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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Multiscale Modeling of CO 2 Migration and Trapping in Fractured Reservoirs with Validation by Model Comparison and Real-Site Applications (Final Technical Report)

This report documents the accomplishments achieved during the project titled “Multiscale Modeling of CO 2 Migration and Trapping in Fractured Reservoirs with Validation by Model Comparison and Real-Site Applications” funded by the US Department of Energy, Office of Fossil Energy. The objectives of the project were to develop modeling capabilities for predicting CO 2 and brine migration in fractured reservoirs during geologic carbon storage and to investigate the feasibility of carbon storage in fractured reservoirs using the newly developed modeling capabilities. To achieve these objectives new mass transfer functions were developed to adapt existing dual-continuum approaches – a commonly used approach in hydrocarbon reservoir modeling – to the CO 2 -brine system. In the dual-continuum approach the undisturbed rock matrix and the fractures are modeled as two separate continua, which are coupled through mass exchange of CO 2 and brine between the two continua. Mass transfer functions represent the mass exchange between fractures and the rock matrix, without requiring highly resolved numerical grids of individual fractures, thus allowing large modeling domains relevant to geologic carbon storage questions (tens of meters to hundreds of kilometers). Mass transfer functions for the exchange of both free-phase CO 2 and brine between fractures and rock matrix were developed for both the injection phase and the post-injection phase. During the injection phase the fractures are filled with CO 2 , while the rock matrix is initially filled with brine. Therefore, a mass transfer function was developed that is based on vertical displacement of brine by CO 2 in the rock matrix due to gravitational forces. Once CO 2 injection ceases and CO 2 migrates away from the direct vicinity of the injection site, the fractures will begin to re-fill with brine, while the rock matrix will have high CO 2 saturations. For these conditions a mass transfer functions was developed that is based on spontaneous imbibition, as the pore spaces in the rock matrix are much smaller than in the fractures. For formations with low permeability or high capillary entry pressure of the rock matrix, free-phase CO 2 may not be able to enter the rock matrix. However, free-phase CO 2 at the interface between fractures and rock matrix can dissolve into brine resident in the rock matrix. Therefore, additional mass transfer functions were developed based on aqueous-phase diffusion of CO 2 through the rock matrix. These mass transfer functions are based on existing solutions for diffusion and were expanded to be applicable to a variety of block shapes relevant to dual-continuum modeling. Implementations of the newly developed mass transfer functions showed that they give accurate results when compared to highly resolved models. In addition to developing new transfer functions, a new vertically-integrated dual-continuum modeling framework was developed. This development takes advantage of fast vertical segregation of CO 2 and brine in the fractures due to the density difference between CO 2 and brine and the high permeability of the fractures. Therefore, a vertically-integrated vertical equilibrium model for the fractures is coupled with a vertically-distributed model for the rock matrix. The newly developed approach significantly reduces the computational effort, but is only accurate for fracture permeabilities of 100 mD or higher. Finally, the newly developed models were applied to real and hypothetical geologic carbon storage sites to investigate the feasibility of using fractured reservoirs for carbon storage. The general results were, that storage of CO 2 – both as free-phase and dissolved – is feasible, but that storage capacities are likely lower than in unfractured systems. While the high permeability of the fractures reduces the injection pressure (or permits higher injection rates), fast migration of CO 2 may limit the overall storage volume, because CO 2 may escape laterally with not enough of the rock matrix being swept for effective storage.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2022

Effects of Fe atoms on hardening of a nickel matrix: Nanoindentation experiments and atom-scale numerical modeling

Significant hardening effect due to Fe concentrations in Ni-based alloys with face-centered-cubic structure has been studied by using a combined experimental and atomistic-based computational approach via nanoindentation tests. The obtained experimental load–displacement data for the [0 0 1] crystal orientation reached a qualitative good agreement with molecular dynamics simulations results, leading to strong evidence that the main strengthening factors are associated to sluggish dislocation diffusion, reduced defect sizes and the nucleation of tetrahedral stacking faults. Here, interstitial type prismatic dislocation loops mainly formed by $\frac{1}{6}$$\langle$1 1 2$\rangle$ Shockley dislocations are nucleated during the loading process, where their interaction leads to the formation of pyramidal shaped stacking fault which are mainly created by $\frac{1}{3}$$\langle$1 0 0$\rangle$ Hirth dislocations lines. Observing both types of defects coexisting in the same plastic deformation zone by both approaches. Reported mechanical data, measured experimentally and interpreted numerically, are also in accordance with microstructural SEM and TEM investigations.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Investigation of desorption of hydrogen gas from polymer matrix using thermal desorption analysis and finite element modeling

Polymer materials are used widely as sealing materials and liners in hydrogen storage and transportation infrastructure. During operating conditions, polymers are exposed to high pressure hydrogen gas periodically. When in contact, the hydrogen gas diffuses through the polymer material with ease due to its smaller sized molecules compared to the polymer molecules. In the event of rapid decompression of outside hydrogen gas, the hydrogen molecules within the polymer diffuse out. This process is known as the desorption of polymer and can cause blisters or cracking causing permanent damage to the polymer. Here, we used a combined experimental and modeling approach to investigate the desorption of the hydrogen gas in the polymer. Thermal desorption analysis (TDA) experiments were performed on the polymer sample exposed to the high-pressure hydrogen gas to measure the diffusion coefficient and equilibrium hydrogen concentration. Experiments also provided the quantity of hydrogen within the polymer during the desorption process which followed Fick’s law. However, for higher pressurization values, some anomaly was observed in the quantity of hydrogen remaining in the polymer sample. A continuum mechanics based coupled diffusion–deformation-damage model was deployed to simulate the gas desorption process in the material using the finite element method to understand its effect on the material. It was found that the anomaly in TDA results were due to the blister formation on the polymer surface which resulted in longer hydrogen retention. Simulations also showed that blister formation can be affected by multiple parameters such as the addition of filler particles, and pre-existing cavity size.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Facilitating Screening of MOFs for Mixed Matrix Membranes Using Machine Learning and the Maxwell Model

Metal organic framework (MOF)-based mixedmatrix membranes (MMMs), which embed MOF particles in polymer matrices, combine the advantages of polymeric and inorganic membranes. Multiple previous studies have used the Maxwell model together with molecular simulations and machine learning (ML) to predict the performance of MOF/polymer MMMs. However, the assumption of rigid MOF frameworks in molecular simulations limited the accuracy of the data used in the predictions, particularly in predicting molecular diffusivities. We developed a novel workflow integrating ML models with consideration of MOF flexibility to predict the permeability and selectivity of 131,722 MMMs for CO 2 /CH 4 , O 2 /N 2 and He/H 2 separations. The full range of achievable MMM performance within the Maxwell model was analyzed, and several promising MOFs were identified using this workflow. This approach offers an efficient tool for screening any polymer and MOF combination in gas separation applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

ISOTROPIC INELASTIC COLLISIONS IN A MULTITERM ATOM WITH HYPERFINE STRUCTURE

A correct modeling of the scattering polarization profiles observed in some spectral lines of diagnostic interest, the sodium doublet being one of the most important examples, requires taking hyperfine structure (HFS) and quantum interference between different J-levels into account. An atomic model suitable for taking these physical ingredients into account is the so-called multiterm atom with HFS. In this work, we introduce and study the transfer and relaxation rates due to isotropic inelastic collisions with electrons, which enter the statistical equilibrium equations (SEE) for the atomic density matrix of this atomic model. Under the hypothesis that the electron–atom interaction is described by a dipolar operator, we provide useful relations between the rates describing the transfer and relaxation of quantum interference between different levels (whose numerical values are in most cases unknown) and the usual rates for the atomic level populations, for which experimental data and/or approximate theoretical expressions are generally available. For the particular case of a two-term atom with HFS, we present an analytical solution of the SEE for the spherical statistical tensors of the upper term, including both radiative and collisional processes, and we derive the expression of the emission coefficient in the four Stokes parameters. Finally, an illustrative application to the Na i D{sub 1} and D{sub 2} lines is presented.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Corrosion of U233-Doped Uranium Oxide using Microfluidics Methods

The aim of work this year has been to investigate the role of alpha (α)-radiation and hydrogen (H 2 ) on the corrosion of uranium oxide (UO 2 ) using a microfluidic device. The microfluidic device, termed the Particle-Attached Microfluidic Electrochemical Cell, (PAMEC), enables monitoring of the UO 2 electrochemical corrosion potential (E corr ) under different environments, including de-aerated conditions and in the presence of dissolved H 2 . The Si 3 N 4 window allows us to study morphological and chemical changes under an electron microscope. We have previously demonstrated that the PAMEC matches the results from bulk electrochemical tests with UO 2 [1]. We used the high specific activity uranium (U) isotope, 233 U, (t 1/2 = 160,000 years) incorporated into UO 2 , to generate a localized a-field. The objective of the experiments were to mimic the radiation environment that would be experience at the surface of aged spent nuclear fuel (SNF) during long-term geologic disposal under anoxic conditions. Wittman et al. [2] predicted that in the presence of a pure a-radiation field and under H 2 conditions, the concentration of the radiolytic oxidant H 2 O 2 would be suppressed or even eliminated. In a UO 2 corrosion experiment this would be exhibited through a lowering of the measured UO 2 corrosion potential compared to identical conditions in the absence of dissolved H 2 . We found that the predictions of Wittman and co-workers were supported and that the corrosion potential of the 233 U-doped UO 2 in solution lowered with presence of H 2 gas and increased in the absence of H 2 , when under anoxic conditions. The PAMEC experiments indicate that H 2 O 2 has been eliminated in a solution sparged with H 2 while exposed to an a-radiation field. The corrosion potential of the a-doped 233 U(10%)- 238 UO 2 in a solution sparged with Ar/H 2 matched the corrosion potential of 238 UO 2 in solution sparged with air. This clearly demonstrated that the H 2 O 2 had been eliminated and that the only oxidant present was O 2 in this system in complete agreement with the modeling results of Wittman et al. These results point to the need to improve the Fuel Matrix Degradation (FMD) Process Model training data set that is being used in the FMD surrogate model that is being developed for the repository program. The incorporation of realistic radiation chemistry will improve the scientific basis for the FMD Model.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2018

A hybrid embedded discrete fracture model for simulating tight porous media with complex fracture systems

Numerical simulation considering complex fracture networks in tight oil reservoir becomes a hot issue during these years. Recently, embedded discrete fracture model (EDFM) shows great advantages over the DFM approaches in both calculation efficiency and simplicity of simulation workflow. EDFM has been widely used in tight oil/gas natural energy or enhanced oil recovery (EOR) development. If a large number of small-scale natural fractures exist in reservoir, the calculation efficiency of EDFM method may decrease. A new hybrid simulation model combining the EDFM and dual porosity (DP) model is proposed. The large-scale fractures are dealt with EDFM method while small scale fractures are dealt with DP model. Considering the low permeability of matrix, transient transfer between matrix and natural fracture is considered. The proposed hybrid model is validated compared with the local grid refinement (LGR) model and EDFM-MINC model, and the difference between transient transfer and pseudo-steady-state transfer effect on production is presented. Finally, two test cases are presented, and the sensitivity of some key parameters are investigated. Result shows that the new simulation model has higher calculation efficiency than LGR and EDFM-MINC models. Meanwhile, it honors a good accuracy. The pseudo-steady-state transfer between matrix and natural fracture leads to big error in tight oil production performance analysis both in single phase and two phases flow. Low matrix permeability and big matrix size increase the production difference between pseudo-steady-state transfer and transient transfer models. The proposed model can simulate reservoirs considering stochastic permeability distribution.

58 GEOSCIENCES↗
DOE OSTI2021

Solitons in lattice field theories via tight-binding supersymmetry

Reflectionless potentials play an important role in constructing exact solutions to classical dynamical systems (such as the Korteweg-de Vries equation), non-perturbative solutions of various large-N field theories (such as the Gross-Neveu model), and closely related solitonic solutions to the Bogoliubov-de Gennes equations in the theory of superconductivity. These solutions rely on the inverse scattering method, which reduces these seemingly unrelated problems to identifying reflectionless potentials of an auxiliary one-dimensional quantum scattering problem. There are several ways of constructing these potentials, one of which is quantum mechanical supersymmetry (SUSY). In this paper, motivated by recent experimental platforms, we generalize this framework to develop a theory of lattice solitons. We first briefly review the classical inverse scattering method in the continuum limit, focusing on the Korteweg-de Vries (KdV) equation and SU(N) Gross-Neveu model in the large N limit. We then generalize this methodology to lattice versions of interacting field theories. Our analysis hinges on the use of trace identities, which are relations connecting the potential of an equation of motion to the scattering data. For a discrete Schrödinger operator, such trace identities had been known as far back as Toda; however, we derive a new set of identities for the discrete Dirac operator. We then use these identities in a lattice Gross-Neveu and chiral Gross-Neveu (Nambu-Jona-Lasinio) model to show that lattice solitons correspond to reflectionless potentials associated with the discrete scattering problem. These models are of significance as they are equivalent to a mean-field theory of a lattice superconductor. To explicitly construct these solitons, we generalize supersymmetric quantum mechanics to tight-binding models. We show that a matrix transformation exists that maps a tight-binding model to an isospectral one which shares the same structure and scattering properties. The corresponding soliton solutions have both modulated hopping and onsite potential, the former of which has no analogue in the continuum limit. We explicitly compute both topological and non-topological soliton solutions as well as bound state spectra in the aforementioned models.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

A model for the sustainable selection of building envelope assemblies

The aim of this article is to define an evaluation model for the environmental impacts of building envelopes to support planners in the early phases of materials selection. The model is intended to estimate environmental impacts for different combinations of building envelope assemblies based on scientifically recognised sustainability indicators. These indicators will increase the amount of information that existing catalogues show to support planners in the selection of building assemblies. To define the model, first the environmental indicators were selected based on the specific aims of the intended sustainability assessment. Then, a simplified LCA methodology was developed to estimate the impacts applicable to three types of dwellings considering different envelope assemblies, building orientations and climate zones. This methodology takes into account the manufacturing, installation, maintenance and use phases of the building. Finally, the model was validated and a matrix in Excel was created as implementation of the model. - Highlights: • Method to assess the envelope impacts based on a simplified LCA • To be used at an earlier phase than the existing methods in a simple way. • It assigns a score by means of known sustainability indicators. • It estimates data about the embodied and operating environmental impacts. • It compares the investment costs with the costs of the consumed energy.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

A method to generate small-scale, high-resolution sedimentary bedform architecture models representing realistic geologic facies

Small-scale (mm to m) sedimentary structures (e.g. ripple lamination, cross-bedding) have received a great deal of attention in sedimentary geology. The influence of depositional heterogeneity on subsurface fluid flow is now widely recognized, but incorporating these features in physically-rational bedform models at various scales remains problematic. The current investigation expands the capability of an existing set of open-source codes, allowing generation of high-resolution 3D bedform architecture models. The implemented modifications enable the generation of 3D digital models consisting of laminae and matrix (binary field) with characteristic depositional architecture. The binary model is then populated with petrophysical properties using a textural approach for additional analysis such as statistical characterization, property upscaling, and single and multiphase fluid flow simulation. One example binary model with corresponding threshold capillary pressure field and the scripts used to generate them are provided, but the approach can be used to generate dozens of previously documented common facies models and a variety of property assignments. An application using the example model is presented simulating buoyant fluid (CO 2 ) migration and resulting saturation distribution.

58 GEOSCIENCES↗
DOE OSTI2016

Partially coherent electron transport in terahertz quantum cascade lasers based on a Markovian master equation for the density matrix

We derive a Markovian master equation for the single-electron density matrix, applicable to quantum cascade lasers (QCLs). The equation conserves the positivity of the density matrix, includes off-diagonal elements (coherences) as well as in-plane dynamics, and accounts for electron scattering with phonons and impurities. We use the model to simulate a terahertz-frequency QCL, and compare the results with both experiment and simulation via nonequilibrium Green's functions (NEGF). We obtain very good agreement with both experiment and NEGF when the QCL is biased for optimal lasing. For the considered device, we show that the magnitude of coherences can be a significant fraction of the diagonal matrix elements, which demonstrates their importance when describing THz QCLs. We show that the in-plane energy distribution can deviate far from a heated Maxwellian distribution, which suggests that the assumption of thermalized subbands in simplified density-matrix models is inadequate. As a result, we also show that the current density and subband occupations relax towards their steady-state values on very different time scales.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

Spin-1 Kitaev-Heisenberg model on a honeycomb lattice

We study the Kitaev-Heisenberg model with spin-1 local degree of freedom on a honeycomb lattice numerically by the infinite density matrix renormalization group method on a cylinder geometry. By tuning the relative value of the Kitaev and Heisenberg exchange couplings, we obtain the phase diagram with two spin liquid phases and four symmetry-broken phases. Here, we identify that the spin liquid phases are gapless by calculating the central charge at the pure Kitaev points without the Heisenberg interactions. Comparing to its spin-1/2 counterpart, the position and number of gapless modes of the spin-1 case are quite different. Due to the approximate Z 2 local conservations, the expectation value of the Wilson loop operator measuring the flux of each plaquette stays near to 1, and the static spin-spin correlations remain short range in the entire spin liquid phases.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Computer model for characterizing, screening, and optimizing electrolyte systems

Electrolyte systems in contemporary batteries are tasked with operating under increasing performance requirements. All battery operation is in some way tied to the electrolyte and how it interacts with various regions within the cell environment. Seeing the electrolyte plays a crucial role in battery performance and longevity, it is imperative that accurate, physics-based models be developed that will characterize key electrolyte properties while keeping pace with the increasing complexity of these liquid systems. Advanced models are needed since laboratory measurements require significant resources to carry out for even a modest experimental matrix. The Advanced Electrolyte Model (AEM) developed at the INL is a proven capability designed to explore molecular-to-macroscale level aspects of electrolyte behavior, and can be used to drastically reduce the time required to characterize and optimize electrolytes. Although it is applied most frequently to lithium-ion battery systems, it is general in its theory and can be used toward numerous other targets and intended applications. This capability is unique, powerful, relevant to present and future electrolyte development, and without peer. It redefines electrolyte modeling for highly-complex contemporary systems, wherein significant steps have been taken to capture the reality of electrolyte behavior in the electrochemical cell environment. This capability can have a very positive impact on accelerating domestic battery development to support aggressive vehicle and energy goals in the 21st century.

Gering, KevinL.↗
DOE OSTI2020

A Method to Represent a Well in a Three‐Dimensional Discrete Fracture Network Model

Abstract In discrete fracture network (DFN) modeling, fractures are randomly generated and placed in the model domain. The rock matrix is considered impermeable. Small fractures and isolated fractures are often ignored to reduce computational expense. As a result, the rock matrix between fractures could be large and intersections may not be found between a well introduced in the model and the hydraulically connected fracture networks (fracture backbones). To overcome this issue, this study developed a method to conceptualize a well in a three‐dimensional (3D) DFN using two orthogonal rectangular fractures oriented along the well's axis. Six parameters were introduced to parameterize the well screen and skin zone, and to control the connectivity between the well and the fracture backbones. The two orthogonal fractures were discretized using a high‐resolution mesh to improve the quality of flow and transport simulations around and along the well. The method was successfully implemented within dfnWorks 2.0 (Hyman et al. 2015) to incorporate a well in a 3D DFN and to track particles leaving an injection well and migrating to a pumping well. Verification of the method against MODFLOW/MODPATH found a perfect match in simulated hydraulic head and particle tracking. Using three examples, the study showed that the method ensured the connectivity between wells and fracture backbones, and honored the physical processes of flow and transport along and around wells in DFNs. Recommendations are given for estimating the values of the six introduced well parameters in a real‐world case study.

Pham, Hai (ORCID:0000000310164394)↗
DOE OSTI2016

GPS Spoofing Attack Characterization and Detection in Smart Grids

The problem of global positioning system (GPS) spoofing attacks on smart grids endowed with phasor measurement units (PMUs) is addressed, taking into account the dynamical behavior of the states of the system. First, it is shown how GPS spoofing introduces a timing synchronization error in the phasor readings recorded by the PMUs and alters the measurement matrix of the dynamical model. Then, a generalized likelihood ratio-based hypotheses testing procedure is devised to detect changes in the measurement matrix when the system is subjected to a spoofing attack. Monte Carlo simulations are performed on the 9-bus, 3-machine test grid to demonstrate the implication of the spoofing attack on dynamic state estimation and to analyze the performance of the proposed hypotheses test.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2013

Modeling of Interaction Layer Growth Between U-Mo Particles and an Al Matrix

Interaction layer growth between U-Mo alloy fuel particles and Al in a dispersion fuel is a concern due to the volume expansion and other unfavorable irradiation behavior of the interaction product. To reduce interaction layer (IL) growth, a small amount of Si is added to the Al. As a result, IL growth is affected by the Si content in the Al matrix. In order to predict IL growth during fabrication and irradiation, empirical models were developed. For IL growth prediction during fabrication and any follow-on heating process before irradiation, out-of-pile heating test data were used to develop kinetic correlations. Two out-of-pile correlations, one for the pure Al matrix and the other for the Al matrix with Si addition, respectively, were developed, which are Arrhenius equations that include temperature and time. For IL growth predictions during irradiation, the out-of-pile correlations were modified to include a fission-rate term to consider fission enhanced diffusion, and multiplication factors to incorporate the Si addition effect and the effect of the Mo content. The in-pile correlation is applicable for a pure Al matrix and an Al matrix with the Si content up to 8 wt%, for fuel temperatures up to 200 degrees C, and for Mo content in the range of 6 – 10wt%. In order to cover these ranges, in-pile data were included in modeling from various tests, such as the US RERTR-4, -5, -6, -7 and -9 tests and Korea’s KOMO-4 test, that were designed to systematically examine the effects of the fission rate, temperature, Si content in Al matrix, and Mo content in U-Mo particles. A model converting the IL thickness to the IL volume fraction in the meat was also developed.

99 GENERAL AND MISCELLANEOUS↗