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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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At least 685 records · Page 38
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Optimal environmental and economic performance trade-offs for fifth generation district heating and cooling network topologies with waste heat recovery

Network topology greatly influences both the economic and environmental performance of fifth generation district heating and cooling (5GDHC) systems. In this study the optimal trade-offs between the environmental and economic performance of 5GDHC network topologies for a five-building district with waste heat recovery were explored. A life cycle assessment method was used to calculate the total life cycle CO 2 emissions (LCCO2) associated with the installation and operation of various network topologies. Twelve months of empirical data from a data center cooling system were analyzed to assess its suitability for integration into a 5GDHC system. The most suitable method for utilizing this waste heat was selected based on the ambient loop warm pipe setpoint, waste heat temperature, and district energy system configuration. A multi-objective optimization algorithm was used to select the 5GDHC network topology that provided the optimal trade-off between LCCO2 and life cycle cost (LCC). A trade-off parameter was employed to weigh the importance of each objective in the selection process. The results showed waste heat from the data center was suitable for integration into the 5GDHC system due to its availability and consistent temperature profile. When return temperatures of 25 °C or higher were available from the liquid-cooled system, direct pre-heating of the ambient loop warm pipe was found to be the most effective waste heat integration method. The selection of the network topology that provided the optimal trade-off between LCCO2 and LCC (optimal trade-off topology) was highly dependent on factors such as fuel prices, CO 2 prices, electricity CO 2 emissions factors, availability of waste heat, embodied CO 2 emissions associated with network installation and network infrastructure costs. Optimal trade-off topologies produced substantial LCCO2 reductions relative to corresponding LCC increases. LCCO2 reduction to LCC increase ratios from 5.78 to 117.79 were identified with CO 2 offset costs ranging from 4.77 to 60.08 ($/tCO 2 e).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

On-the-fly machine learned force fields for the study of warm dense matter: Application to diffusion and viscosity of CH

We develop a framework for on-the-fly machine learned force field (MLFF) molecular dynamics (MD) simulations of warm dense matter (WDM). In particular, we employ an MLFF scheme based on the kernel method and Bayesian linear regression, with the training data generated from the Kohn–Sham density functional theory (DFT) using the Gauss spectral quadrature method, within which we calculate energies, atomic forces, and stresses. We verify the accuracy of the formalism by comparing the predicted properties of warm dense carbon with recent Kohn–Sham DFT results in the literature. In so doing, we demonstrate that ab initio MD simulations of WDM can be accelerated by up to three orders of magnitude, while retaining ab initio accuracy. We apply this framework to calculate the diffusion coefficients and shear viscosity of CH at a density of 1 g/cm3 and temperatures in the range of 75 000–750 000 K. We find that the self- and inter-diffusion coefficients and the viscosity obey a power law with temperature, and that the diffusion coefficient results suggest a weak coupling between C and H in CH. In addition, we find agreement within standard deviation with previous results for C and CH but disagreement for H, demonstrating the need for ab initio calculations as presented here.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Thermodynamic re-modeling of the Yb-Sb system aided by first-principles calculations

Here, the thermodynamic description of the Yb-Sb binary system is developed by means of the CALculations of PHAse Diagrams (CALPHAD) method by combining experimental data in the literature and predictions from first-principles calculations based on density functional theory (DFT) in the literature and the present work. Two pseudopotentials of Yb are compared in the present DFT-based calculations with 14 and 13 f-electrons frozen in the core, i.e., 5p 6 6s 2 and 5p 6 6s 2 5 d 1 electrons as valence electrons, termed Yb_2 and Yb_3, respectively. It is shown that the phonon spectrum of the YbSb phase calculated using the Yb_3 pseudopotential does not have imaginary phonon modes and is subsequently used to predict its temperature dependent thermodynamic properties by the DFT-based quasiharmonic phonon calculations. The present thermodynamic database includes the Yb 16 Sb 11 phase in addition to five intermetallic phases that were considered in previous modeling studies, i.e., YbSb 2 , YbSb, Yb 11 Sb 10 , Yb 4 Sb 3 , and Yb 5 Sb 3 . The high temperature orthorhombic structure of the Yb 5 Sb 3 phase is not considered in the present work as it was stabilized by hydrogen. The associate solution model is used to describe the short-range ordering behavior in the liquid phase. The calculations from the present thermodynamic model show good agreement with thermochemical and phase equilibrium data from both the present work and the literature.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Direct Observations of Surface Fluxes and Air‐Sea Exchange Coefficients in Low Winds Using a Small Uncrewed Aircraft System

In the marine boundary layer, the exchange of momentum, heat, and moisture occurs between the atmosphere and ocean. Since it is too dangerous for a crewed aircraft to fly close to the ocean surface to directly obtain these measurements, a sUAS (small Uncrewed Aircraft System) is one of the only viable options. On 24 March 2023 a Black Swift Technologies S0 sUAS was deployed from the NOAA P-3 on a calm clear day off the west coast of Florida. For 23 min at the end of the mission, the sUAS flew 8 straight line legs with an average length of 2.15 km, at roughly 10 m above the ocean surface, with wind speeds between 3.0 and 4.5 m s −1 . For the first time over the open ocean using a sUAS, the 4-Hz wind and thermodynamic data was used to calculate surface momentum flux, sensible heat flux, and latent flux using both direct covariance methods and the bulk aerodynamic formulas. Since all the flux quantities can be found using both direct and indirect methods, we are able to calculate the exchange coefficients of momentum flux (C D ), latent heat flux (C E ), and sensible heat flux (C H ) with results that are generally in good agreement with previous studies over the same wind speed range. This study demonstrates the ability of sUAS to measure air-sea interactions. Future intention is to use sUAS to obtain similar measurements in high wind events such as hurricanes which could better help understand hurricane intensification and improve model physics.

Deloach, Christopher J. [Embry-Riddle Aeronautical↗
DOE OSTI2022

On the Rapid Calculation of Binding Affinities for Antigen and Antibody Design and Affinity Maturation Simulations

The accurate and efficient calculation of protein-protein binding affinities is an essential component in antibody and antigen design and optimization, and in computer modeling of antibody affinity maturation. Such calculations remain challenging despite advances in computer hardware and algorithms, primarily because proteins are flexible molecules, and thus, require explicit or implicit incorporation of multiple conformational states into the computational procedure. The astronomical size of the amino acid sequence space further compounds the challenge by requiring predictions to be computed within a short time so that many sequence variants can be tested. In this study, we compare three classes of methods for antibody/antigen (Ab/Ag) binding affinity calculations: (i) a method that relies on the physical separation of the Ab/Ag complex in equilibrium molecular dynamics (MD) simulations, (ii) a collection of 18 scoring functions that act on an ensemble of structures created using homology modeling software, and (iii) methods based on the molecular mechanics-generalized Born surface area (MM-GBSA) energy decomposition, in which the individual contributions of the energy terms are scaled to optimize agreement with the experiment. When applied to a set of 49 antibody mutations in two Ab/HIV gp120 complexes, all of the methods are found to have modest accuracy, with the highest Pearson correlations reaching about 0.6. In particular, the most computationally intensive method, i.e., MD simulation, did not outperform several scoring functions. The optimized energy decomposition methods provided marginally higher accuracy, but at the expense of requiring experimental data for parametrization. Within each method class, we examined the effect of the number of independent computational replicates, i.e., modeled structures or reinitialized MD simulations, on the prediction accuracy. We suggest using about ten modeled structures for scoring methods, and about five simulation replicates for MD simulations as a rule of thumb for obtaining reasonable convergence. We anticipate that our study will be a useful resource for practitioners working to incorporate binding affinity calculations within their protein design and optimization process.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

A sustainable cobalt separation with validation by techno-economic analysis and life-cycle assessment

Sustainable, cost-effective cobalt/nickel separations chemistry contributes to the realization of economically competitive lithium-ion battery recycling, as well as primary mining of cobalt and nickel. Such improvements can address supply chain challenges for cobalt, a critical element. Herein, we disclose a simple method for separating Co/Ni by second coordination-sphere molecular recognition. Selective cobalt precipitation is achieved using carbonate ions in an ammonia solution due to the outer-sphere, hydrogen bonding interactions between [Co(NH 3 ) 6 ] 3+ and CO 3 2− , evaluated with density functional theory calculations. We demonstrate this method on mixtures of Co/Ni chlorides comprising a 10-fold excess of Ni and provide comparisons with ore-processing systems. High purities (99.4(3)% Co; 98.2(4)% Ni) and recoveries (77(8)% Co; ∼100% Ni) were observed for both Co- and Ni-enriched products using optimized conditions. In conclusion, this method is potentially economically competitive based on initial techno-economic analysis (TEA) and life-cycle assessment (LCA) that also illustrate advantages in terms of sustainability.

cobalt↗
DOE OSTI2026

Cs X Si 15 P 21 ( X = Sn or Pb): Polar Noncentrosymmetric Si–P Frameworks Stabilized by Covalent X –P Bonding

Metal silicon phosphides composed of earth-abundant Si and P tend to exhibit semiconducting properties and adopt diverse crystal structures with relatively small additions of structure-directing elements. The potential of silicon phosphide materials in nonlinear optical applications has been hindered by the inability to systematically produce noncentrosymmetric structures with such a flexible framework. Here, in this work, two isostructural compounds with a novel noncentrosymmetric structure were made possible by the inclusion of elements with stereochemically active lone pairs (Sn 2+ and Pb 2+ ). The structures were determined through single-crystal and synchrotron powder X-ray diffraction. Analysis of chemical bonding in real space through the electron localization function revealed stereochemically active Pb 2+ and Sn 2+ species in a trigonal pyramidal coordination with {Pb/Sn}–P bonds. Such covalent bonding between Pb and P is quite uncommon in extended solids and has been reported in a few rare instances. Band structure calculations and linear optical measurements confirm the semiconducting nature of Cs X Si 15 P 21 ( X = Sn or Pb). The synthesis was optimized to yield high-purity polycrystalline samples. The nonlinear optical properties show promising second-harmonic generation (SHG) coefficients from the Kurtz–Perry method. First-principles calculations of the nonlinear optical properties support the experimentally determined SHG values and provide moderate values of birefringence, suggesting Cs X Si 15 P 21 could be phase-matchable and practical nonlinear optical materials in the mid-IR region.

crystal structure↗
DOE OSTI2023

Methodology to Generate the Decay Gamma Source for a Second Target Station Target Wedge

This report details the specifics of applying the Position-Averaged Method methodology for the calculation of the rotating lasagna-style target wedge activation and the resulting decay gamma source terms. The methodology uses MCNP® Code Version 6.2.0 with the RNUCS patch coupled with CINDER2008 from the AARE V1.0 package. The process begins with model preparations that include ensuring impurities are included in the materials in the regions of interest along with segmentation of the geometry in order to capture the decay gamma source gradients. This report also details the physics models and other MCNP®, CINDER2008, and ADVANTG 3.2.0 related options used to calculate the decay gamma source terms. ADVANTG 3.2.0 is used to generate a weight window set to aid in convergence of the neutron fluxes in the initial MCNP® protons-on-target particle transport calculation to calculate the neutron fluxes and spallation products in the regions of interest. The neutron fluxes and spallation products are then used in the CINDER2008 transmutation calculation, and the decay gamma sources are generated by the AARE_GAMMA_SOURCE_SCRIPT as a part of the AARE V1.0 package. These decay gamma sources include the energy distributions as well as the necessary distributions to sample the location of the source using the cell rejection method. The gamma sources that are produced using the methodology may be used for a wide variety of analysis involving the target wedge. This report includes the material specifications, physics options, proton source term description, geometrical configuration, and post-processing details.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Importance learning estimator for the site-averaged turnover frequency of a disordered solid catalyst

For disordered catalysts such as atomically dispersed “single-atom” metals on amorphous silica, the active sites inherit different properties from their quenched-disordered local environments. The observed kinetics are site-averages, typically dominated by a small fraction of highly active sites. Standard sampling methods require expensive ab initio calculations at an intractable number of sites to converge on the siteaveraged kinetics. We present a new method that efficiently estimates the site-averaged turnover frequency (TOF). The new estimator uses the same importance learning algorithm [Vandervelden et al., React. Chem. Eng. 5, 77 (2020)] that we previously used to compute the siteaveraged activation energy. We demonstrate the method by computing the site-averaged TOF for a simple disordered lattice model of an amorphous catalyst. The results show that with the importance learning algorithm, the site-averaged TOF and activation energy can now be obtained concurrently with orders of magnitude reduction in required ab initio calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Simulated field-modulated x-ray absorption in titania

Here, we present a method to compute the x-ray absorption near-edge structure (XANES) spectra of solid-state transition metal oxides using real-time time-dependent density functional theory, including spin–orbit coupling effects. This was performed on bulk-mimicking anatase titania (TiO 2 ) clusters, which allows for the use of hybrid functionals and atom-centered all electron basis sets. Furthermore, this method was employed to calculate the shifts in the XANES spectra of the Ti L-edge in the presence of applied electric fields to understand how external fields can modify the electronic structure, and how this can be probed using x-ray absorption spectroscopy. Specifically, the onset of t 2g peaks in the Ti L-edge was observed to red shift and the e g peaks were observed to blue shift with increasing fields, attributed to changes in the hybridization of the conduction band (3d) orbitals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

The MP{sub N} method: a new angular discretization method based on piecewise polynomial interfaces fluxes

In transport calculations, it is well known how S{sub N} method is extremely inefficient in problems where the particle physics is dominated by streaming. The ray-effect eventually produced by the insufficient angular discretization, appears to be extremely persistent with respect to the refinement of the angular quadrature. The MP{sub N} method, that relies on continuous angular representation, offers a robust remedy to such an issue. MP{sub N} is based on the decomposition of the unit sphere into solid angles and on a piecewise continuous definition of interface fluxes, which are expanded in polynomials in each solid angle. This allows propagating more than one angular degree of freedom simultaneously while maintaining unaltered the block-diagonal pattern of the displacement plus removal operator. The method is therefore well suited for the flux resolution by means of a conventional sweep algorithm. Furthermore, unlike the S{sub N} method, MP{sub N} does not rely on discrete directions and, thus, on an angular quadrature formula, but rather constructs a set of linear equations solving for the angular moments of the flux for all discrete solid angles within the sweep. MP{sub N} shows an error convergence rate higher than S{sub N} at the expense of an increased size of the coefficient matrices, so of the computational cost. Although MP{sub N} is not free from ray-effect, the latter is effectively mitigated and less persistent with respect to the increase of the angular refinement order. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

Nonadiabatic couplings from a variational excited state method based on constrained DFT

Excited Costrained Density Functional Theory (XCDFT) is a variational excited state method that extends ground state DFT to the computation of low-lying excited states. It borrows much of the machinery of Constrained DFT (CDFT) with a crucial difference: the constraint imposes a population of one electron in the Hilbert space spanned by the virtuals of a reference ground state. Here, we present theory and implementation for evaluating nonadiabatic coupling vectors (NACVs) between the first excited state computed with XCDFT and the ground state. Our NACVs are computed analytically using density functional perturbation theory with a formalism that is general enough that could be applied to CDFT diabatic states. We showcase the new method with pilot NACV calculations for the conical intersection in H 3 , the avoided crossing in selenoacrolein, and the NACV magnitudes in azobenzene. Despite complications from the nonorthogonality of the wavefunctions, XCDFT’s energy surfaces and NACVs reproduce benchmark values and respect known sum rules within a reasonable degree. This shows that XCDFT is a viable method for nonadiabatic dynamics simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Fast and accurate calculation of EXAFS Debye-Waller factors in U⁢O2 using the dynamical matrix method

Theoretical modeling of bonding dynamics in metal oxides is required for predicting their thermal conductivity, catalytic activity, and mechanical properties. A primary challenge is the scarcity of experimental methods for validating theoretical predictions of these atomic-scale dynamics. This work presents a workflow that uses experimental extended x-ray absorption fine structure (EXAFS) data collected at high temperatures to validate an interatomic force field for uranium dioxide (UO2), an important model material. The validated force field is then used to drive computationally intensive molecular dynamics (MD) simulations and as input for the much faster dynamical matrix Debye-Waller (DMDW) method. The predicted values of the Debye-Waller factors from the DMDW calculations are in good agreement with those obtained from the MD simulations, with residual pair-specific differences attributable to quantum zero-point motion at low temperatures and lattice anharmonicity at high temperatures. We further show that theoretical EXAFS spectra constructed directly from DMDW-derived Debye-Waller factors reproduce the experimental data (at relatively low temperatures) with accuracy comparable to full MD-EXAFS, providing an additional validation of the choice of the potential. This study establishes a validated, rapid computational pathway for modeling bond dynamics, naturally incorporating quantum nuclear\\\\r\\\\nstatistics absent in classical simulations, which are essential for the mechanistic understanding of complex oxide materials.

58 GEOSCIENCES↗
DOE OSTI2022

Effect of Cr and Al on Elastic Constants of FeCrAl Alloys Investigated by Molecular Dynamics Method

The FeCrAl alloy system is recognized as one of the candidate materials for accident-tolerant fuel (ATF) cladding in the nuclear power industry due to its high oxidation resistance under irradiation and high-temperature environments. The concentrations of Cr and Al have a significant effect on elastic properties of the FeCrAl alloy. In this work, elastic constants C 11 , C 12 , C 44 , bulk modulus and shear modulus of FeCrAl alloy were calculated with molecular dynamics methods. We explored compositions with 1–15 wt.% Cr and 1–5 wt.% Al at temperatures from 0 K to 750 K. The results show that the concentrations of Al and Cr have different effects on the elastic constants. When the concentration of Al was fixed, a decrease in bulk modulus and shear modulus with increasing Cr content was observed, consistent with previous experimental results. The dependence of elastic constants on temperature was also the same as in the experiments. Investigations into elastic properties of defect-containing alloys have shown that vacancies, voids, interstitials and Cr-rich precipitations have different effects on elastic properties of FeCrAl alloys. Investigations of elastic properties of defect-containing alloys have shown that vacancies, void, interstitials and Cr-rich precipitations have different effects on elastic properties of FeCrAl alloys. Therefore, the present results indicate that both the Cr and Al concentrations and radiation defects should be considered to develop and apply the FeCrAl alloy in ATF design.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Ordovician-Cambrian Units: Hierarchical Evaluation of Geologic Carbon Storage Resource Estimates

The Indiana Geological and Water Survey (IGWS) led subtask 1.1 to assess the regional distribution and estimate the storage capacity of Ordovician-Cambrian stratigraphic units located within the partnership region. A comprehensive data set of wireline logs and petrophysical information was used to generate these interpretations. These data include core analysis for porosity and permeability, mercury injection capillary pressure (MICP), and existing well data including location and stratigraphic information. This report includes storage resource estimates (SREs) for three potential storage reservoirs(limestone and dolostone from the Upper Ordovician Trenton Limestone/Black River Group and equivalent units, the Middle Ordovician St. Peter Sandstone, and primary target reservoir rocks of the Lower Ordovician and Upper Cambrian Knox Supergroup and equivalent units) calculated using six methodologies: (1) a fixed value of porosity of 10 percent in all units evaluated; (2) a unique average porosity (per well) from wireline-derived porosity (neutron, sonic, and/or density porosity for each unit); (3) porosity values from core analysis; (4) a depth-dependent porosity model (Knox Supergroup only); (5) porosity based on a model based on petrophysical facies; and (6) SREs using National Energy Technology Laboratory’s CO2 Storage prospeCtive Resource Estimation Excel aNalysis (CO2-SCREEN beta V2). All methods used the same values for thickness for each unit. However, the areal extent of each assessment was limited by the data available for each method. Estimated volumes were calculated in 1-by-1 kilometer grid cells and summarized as county and total stratigraphic unit volumes. The resultant SREs mass are displayed using boxplots, which allow for comparing data statistics (mean values and variability) between methods. Differences observed in SRE results from the six methods are mainly attributable to differences in the data and conceptual models used to interpret or estimate porosity in each method. Based on this systematic variability between methods, it is inferred that methods 1, 4, and 6 are best used for regional-scale reconnaissance estimates of storage capacity while methods 2, 3, and 5 are more appropriate for local scales where more data is required. All estimates are data-density dependent and different methods require different amounts of data for reasonable assessments. ArcMap 10.5.1 software was used to portray SREs to help visualize spatial variance of estimates for each methodology, and more importantly, to highlight those areas having the greatest total storage potential estimates.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2025

Equation of state of boron carbide B 4 ⁢C

We present the results of recent experiments conducted on the Sandia Z machine and a new tabular equation of state for B 4 ⁢C. The equation of state was calibrated to a combination of density functional calculations reported here and fits to preexisting data. It was constructed partly to recover the effects of a shock-driven, polymorphic phase transition of unknown character beginning at particle velocities of just under 3 km/s (shock pressures of 95 GPa). Some of the Z experiments included sound speeds determined by the overtaking rarefaction method, from which we calculate the Grüneisen parameter and compare with previous experiments conducted at the OMEGA laser [Fratanduono et al ., Phys. Rev. B 94 , 184107 (2016)], our own first principles calculations, and another recent tabular equation of state [Zhang et al ., Phys. Rev. E 102 , 053203 (2020)]. We also compare our results with previous static compression, thermophysical, and melt studies, finding mixed consistency. We predict the onset and completion of shock melting at 225 and 265 GPa, respectively, and predict a melt curve that is largely flat to pressures of several hundred GPa.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Dislocation dynamics in polycrystalline materials

An extension of the dislocation dynamics method to polycrystalline materials is presented with emphasis on handling interactions between dislocations and grain boundaries. The key new features of the method include: (1) a grain boundary detection algorithm, (2) new dislocation emission criteria based on power dissipation and area growth, (3) mobility of dislocations at grain boundaries, and (4) extension of topological operations e.g. mesh adaption, collision, and dissociation to handle dislocations interacting with grain boundaries. Furthermore, verification and validation examples are executed to compare our calculations with existing analytic methods, molecular dynamics simulations, and experimental observations.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Product selectivity and mass transport in levulinic acid transfer hydrogenation by monolithic MIL-100, MIL-88B and ZIF-8@Pd MOFs

The diffusion processes between adsorbent and adsorbate naturally play a significant role in the efficiency and selectivity of the heterogenous catalytic process. This paper considers the importance of diffusion processes in the transfer hydrogenation reaction of levulinic acid to γ-valerolactone by MIL-88B, MIL-100, and ZIF8@Pd monolithic catalysts. Over a period of five catalytic cycles, it was shown that the Fe-based catalysts can achieve similar conversions to the ZIF-8 supported Pd, with the only current limitation being the lower aqueous stability of these MOFs. Diffusion constants were calculated using the ZLC method, with micropore diffusion limitation found for ZIF-8 and MIL-100 monolithic frameworks at 2.7 x 10 -8 and 4.6 x 10 -8 cm 2 s -1 respectively. This diffusion limitation was also confirmed by IR spectroscopy with an increasing concentration of C—H bands on the MOF substrate post-reaction. Mass transfer coefficients, also calculated by ZLC, revealed increased mass transport for the hydrophobic ZIF-8 framework, which perhaps aids in the γ-valerolactone selectivity over side products that are produced in the absence of catalytic material, as seen for MIL-88B and MIL-100 after multiple uses.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗