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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 937 records · Page 52
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Balanced Partnership between Donor and Acceptor Components in Nonfullerene Organic Solar Cells with >12% Efficiency

Abstract Relative to electron donors for bulk heterojunction organic solar cells (OSCs), electron acceptors that absorb strongly in the visible and even near‐infrared region are less well developed, which hinders the further development of OSCs. Fullerenes as traditional electron acceptors have relatively weak visible absorption and limited electronic tunability, which constrains the optical and electronic properties required of the donor. Here, high‐performance fullerene‐free OSCs based on a combination of a medium‐bandgap polymer donor (FTAZ) and a narrow‐bandgap nonfullerene acceptor (IDIC), which exhibit complementary absorption, matched energy levels, and blend with pure phases on the exciton diffusion length scale, are reported. The single‐junction OSCs based on the FTAZ:IDIC blend exhibit power conversion efficiencies up to 12.5% with a certified value of 12.14%. Transient absorption spectroscopy reveals that exciting either the donor or the acceptor component efficiently generates mobile charges, which do not suffer from recombination to triplet states. Balancing photocurrent generation between the donor and nonfullerene acceptor removes undesirable constraints on the donor imposed by fullerene derivatives, opening a new avenue toward even higher efficiency for OSCs.

Lin, Yuze↗
DOE OSTI2021

Population balance modeling of polyurethane foam formation with pressure‐dependent growth kernel

Abstract Polyurethane foams are widely used materials often chosen for their useful characteristics such as low thermal conductivity, ease of application, and high strength‐to‐weight ratios. Computational models are needed to predict the dynamics of the flow and expansion, and the resulting material properties, to improve manufacturing processes. In this paper, a model for PMDI, a water‐blown polyurethane foam, is presented. By extending a kinetics‐based approach by adding bubble‐scale information via a population balance equation (PBE) using the quadrature method of moments, we can track bubble size distributions during foaming. We present results from a three‐dimensional computational fluid dynamics model using arbitrary Lagrangian–Eulerian interface tracking implemented in finite element software. The model compares favorably with experimental data, including dynamics, bubble distributions measured by both camera and diffusion wave spectroscopy, and post‐test bubble size from scanning electron microscopy and density measurements from x‐ray computed tomography.

Ortiz, Weston↗
DOE OSTI2019

Helical side chain chemistry of a peptoid‐based SP‐C analogue: Balancing structural rigidity and biomimicry

Abstract Surfactant protein C (SP‐C) is an important constituent of lung surfactant (LS) and, along with SP‐B, is included in exogenous surfactant replacement therapies for treating respiratory distress syndrome (RDS). SP‐C's biophysical activity depends upon the presence of a rigid C‐terminal helix, of which the secondary structure is more crucial to functionality than precise side‐chain chemistry. SP‐C is highly sequence‐conserved, suggesting that the β‐branched, aliphatic side chains of the helix are also important. Nonnatural mimics of SP‐C were created using a poly‐ N ‐substituted glycine, or “peptoid,” backbone. The mimics included varying amounts of α‐chiral, aliphatic side chains and α‐chiral, aromatic side chains in the helical region, imparting either biomimicry or structural rigidity. Biophysical studies confirmed that the peptoids mimicked SP‐C's secondary structure and replicated many of its surface‐active characteristics. Surface activity was optimized by incorporating both structurally rigid and biomimetic side chain chemistries in the helical region indicating that both characteristics are important for activity. By balancing these features in one mimic, a novel analogue was created that emulates SP‐C's in vitro surface activity while overcoming many of the challenges related to natural SP‐C. Peptoid‐based analogues hold great potential for use in a synthetic, biomimetic LS formulation for treating RDS.

Brown, Nathan J.↗
DOE OSTI2017

Groundwater recharge estimation in arid hardrock-alluvium aquifers using combined water-table fluctuation and groundwater balance approaches

This article proposes an approach to estimate groundwater recharge using an optimization-based water-table fluctuation method combined with a groundwater balance model in an arid hardrock-alluvium region, located at the Oman–United Arab Emirates border. Here, we introduce an “effective hardrock thickness” term to identify the percentage of the considered hardrock thickness in which effective groundwater flow takes place. The proposed method is based upon a Thiessen polygon zoning approach. The method includes subpolygons to represent specific geologic units and to enhance the confidence of the estimated groundwater recharge. Two linear and 1 nonlinear submodels were developed to evaluate the model components for the calibration (October 1996 to September 2008) and validation (October 2008 to September 2013) periods. Long-term annual groundwater recharge from rainfall and return flow over the model domain are estimated as 24.62 and 5.71 Mm 3 , respectively, while the effective groundwater flow circulation is found to occur in the upper 7% of the known hardrock thickness (42 m), confirming conclusions of previous field studies. Considering a total difference in groundwater levels between eastern and western points of the study area of the order of 220 m and a 12-year monthly calibration period, a weighted root mean squared error in predicted groundwater elevation of 2.75 m is considered quite reasonable for the study area characterized by remarkable geological and hydrogeological diversity. The proposed approach provides an efficient and robust method to estimate groundwater recharge in regions with a complex geological setting in which interaction between fractured and porous media cannot be easily assessed.

58 GEOSCIENCES↗
DOE OSTI2023

Towards a heat- and mass-balanced kinetic model of TATB decomposition

We report TATB (1,3,5-triamino-2,4,6-trinitrobenzene) was thermally degraded by two small-scale analytical methods – simultaneous differential scanning calorimetry and thermogravimetric analysis (SDT) and a hot-stage microscope with Fourier Transform Infrared (FTIR) analysis capabilities. SDT used ramped heating, isothermal soaking, and thermal pretreatment at various conditions. The heat flow and mass loss were monitored during various treatment conditions to derive chemical decomposition kinetics and Arrhenius parameters. FTIR experiments used isothermal heating, and changes were monitored spectroscopically. Solid samples generated at specific conditions were collected from both methods and were analyzed by DMSO extraction followed by chemical speciation by optical and mass spectrometric methods. Characterization provided the following reaction insights: TATB decreases in a sigmoidal pattern in isothermally heated samples. Other soluble products gradually increase in concentration and then abruptly decline in concentration during the second exotherm, such as diamino-dinitro-benzofurazan and amino-nitro-benzodifurazan. FTIR showed gradual changes in the amino and nitro functionality, shifting positions and decreasing intensity for the first 40 min. Then the solid gradually appeared more like an amorphous C with N incorporated, similar to previous studies on thermally degraded TATB-type materials. Extracted residues (DMSO-soluble components removed) examined by FTIR showed an abrupt change in chemical composition between 40- and 45-min isothermal treatment, indicating early forming solids are different than later forming residues. A reliable mass- and energy-balanced global reaction network must include at least two autocatalytic reactions, either in parallel or series, and at least one must have an explicit initiation reaction having a low activation energy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Balancing Flexible Side Chains on 2D Conjugated Acceptors Enables High‐Performance Organic Solar Cell

Abstract Balancing the rigid backbones and flexible side chains of light‐harvesting materials is crucially important to reach optimized intermolecular packing, micromorphology, and thus photovoltaic performance of organic solar cells (OSCs). Herein, based on a distinctive CH‐series acceptor platform with 2D conjugation extended backbones, a series of nonfullerene acceptors (CH‐6F‐Cn) are synthesized by delicately tuning the lengths of flexible side chains fromn‐octyl ton‐amyl. A systemic investigation has revealed that the variation of the side chain's length can not only modulate intermolecular packing modes and crystallinity but also dramatically improve the micromorphology of the active layer and eventual photovoltaic parameters of OSCs. Consequently, the highest PCE of 18.73% can be achieved by OSCs employingD18:PM6:CH‐6F‐C8as light‐harvesting materials.

Chemistry↗
DOE OSTI2018

Comparing transverse momentum balance of b jet pairs in pp and PbPb collisions at $ \sqrt{s_{\mathrm{NN}}}=5.02 $ TeV

The transverse momentum balance of pairs of back-to-back b quark jets in PbPb and pp collisions recorded with the CMS detector at the LHC is reported. The center-of-mass energy in both collision systems is 5.02 TeV per nucleon pair. Compared to the pp collision baseline, b quark jets have a larger imbalance in the most central PbPb collisions, as expected from the jet quenching effect. The data are also compared to the corresponding measurement with inclusive dijets. In the most central collisions, the imbalance of b quark dijets is comparable to that of inclusive dijets.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Probabilistic Models of the Conservation and Balance Laws in Switching Regimes

A probabilistic representation is constructed for classical solution to the Cauchy problem for system of semilinear parabolic equations such that the second order terms with different coefficients enter in diagonal way, while the lower order terms enter in nondiagonal way. The systems of this kind arise as mathematical models of the parabolic conservation and balance laws and as mathematical models of dynamical systems with switching regimes.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Balancing Sodium Impurities in Alumina for Improved Properties

As there are direct and indirect impacts of feed material purity on the aluminum production process and metal grade, there is a high demand on the so-called pure smelter grade alumina (SGA)—the main feedstock for aluminum production. In this work, impurities within the precursor gibbsite used for SGA production and SGA are studied using NanoSIMS and XPS with a focus on sodium—the most abundant impurity. Although the industry trend is towards minimizing sodium due to the well-known negative impacts on the process, high sodium is also correlated with relatively attrition-resistant calcined products. Here, we show that this relationship is indirect and arises from sodium’s role in inhibiting α-alumina formation. Alpha alumina formation in SGA has previously been demonstrated to induce a macro-porous and therefore attrition-prone microstructure. Sodium distribution within the precursor gibbsite and its migration during the calcination process are proposed to be most likely responsible for the spatial distribution of α-alumina within the calcined product grain. This in turn determines the behavior of the product during its transportation and handling (i.e., attrition). Therefore, tolerance of a certain amount of sodium within the precursor material does demonstrate a net benefit while balancing its negative impacts on the process.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Thermo-hydraulic steam pipe models for district heating simulations: Simplifications to balance accuracy and simulation speed

Steam piping networks are essential for optimizing performance in industrial processes and district heating systems. However, dynamic models that balance thermo-hydraulic accuracy with computational efficiency remain limited. In response, this paper presents a new discretized steam pipe model based on the plug flow approach, capturing key thermo-hydraulic behaviors while simplifying steam phase change processes. Implemented in Modelica, the model accurately calculates temperature and pressure distributions along steam pipelines. To improve computational efficiency for district-scale simulations, five model simplifications are introduced: lumped thermo-hydraulic functions, empirical correlations, fluid state approximations, steady-state dynamics and inclusion of flow derivatives. These simplified models achieve 85%-98% accuracy in predicting pressure drop and condensation losses, including dynamic condensate behavior during pipe warm-up—a factor often overlooked in existing models. The models support diverse network configurations, scaling effectively to systems with multiple distribution pipes and connected building loads. Discrete models provide detailed insights but exhibit a cubic increase in simulation time as the network scales by N connected building O(N 2.42 ). In contrast, lumped models simulate 10–28 times faster than discrete, offering quadratic scaling of simulation time O(N 1.73 ). However, they still require 6 times more computation time than a lossless network, highlighting the inherent computational challenges of modeling compressible fluid flow. In conclusion, the steady-state lumped variant, with its near-linear scalability in computational time O(N 1.01 ), emerges as an efficient solution for preliminary design evaluations and extensive parametric studies.

15 GEOTHERMAL ENERGY↗
DOE OSTI2018

Solving numerically nonlinear systems of balance laws by multivariate sigmoidal functions approximation

A numerical method for solving systems of nonlinear one-dimensional balance laws, based on multivariate sigmoidal functions approximation, is developed. Constructive approximation theorems are first established in both, uniform and L{sup p} norms. A priori as well as a posteriori error estimates are derived for the numerical solutions, when various kinds of sigmoidal functions, such as unit step, logistic and Gompertz functions, are chosen. The residual of the numerical method is also estimated. Numerical examples are given to test the performance of the algorithm, a comparison with the Godunov method is made concerning accuracy and computational cost. Finally, the numerical stability of the method is analyzed.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Balanced truncation-rational Krylov methods for model reduction in large scale dynamical systems

In this paper, we consider the balanced truncation method for model reductions in large-scale linear and time-independent dynamical systems with multi-inputs and multi-outputs. The method is based on the solutions of two large coupled Lyapunov matrix equations when the system is stable or on the computation of stabilizing positive and semi-definite solutions of some continuous-time algebraic Riccati equations when the dynamical system is not stable. Using the rational block Arnoldi, we show how to compute approximate solutions to these large Lyapunov or algebraic Riccati equations. The obtained approximate solutions are given in a factored form and used to build the reduced order model. We give some theoretical results and present numerical examples with some benchmark models.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Balancing Impedance and Controllability in Response Reconstruction with $\mathrm{TS-IMMAT}$

In a prior work the authors proposed a variant on the Impedance Matched Multi-Axis Test (IMMAT) in which a fixture is defined, called the Transmission Simulator (TS), and the desired environment is matched at a set of sensors on the TS. If the motion of the TS is matched then the response of the rest of the component will also match, provided that the attached component has the same dynamics as it did when the environment was measured. Hence, one would like the TS to be flexible so that it reproduces the boundary conditions that the component of interest experiences during flight, but the more flexible the TS, the more shakers might be needed to control its response. This work presents a derivation that gives expressions for these two potential error sources in TS-IMMAT. Then, various case studies are presented, both on simulated and real hardware, to understand the importance of each error term in practical testing. The theory explains the phenomena that were observed when using measurements from a component that flew on a sounding rocket. The environmental response was measured and then various fixtures were attached, each comprising more of the next assembly, or the hardware to which the component was attached in flight. MIMO testing was repeated with each fixture and the results were compared to seek to understand the role of the impedance match in this type of testing. Here the results show that the number of modes that are active in the transmission simulator is also very important, and so the best solution balances these two considerations. An improved method of simulating the MIMO test is then proposed, so simulations can be used to predict what fixture, or transmission simulator, will give the best results in a TS-IMMAT test.

42 ENGINEERING↗
DOE OSTI2022

Well-Balanced Second-Order Convex Limiting Technique for Solving the Serre–Green–Naghdi Equations

In this article, we introduce a numerical method for approximating the dispersive Serre–Green–Naghdi equations with topography using continuous finite elements. The method is an extension of the hyperbolic relaxation technique introduced in Guermond et al. (J Comput Phys 450:110809, 2022). It is explicit, second-order accurate in space, third-order accurate in time, and is invariant-domain preserving. It is also well balanced and parameter free. Special attention is given to the convex limiting technique when physical source terms are added in the equations. The method is verified with academic benchmarks and validated by comparison with laboratory experimental data.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

On The Use of Sectional Techniques for the Solution of Depolymerization Population Balances: Results on a Discrete-Continuous Mesh

To study the discrete bond-breaking phenomena of depolymerization, the use of a fully continuous Population Balance Equation (PBE) is inadequate to embody all the inherent characteristics of the process, thus resulting in the need for a discrete-continuous mesh. In this work, the performance of the three most state-of-the-art sectional techniques, i.e. the fixed pivot technique (FPT), cell average technique (CAT) and finite volume scheme (FVS) in approximating discrete depolymerization using discrete-continuous PBEs was extensively compared and evaluated. The solutions from these three methods show different accuracy depending on the breakage mechanisms. For chain-end scission, the FPT and the CAT satisfactorily predict the population densities and moments whereas the FVS fails to predict the population densities but preserves the zeroth and the first moments. In the application of a discrete-continuous model, we identified a previously-not-reported issue of a precipitous drop in the number density at the boundary of discrete and continuous region specifically for chain-end scission. We successfully fixed this problem by employing the alterations proposed in this paper, to the particle allocation functions at the boundary points. For random scission, all three sectional techniques predict the population densities and moments to a high degree of accuracy, even at a very coarse mesh, through the use of our new stoichiometric kernel which is able to closely approximate the inherently discrete bond-breaking depolymerization process. The assessments in this present work intends to provide a clear-cut direction to efficient and economical modelling of depolymerization processes.

Ahamed, Firnaaz↗
DOE OSTI2026

Interactive effects of precipitation, temperature, and grazing pressure on the net ecosystem carbon balance of grazing lands across the continental United States

Grazing lands cover approximately one-third of the contiguous United States, support much of the nation's beef production, and are an important component of the U.S. terrestrial carbon budget. In this study, we quantified net ecosystem carbon balance (NECB), the net status of grazing lands as a carbon sink (C-sink) or source (C-source) and a key determinant of soil health and productivity. Our primary objective was to synthesize multiple years of annual NECB across heterogeneous grazing lands across the continental U.S and evaluate annual NECB against physical drivers (mean annual precipitation (MAP), mean annual temperature (MAT), vegetation, and moisture condition) and management practices (grazing pressure index (GPI) and fertilization history). We hypothesized that (1) NECB is higher in mesic and fertilized grasslands; (2) NECB increases with MAP and MAT but decreases with GPI; and (3) interactive effects exist among MAP, MAT, and GPI. Using carbon fluxes measured by eddy covariance towers and methane emissions including both enteric methane and manure derived from stocking rates across seven USDA Long-term Agroecosystem Research Network sites, we found: (1) grazing lands were a C-sink or carbon neutral at most sites; (2) vegetation type, moisture conditions, or fertilization had no significant effect on NECB; (3) NECB increased with MAP and MAT, but decreased with a higher GPI; and (4) MAT had a significant positive effect on NECB when MAP exceeded 750 mm (greater water availability). The effect of GPI on NECB was significantly negative when MAP was below 1000 mm, significantly negative when MAT < 12 °C and significantly positive when MAT > 16 °C. Thus, most grazing lands in our study acted as C-sinks unless water deficit, low temperature, or heavy grazing were interactively present. Understanding how climate and management influence NECB of grazing lands is key to maintaining resilient agroecosystems that secure beef production and sustain rural prosperity.

LTAR↗
DOE OSTI2022

Hot-melt extrudability of amorphous solid dispersions of flubendazole-copovidone: An exploratory study of the effect of drug loading and the balance of adjuvants on extrudability and dissolution

The FDA-approved anthelmintic flubendazole has shown potential to be repositioned to treat cancer and dry macular degeneration; however, its poor water solubility limits its use. Amorphous solid dispersions may overcome this challenge, but the balance of excipients may impact the preparation method and drug release. Here, we evaluate the influence of adjuvants and drug loading on the development of an amorphous solid dispersion of flubendazole-copovidone by hot-melt extrusion. The drug, copovidone, and adjuvants (magnesium stearate and hydroxypropyl cellulose) mixtures were statistically designed, and the process was performed in a twin-screw extruder. The study showed that flubendazole and copovidone mixtures were highly extrudable, except when drug loading was high (>40%). Furthermore, magnesium stearate positively impacted the extrusion and was more effective than hydroxypropyl cellulose. The extruded materials were evaluated by modulated differential scanning calorimetry and X-ray powder diffraction, obtaining positive amorphization and physical stability results. Pair distribution function analysis indicated the presence of drug rich domains with medium-range order structure and no evidence of polymer-drug interaction. All extrudates presented faster dissolution (HCl, pH 1.2) than pure flubendazole, and both adjuvants had a notable influence on the dissolution rate. In conclusion, hot-melt extrusion may be a viable option to obtain stable flubendazole: copovidone amorphous dispersions.

60 APPLIED LIFE SCIENCES↗