility, and the reduced energy dissipation equation is also regarded as a constraint in that it is required to be met in every process that the body undergoes. The efficacy of the model is ascertained by comparing the predictions of the model with the experimental data for PMR-15 and HFPE-II-52 polyimide resins.

math.NA

On Modeling the Response of Synovial Fluid: Unsteady Flow of a Shear-Thinning, Chemically-Reacting Fluid Mixture

We study the flow of a shear-thinning, chemically-reacting fluid that could be used to model the flow of the synovial fluid. The actual geometry where the flow of the synovial fluid takes place is very complicated, and therefore the governing equations are not amenable to simple mathematical analysis. In order to understand the response of the model, we choose to study the flow in a simple geometry. While the flow domain is not a geometry relevant to the flow of the synovial fluid in the human body it yet provides a flow which can be used to assess the efficacy of different models that have been proposed to describe synovial fluids. We study the flow in the annular region between two cylinders, one of which is undergoing unsteady oscillations about their common axis, in order to understand the quintessential behavioral characteristics of the synovial fluid. We use the three models suggested by Hron et al. [ J. Hron, J. M\'{a}lek, P. Pust\v{e}jovsk\'{a}, K. R. Rajagopal, On concentration dependent shear-thinning behavior in modeling of synovial fluid flow, Adv. in Tribol. (In Press).] to study the problem, by appealing to a semi-inverse method. The assumed structure for the velocity field automatically satisfies the constraint of incompressibility, and the balance of linear momentum is solved together with a convection-diffusion equation. The results are compared to those associated with the Newtonian model. We also study the case in which an external pressure gradient is applied along the axis of the cylindrical annulus.

math.NA

On Maxwell fluid with relaxation time and viscosity depending on the pressure

We study a variant of the well known Maxwell model for viscoelastic fluids, namely we consider the Maxwell fluid with viscosity and relaxation time depending on the pressure. Such a model is relevant for example in modelling behaviour of some polymers and geomaterials. Although it is experimentally known that the material moduli of some viscoelastic fluids can depend on the pressure, most of the studies concerning the motion of viscoelastic fluids do not take such effects into account despite their possible practical significance in technological applications. Using a generalized Maxwell model with pressure dependent material moduli we solve a simple boundary value problem and we demonstrate interesting non-classical features exhibited by the model.

math.NA

A thermodynamic framework to develop rate-type models for fluids without instantaneous elasticity

In this paper, we apply the thermodynamic framework recently put into place by Rajagopal and co-workers, to develop rate-type models for viscoelastic fluids which do not possess instantaneous elasticity. To illustrate the capabilities of such models we make a specific choice for the specific Helmholtz potential and the rate of dissipation and consider the creep and stress relaxation response associated with the model. Given specific forms for the Helmholtz potential and the rate of dissipation, the rate of dissipation is maximized with the constraint that the difference between the stress power and the rate of change of Helmholtz potential is equal to the rate of dissipation and any other constraint that may be applicable such as incompressibility. We show that the model that is developed exhibits fluid-like characteristics and is incapable of instantaneous elastic response. It also includes Maxwell-like and Kelvin-Voigt-like viscoelastic materials (when certain material moduli take special values).

math.NA