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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 1,423 records · Page 79
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Insights from machine learning of carbon electrodes for electric double layer capacitors

Recent years have witnessed the broad use of carbon electrodes for electric double layer capacitors (EDLCs) because of large surface area, high porosity and low cost. Whereas experimental investigations are mostly focused on the device performance, computational studies have been rarely concerned with electrochemical properties at conditions remote from equilibrium, limiting their direct applications to materials design. Through a comprehensive analysis of extensive experimental data with various machine-learning methods, we report herein quantitative correlations between the structural features of carbon electrodes and the in-operando behavior of EDLCs including energy and power density. Machine learning allows us to identify important characteristics of activated carbons useful to optimize their efficiency in energy storage.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Computational fluid dynamics study of full-scale aerobic bioreactors: Evaluation of gas-liquid mass transfer, oxygen uptake, and dynamic oxygen distribution

Hydrodynamics, oxygen transfer, and oxygen uptake in bubble-column and airlift bioreactors were studied using multiphase Euler-Euler computational fluid dynamics (CFD) simulations. Interphase mass transfer of oxygen was modeled with a liquid mass-transfer coefficient and sustained driving force provided by a phenomenological model for microbial oxygen uptake rate (OUR). Laboratory-scale reactor simulations of a bubble-column (0.15 m diameter and 0.75 m initial liquid height) showed reasonable agreement with gas holdup and mass transfer experiments reported in the literature. Commercial-scale bubble-column and airlift reactor simulations (5 m diameter and 25 m initial liquid height) were simulated using this validated model. Similar trends for the variation of overall gas holdup and oxygen concentrations with superficial velocity were observed for both of the commercial-scale reactors. However, the simulation results indicate differences in hydrodynamics, such as better recirculation in the airlift reactors that enables favorable distribution of oxygen in the reactor.

09 BIOMASS FUELS↗
DOE OSTI2019

Simulation methods for liquid–liquid phase separation of disordered proteins

Liquid–liquid phase separation of intrinsically disordered proteins (IDPs) and other biomolecules is a highly complex but robust process used by living systems. Drawing inspiration from biology, phase separating proteins have been successfully utilized for promising applications in fields of materials design and drug delivery. These protein-based materials are advantageous due to the ability to finely tune their stimulus-responsive phase behavior and material properties, and the ability to encode biologically active motifs directly into the sequence. The number of possible protein sequences is virtually endless, which makes sequence-based design a rather daunting task, but also attractive due to the amount of control coming from exploration of this variable space. The use of computational methods in this field of research have come to the aid in several aspects, including interpreting experimental results, identifying important structural features and molecular mechanisms capable of explaining the phase behavior, and ultimately providing predictive frameworks for rational design of protein sequences. We provide an overview of computational studies focused on phase separating biomolecules and the tools that are available to researchers interested in this topic.

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

On the controlling mechanism of the upper turnover states in the NTC regime

Using n-butane, n-heptane and iso-octane as representative fuels exhibiting NTC (negative temperature coefficient) behavior, comprehensive computational studies with detailed mechanisms and theoretical analysis were performed to investigate the upper stationary point, denoted as turnover states, on the NTC curve near the higher temperature regime, where the ignition delay τ exhibits a local maximum. It is found that the global behavior of the turnover states exhibits distinctive thermodynamic and kinetic characteristics under different pressures, in that the ignition delay at the turnover states shows an Arrhenius dependence on the temperature T and an approximate inverse quadratic power law dependence on the pressure P. These global behaviors imply that the temperature and pressure of the turnover states are not independent and can be correlated by Arrhenius dependence, as ln P ∝ 1/T. Additional theoretical analyses demonstrate that such turnover states result from the competition between the low-temperature chain branching reactions and the decomposition of the intermediate species, and therefore correspond to a critical value, α, of the ratio of OH production from low-temperature chemistry. In addition, the ignition delay at the turnover state can be well correlated by the analytical expression derived by Peters et al., with the further demonstration that the pressure dependence of the turnover ignition delay mainly result from the H 2 O 2 decomposition reaction. Comparison of the current results with the literature experimental data of n-heptane ignition delay time shows very good agreement.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Anharmonicity of vibrational modes in fullerenes

Here we report a computational study of the anharmonicity of the vibrational modes of fullerenes using the “moments method” (Gao et al., 2015) with a Tersoff-style potential for carbon. We find that the frequencies of all vibrational modes drop systematically with temperature and that the size of the fullerene does not strongly determine the anharmonicity of its modes. Favorable comparison is made with experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Effects of temperature on surface-controlled dislocation multiplication in body-centered-cubic metal nanowires

Recent computational studies revealed that screw dislocations in body-centered-cubic (bcc) metal nanowires can self-multiply through cross-slip near the free surface. This unique process was termed surface-controlled dislocation multiplication (SCDM). In bcc metals, screw dislocation motion and its cross-slip behavior are often related to thermally activated processes; due to this relation, SCDM is expected to be highly temperature-sensitive. In this study, therefore, we investigated how temperature influences the SCDM in bcc molybdenum and niobium nanowires using atomistic simulations. Regardless of the difference in lattice resistance at a given temperature, both systems show similar trends of critical shear stress of SCDM with respect to temperature. Further, the temperature dependence was found to be divided into three different regimes; (1) lattice-resistance-dominant; (2) segmentation-dominant; (3) steady-state segmentation. The presence of these three regimes will be discussed in terms of the temperature-dependence of the lattice resistance and the dynamics of dislocation segmentation in the nano-scale volume. Our results provide a fundamental understanding of screw dislocation behavior in bcc metals at the nanometer scale and varying temperatures.

36 MATERIALS SCIENCE↗
DOE OSTI2027

From zonal to nodal capacity expansion planning: Spatial aggregation impacts on a realistic test-case

Solving power system capacity expansion planning (CEP) problems at realistic spatial resolutions is computationally challenging. Thus, a common practice is to solve CEP over zonal models with low spatial resolution rather than over full-scale nodal power networks. Due to improvements in solving large-scale stochastic mixed integer programs, these computational limitations are becoming less relevant, and the assumption that zonal models are realistic and useful approximations of nodal CEP is worth revisiting. Here, this work is the first to conduct a systematic computational study on the assumption that spatial aggregation can reasonably be used for ISO-scale CEP. By considering a realistic, large-scale test network based on the state of California with over 8000 buses, we find that well-designed small spatial aggregations can yield good approximations but that coarser zonal models may result in large distortions of investment decisions, e.g., capacity under-investment of up to 41% for the lowest resolution model considered.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2019

Crystallographic structure and molecular dynamics simulations of the major endoglucanase from Xanthomonas campestris pv. campestris shed light on its oligosaccharide products release pattern

Cellulases are critical enzymatic components for the transformation of plant biomass into fuels, renewable materials and green chemicals. In this work, we determined the crystal structure, pattern of hydrolysis products release, and conducted molecular dynamics simulations of the major endoglucanase from the Xanthomonas campestris pv. campestris (XccCel5A). XccCel5A has a TIM barrel fold with the catalytic site centrally placed in a binding groove surrounded by aromatic side chains. Molecular dynamics simulations show that productive position of the substrate is secured by a network of hydrogen bonds in the four main subsites, which differ in details from homologous structures. Capillary zone electrophoresis and computational studies reveal XccCel5A can act both as endoglucanase and licheninase, but there are preferable arrangements of substrate regarding β-1,3 and β-1,4 bonds within the binding cleft which are related to the enzymatic efficiency.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Bayesian strategies for uncertainty quantification of the thermodynamic properties of materials

Reliable models of the thermodynamic properties of materials are critical for industrially relevant applications that require a good understanding of equilibrium phase diagrams, thermal and chemical transport, and microstructure evolution. The goal of thermodynamic models is to capture data from both experimental and computational studies and then make reliable predictions when extrapolating to new regions of parameter space. These predictions will be impacted by artifacts present in real data sets such as outliers, systematic errors, and unreliable or missing uncertainty bounds. Such issues increase the probability of the thermodynamic model producing erroneous predictions. We present a Bayesian framework for the selection, calibration, and quantification of uncertainty of thermodynamic property models. The modular framework addresses numerous concerns regarding thermodynamic models including thermodynamic consistency, robustness to outliers, and systematic errors by the use of hyperparameter weightings and robust Likelihood and Prior distribution choices. Furthermore, the framework’s inherent transparency (e.g. our choice of probability functions and associated parameters) enables insights into the complex process of thermodynamic assessment. We introduce these concepts through examples where the true property model is known. Additionally, we demonstrate the utility of the framework through the creation of a property model from a large set of experimental specific heat and enthalpy measurements of Hafnium metal from 0 to 4900K.

36 MATERIALS SCIENCE↗
DOE OSTI2016

String flash-boiling in gasoline direct injection simulations with transient needle motion

A computational study was performed to investigate the influence of transient needle motion on gasoline direct injection (GDI) internal nozzle flow and near-field sprays. Simulations were conducted with a compressible Eulerian flow solver modeling liquid, vapor, and non-condensable gas phases with a diffuse interface. Variable rate generation and condensation of fuel vapor were captured using the homogeneous relaxation model (HRM). The non-flashing (spray G) and flashing (spray G2) conditions specified by the Engine Combustion Network were modeled using the nominal spray G nozzle geometry and transient needle lift and wobble were based upon ensemble averaged x-ray imaging preformed at Argonne National Lab. The minimum needle lift simulated was 5 μm and dynamic mesh motion was achieved with Laplacian smoothing. The results were qualitatively validated against experimental imaging and the experimental rate of injection profile was captured accurately using pressure boundary conditions and needle motion to actu- ate the injection. Needle wobble was found to have no measurable effect on the flow. Low needle lift is shown to result in vapor generation as fuel rushes past the needle. In conclusion, the internal injector flow is shown to contain many transient and interacting vortices which cause perturbations in the spray angle, fluctuations in the mass flux, and frequently result in string flash-boiling.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2020

Syntheses, solution behavior, and computational bond length analyses of trifluoromethyl and perfluoroethyl cuprate salts

Heteroleptic cuprate salts of the form [X-Cu-Y][(SIMes) 2 Cu] (SIMes = 1,3-dimesitylimidazolin-2-ylidene, X and Y = permutations of Cl, CF 3 , C 2 F 5 ) were generated by equilibrating mixtures of [(SIMes)Cu-X] and [(SIMes)Cu-Y] in CD 2 Cl 2 solvent. Here, the solubility features of the cuprates relative to the neutral species permitted the structural characterizations of new cuprates, including the first example of a mixed fluoroalkylated cuprate [(CF 3 )Cu(C 2 F 5 )][(SIMes) 2 Cu]. Computational studies (DFT and CCSD(T)) of fluoroalkylated cuprates generate Cu-C distances that are shorter than those in hydrocarbon analogues – a trend that in some cases may conflict with crystallographically determined values.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Reactivity of bio-inspired Cu(II) (N2/Py2) complexes with peroxide at room temperature

Developing coordination complexes of earth abundant metals that can perform substrate oxidations under benign conditions is an ongoing challenge. Here, the reactivity of two mononuclear Cu-complexes toward the oxidant H 2 O 2 is reported. Both complexes displayed ligand oxidation upon reaction with the oxidant. Analysis of spectroscopic data established that the respective product complexes contained mononuclear Cu(II) centers. Moreover, treatment of these Cu-complexes with oxidant in the presence of substrate resulted in the interception of ligand oxidation with preferential oxidation of the substrate. Computational studies identified plausible mechanistic pathways, suggesting a copper-oxyl intermediate as the likely reactive intermediate responsible for substrate and ligand oxidation. To our knowledge, this is the first Cu-mediated system that showed ligand oxidation, oxo-transfer capability, and external hydrocarbon oxidation under stoichiometric conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Self-inhibited State of Venezuelan Equine Encephalitis Virus (VEEV) nsP2 Cysteine Protease: A Crystallographic and Molecular Dynamics Analysis

The Venezuelan equine encephalitis virus (VEEV) belongs to the Togaviridae family and is pathogenic to both humans and equines. The VEEV non-structural protein 2 (nsP2) is a cysteine protease (nsP2pro) that processes the polyprotein and thus it is a drug target for inhibitor discovery. The atomic structure of the VEEV nsP2 catalytic domain was previously characterized by both X-ray crystallography and computational studies. A modified nsP2pro harboring a N475A mutation in the N terminus was observed to exhibit an unexpected conformation: the N-terminal residues bind to the active site, mimicking binding of a substrate. The large conformational change of the N terminus was assumed to be induced by the N475A mutation, as N475 has an important role in stabilization of the N terminus and the active site. This conformation was first observed in the N475A mutant, but we also found it while determining a crystal structure of the catalytically active nsP2pro containing the wild-type N475 active site residue and K741A/K767A surface entropy reduction mutations. This suggests that the N475A mutation is not a prerequisite for self-inhibition. Here, we describe a high resolution (1.46 Å) crystal structure of a truncated nsP2pro (residues 463–785, K741A/K767A) and analyze the structure further by molecular dynamics to study the active and self-inhibited conformations of nsP2pro and its N475A mutant. A comparison of the different conformations of the N-terminal residues sheds a light on the interactions that play an important role in the stabilization of the enzyme.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Manipulation of self-organized multi-vortical states in active magnetic roller suspensions

Ensembles of active magnetic colloids demonstrate complex collective behavior and self-organization when driven out of equilibrium by external magnetic fields. The interplay between magnetic and hydrodynamic interactions often result in spontaneous self-assembly and the emergence of localized vortices in ensembles of ferromagnetic rollers. We report experimental and computational study of the self-organized multi-vortical state in ensembles of magnetic rollers under the imposed external confining potential realized by patterned substrates. We explore the behavior of the system on a substrate patterned with shallow wells ordered in a lattice with square symmetry and lattice spacing smaller than the wells’ diameter. Here we demonstrate, that ensembles of active magnetic rollers evolve in response to changes in the geometry of the confining lattice from a globally correlated state characterized by anti-ferromagnetic vortex ordering to a state with rapidly changing particle flows and self-organized vortical states with a lattice constant larger than one of the confining pattern. Our experimental observations are accompanied by numerical simulations based on phenomenological coarse grained particle dynamics coupled to Navier–Stokes hydrodynamics in shallow water approximation. The reported results provide insights into the collective behavior of active magnetic rollers under confinement and suggest strategies for the manipulation of collective dynamic states in active magnetic liquids.

36 MATERIALS SCIENCE↗
DOE OSTI2017

The influence of mechanical constraints introduced by β annealed microstructures on the yield strength and ductility of Ti-6Al-4V

Discussed is a computational study of the influence of the microstructure’s geometric morphology on the yield strength and ductility of Ti-6Al-4V. Uniaxial tension tests were conducted on physical specimens to determine the macroscopic yield strength and ductility of two microstructural variations (mill annealed and β annealed) to establish comparisons of macroscopic properties. A multi-experimental approach was utilized to gather two dimensional and three dimensional data, which were used to inform the construction of representative β annealed polycrystals. A highly parallelized crystal plasticity finite element framework was employed to model the deformation response of the generated polycrystals subjected to uniaxial tension. To gauge the macroscopic response’s sensitivity to the morphology of the geometry, the key geometrical features - namely the number of high temperature β phase grains, α phase colonies, and size of remnant secondary β phase lamellae - were altered systematically in a suite of simulations. Both single phase and dual phase aggregates were studied. Presented are the calculated yield strengths and ductilities, and the resulting trends as functions of geometric parameters are examined in light of the heterogeneity in deformation at the crystal scale.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Computational insights into the structure of anhydrous Pu(III) oxalate

Despite the plutonium oxalate method's wide use in plutonium reprocessing, the method's mechanistic details remain unclear, particularly the identity of the plutonium oxidation state during conversion from an oxalate hydrate to the oxide. Recently, the optical vibrational spectra of Pu(III) oxalate during calcination were measured, providing an experimental reference for computational studies aimed at elucidating the oxalate structure. Here, in this work, we compare the vibrational and electronic properties of two candidate anhydrous Pu(III) oxalate structures calculated using density functional theory with recent experiments. We find that both structures are plausible and may coexist at experimental temperatures, providing insights into the broad features measured in the Raman and infrared spectra.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2015

Bismuth zinc vanadate, BiZn{sub 2}VO{sub 6}: New crystal structure type and electronic structure

We report a combined experimental and computational study of the crystal structure and electronic properties of bismuth zinc vanadate, BiZn{sub 2}VO{sub 6}, known for its visible light photocatalytic activity. The crystal structure has been solved from laboratory powder X-ray diffraction data using the repeated minimisations from random starting values method. BiZn{sub 2}VO{sub 6} adopts a new structure type, based on the following building blocks: corner- and edge-sharing ZnO{sub 4} tetrahedra, ZnO{sub 6} octahedra and VO{sub 4} tetrahedra, and Bi{sub 2}O{sub 12} dimers. It is the only known member of the BiM{sub 2}AO{sub 6} (M=Pb, Ca, Cd, Mn, Zn, Mg, Cu; A=V, P, As) family which does not appear to be structurally closely related to others. The electronic structure of BiZn{sub 2}VO{sub 6}, calculated by DFT methods, shows that it is an indirect gap semiconductor with a calculated band gap of 1.6 eV, which compares favourably to the experimentally measured value of 2.4 eV. - Graphical abstract: The crystal structure of BiZn{sub 2}VO{sub 6}, a new structure type in the BiM{sub 2}AO{sub 6} (M=Mg, Ca, Cd, Cu, Pb, Mn, Zn; A=V, P, As) family. - Highlights: • Structure solution from PXRD data by repeated minimisations from random starting values. • New structure type in the BiM{sub 2}AO{sub 6} (M=Pb, Ca, Cd, Mn, Zn, Mg, Cu; A=V, P, As) family. • Electronic structure calculation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗