Search NASA⌕ Search

SEARCH · Search NASA

Results for “REMOVAL”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Benchmarking a Pronghorn Model of the Natural Convection Shutdown Heat Removal Test Facility Against STAR-CCM+ (Poster)

Summary Verification of Pronghorn’s Net Radiation Transfer via Code-to-Code comparison with STAR-CCM+. Comparison based on Natural Convection Shutdown Heat-Removal Test Facility (NSTF). Near-perfect agreement if conjugate heat transfer inside the riser channels is replaced by fixed temperature. Difference of up to 5K if conjugate heat transfer is modeled (correlation vs. full CFD).

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Trace Adsorptive Removal of PFAS from Water by Optimizing the UiO‐66 MOF Interface

Abstract The confluence of pervasiveness, bioaccumulation, and toxicity in freshwater contaminants presents an environmental threat second to none. Exemplifying this trifecta, per‐ and polyfluoroalkyl substances (PFAS) present an alarming hazard among the emerging contaminants. State‐of‐the‐art PFAS adsorbents used in drinking water treatment, namely, activated carbons and ion‐exchange resins, are handicapped by low adsorption capacity, competitive adsorption, and/or slow kinetics. To overcome these shortcomings, metal–organic frameworks (MOFs) with tailored pore size, surface, and pore chemistry are promising alternatives. Thanks to the compositional modularity of MOFs and polymer–MOF composites, herein we report on a series of water‐stable zirconium carboxylate MOFs and their low‐cost polymer‐grafted composites as C 8 –PFAS adsorbents with benchmark kinetics and “parts per billion” removal efficiencies. Bespoke insights into the structure–function relationships of PFAS adsorbents are obtained by leveraging interfacial design principles on solid sorbents, creating a synergy between the extrinsic particle surfaces and intrinsic molecular building blocks.

Ilić, Nebojša↗
DOE OSTI2025

Computational screening of fly ash zeolite sorbents for boric acid removal

In the United States, many impoundments at coal-fired power plants contain elevated contaminants like arsenic, boron, barium, and selenium. Zeolites synthesized from fly ash show promise as sorbents for these contaminants. However, optimizing sorption capacity is challenging due to numerous possible topologies, silicon to aluminum (Si/Al) ratios, and cation types. In this study, molecular simulations are used to design cationic zeolites for boric acid adsorption. Force field models based on quantum mechanical calculations (PBE + D2) for Na-, Ca-, Mn-, and Fe-exchanged chabazite and LTA are presented. The new D2FF force fields reproduce DFT energies with about half the error of UFF. Zeolite performance depends on Si/Al ratio and cation type, with low Si/Al ratio chabazite (CHA) and phillipsite (PHI) zeolite frameworks exchanged with Ca 2+ or Na + /Ca 2+ mixtures showing the highest adsorption. In conclusion, these findings suggest tailored fly ash-derived zeolites could provide effective boron removal from leachate ponds.

CCR impoundment↗
DOE OSTI2022

Advance modification of polyacrylonitrile nanofibers for enhanced removal of hexavalent chromium from water

Hexavalent chromium [Cr(VI)] is a known carcinogenic and mutagenic heavy metal. Its level in drinking water is regulated worldwide to protect public health. This work presents a novel chemical method to modify the polyacrylonitrile (PAN) nanofibers for efficient Cr(VI) removal from water. The PAN nanofibers with an average diameter of 165 nm are produced using the electrospinning technique. Through a 2-step chemical modification process, the amidine polyacrylonitrile (APAN) nanofibers are synthesized by the conversion of nitrile groups [—C≡N] in PAN nanofibers into amidines [—C(N=NH)(NH 2 )]. The attenuated total reflectance Fourier transform (ATR-FTIR) spectroscopy revealed the successful conversion of nitrile groups into amidoximes, resulting in amidoximated polyacrylonitrile nanofibers, and subsequent conversion into amidine functional groups, forming the APAN nanofibers. Greater concentration of hydroxylamine hydrochloride, increased reaction time and temperature yielded higher conversion of nitrile groups into amidoximes to a maximum of 37%. The Cr(VI) uptake by APAN nanofibers was found as a multilayer adsorption process modeled by Freundlich isotherm. The maximum Langmuir Cr(VI) adsorption capacity for APAN nanofibers was found as 225 mg g -1 at pH = 3.0 after 4.0 h exposure duration. The regeneration study revealed the excellent reusability of APAN nanofibers after five adsorption/desorption cycles.

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

In‐Situ Product Removal for the Enzymatic Depolymerization of Poly(ethylene terephthalate) via a Membrane Reactor

Poly(ethylene terephthalate) (PET) is a common single-use plastic and a major contributor to plastic waste. PET upcycling through enzymatic depolymerization has drawn significant interests, but lack of robust enzymes in acidic environments remains a challenge. This study investigates in-situ product removal (ISPR) of protons and monomers from enzymatic PET depolymerization via a membrane reactor, focusing on the ICCG variant of leaf branch compost cutinase. More than two-fold improvements in overall PET depolymerization and terephthalic acid yields were achieved employing ISPR for an initial PET loading of 10 mgPET ml buffer −1 . The benefit of ISPR was reduced for a lower initial loading of 1 mgPET ml buffer −1 due to decreased need for pH stabilization of the enzyme-containing solutions. A back-of-envelop analysis suggests that at a modest dilution ratio, ISPR could help achieve savings on caustic base solutions used for pH control in a bioreactor. Our study provides valuable insights for future ISPR developments for enzymatic PET depolymerization, addressing the pressing need for more sustainable solutions towards plastic recycling and environmental conservation.

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

Removing numerical pathologies in a turbulence parameterization through convergence testing

Discretized numerical models of the atmosphere are usually intended to faithfully represent an underlying set of continuous equations, but this necessary condition is violated sometimes by subtle pathologies that have crept into the discretized equations. Such pathologies can introduce undesirable artifacts, such as sawtooth noise, into the model solutions. The presence of these pathologies can be detected by numerical convergence testing. This study employs convergence testing to verify the discretization of the Cloud Layers Unified By Binormals (CLUBB) model of clouds and turbulence. That convergence testing identifies two aspects of CLUBB's equation set that contribute to undesirable noise in the solutions. First, numerical limiters (i.e. clipping) used by CLUBB introduce discontinuities or slope discontinuities in model fields. Second, this noise can be amplified by an advective term in CLUBB's background diffusion. Smoothing the limiters and removing the advective component of the background diffusion reduces the noise and restores the expected first-order convergence in CLUBB's solutions. These model reformulations improve the results at coarser, near-operational grid spacing and time step in cumulus cloud and dry turbulence tests. In addition, convergence testing is proved to be a valuable tool for detecting pathologies, including unintended discontinuities and grid dependence, in the model equation set.

Mathematics and Computing, Geosciences↗
DOE OSTI2022

Removal of phosphorus using biochar derived from Fenton sludge: Mechanism and performance insights

Abstract A phosphorus removal biochar adsorbent was prepared from Fenton sludge. The adsorption process was optimized, and its phosphorus adsorption mechanism was discussed. It was found that the phosphorus adsorption performance of biochar prepared from single Fenton sludge (FBC‐400) was better than that of co‐pyrolysis of Fenton sludge and bamboo powder. The optimum condition was that Fenton sludge pyrolyzed at 400°C (FBC‐400). FBC‐400 had a larger specific surface area than that prepared by co‐pyrolysis with bamboo powder. And the high content of iron element could provide a higher surface charge of the biochar, thereby increasing the electrostatic adsorption of phosphorus onto FBC‐400. The phosphorus adsorption was highly pH dependent by FBC‐400, which can enhance electrostatic adsorption and increase adsorption capacity in acidic conditions. The effect of coexisting anion on adsorption performance was mainly affected by CO 3 2− , reducing the adsorption capacity by at least 49%, whereas other anions had no obvious interference. The adsorption process of FBC‐400 accorded with the pseudo‐second‐order kinetic model and the Langmuir model, which indicated that the adsorption process was monolayer adsorption and mainly chemical adsorption, and the maximum saturated phosphorus adsorption capacity was 8.77 mg g −1 . The mechanisms for phosphorus adsorption were electrostatic adsorption and inner‐sphere complexing. 1 M NaOH was used for desorption, and the adsorption capacity remained at 81% in the fifth cycle. Practitioner Points The Fenton sludge biochar usage as an adsorbent could be a win‐win strategy to convert waste biomass to valuable ‐ product. The adsorption process accorded with the Langmuir model, the maximum phosphorus adsorption capacity was 8.77 mg/g at 25°C. The adsorption mechanisms were electrostatic adsorption and inner‐sphere complexing. 1M NaOH was used for desorption, and the adsorption capacity remained at 81% in the fifth cycle.

Liu, Yanfang↗
DOE OSTI2022

Effect of second Si–O vibrational overtones/combinations on quantifying water in silicate and silica minerals using infrared spectroscopy, and an experimental method for its removal

Infrared spectroscopy (IR) is the most widely used analytical tool to quantify trace water in silicate and silica minerals. A prerequisite for highly accurate IR measurements of trace water is a good understanding of the effect of the second Si–O vibrational overtones/combination bands (2nd Si–O VOCBs) on the water peaks. Silicate and silica minerals can be divided as isolated (Q 0 ), paired (Q 1 ), ring (Q 2 ), chain (Q 1 or Q 2 ), sheet (Q 3 ) and framework (Q 4 ) structures according to the polymerization of their SiO 4 tetrahedral units, and the 2nd Si–O VOCBs of these different structural types attain different vibrational features which are expected to affect the water peaks to different extents. Here, we selected olivine (Q 0 ) and α-quartz (Q 4 ) as two endmember-like structural examples, performed extensive IR measurements on both pristine and heat-treated thin sections prepared for these two minerals, and explored the vibrational features of the 2nd Si–O VOCBs. In this work, we have found that the 2nd Si–O VOCBs are well separated from the water peaks in olivine, but severely overlap with the water peaks in α-quartz, confirming the different roles that the 2nd Si–O VOCBs play in quantifying trace water in silicate and silica minerals with different structural polymerizations. To remove the influence of the 2nd Si–O VOCBs (or any other species rather than water), an experimental protocol has been successfully developed, as approved by some fundamental equations and verified by the data of α-quartz in the literature. This development should lead to significant accuracy improvement in quantifying trace amounts of water in Earth and planetary materials.

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

Beneficiation of coal using supercritical water and carbon dioxide extraction: sulfur removal

Abstract This work explores the use of carbon dioxide, water, and their mixtures as solvent for the precombustion beneficiation of raw coal without using any toxic mineral acids in the temperature range of 200–400 °C. The fluid polarity, ionic constant, and supercritical point can be adjusted by H 2 O/CO 2 ratio and temperature. Adding carbon dioxide to hydrothermal fluid also increases the ionization by forming carbonic acid. Extractions with supercritical fluids have several benefits including enhanced mass transport, ease of separation and recycle, wide range of extractive capability and tunability, better inherent safety, and in the case of carbon dioxide and water–low cost. A semi-continuous extraction system was designed and built in which pressure, temperature and the relative flow rates of CO 2 and H 2 O can be controlled. Coal powder is kept in a packed bed and the extraction is carried out at 143 bar pressure. Using sulfur as a model heteroatom, extractive efficiency is examined as a function of the temperature, fluid composition, fluid flow, and extraction time. The results indicate that carbon dioxide, water, and supercritical water-carbon dioxide (ScWC) all can effectively extract about 50% of total sulfur from bituminous coal in 1 h. Extraction above 350 °C decreased effectiveness, and extraction above the supercritical point of pure water caused hydrothermal carbonization. ScWC extraction may provide necessary control to prevent organic dissolution while removing sulfur.

DeCuir, Matthew J.↗
DOE OSTI2025

An iterative dynamic chemical stiffness removal method for reacting flow simulations

Abstract An iterative dynamic chemical stiffness removal method (IDCSR) based on quasi-steady-state approximation (QSSA) is proposed. The IDCSR method is built on a previously developed non-iterative method which has proved to work well for small timestep sizes. A novel iterative procedure is designed in IDCSR to enable explicit time integration of stiff chemistry at relatively large timestep sizes relevant to practical reacting flow simulations. The effectiveness of the iterative procedure is first demonstrated with a toy problem and homogeneous auto-ignition with fixed integration step sizes, showing that larger timestep sizes can be allowed for explicit time integration using IDCSR compared with the previous non-iterative method. IDCSR is then compared with existing explicit chemistry solvers for simulations of homogeneous auto-ignition and shows similar or lower computational cost but significantly higher accuracy across a wide range of timestep sizes. IDCSR is further combined with an automatic adaptive time-stepping scheme for simulations of 0-D homogeneous auto-ignition and a 2-D laminar lifted n -dodecane jet flame. For the 0-D auto-ignition simulations, IDCSR is shown to reduce both the error (by 43%–90%) and computational cost (by 6–15 times) compared with existing explicit solvers, while achieving speed-up factors of up to 400 compared with VODE for a wide range of timestep sizes and reaction mechanisms. For the 2-D jet flame simulations, speed-up factors of 15 and 31 for chemistry integration, and 5 and 9 for overall simulation, are achieved by IDCSR compared with CVODE with and without analytic Jacobian, respectively.

Xu, Chao (ORCID:0000000153074159)↗
DOE OSTI2021

X-ray diffraction and in situ pressurization of dentine apatite reveals nanocrystal modulus stiffening upon carbonate removal

Bone-like materials comprise carbonated-hydroxyapatite nanocrystals (c-Ap) embedding a fibrillar collagen matrix. The mineral particles stiffen the nanocomposite by tight attachment to the protein fibrils creating a high strength and toughness material. The nanometer dimensions of c-Ap crystals make it very challenging to measure their mechanical properties. Mineral in bony tissues such as dentine contains 2~6 wt.% carbonate with possibly different elastic properties as compared with crystalline hydroxyapatite. Here we determine strain in biogenic apatite nanocrystals by directly measuring atomic deformation in pig dentine before and after removing carbonate. Transmission electron microscopy revealed the platy 3D morphology while atom probe tomography revealed carbon inside the calcium rich domains. High-energy X-ray diffraction in combination with in situ hydrostatic pressurization quantified reversible c-Ap deformations. Additionally, crystal strains differed between annealed and ashed (decarbonated) samples, following 1 or 10 h heating at 250 °C or 550 °C respectively. Measured bulk moduli (K) and a-/c-lattice deformation ratios (η) were used to generate synthetic K syn and ηsyn identifying the most likely elastic constants C 33 and C 13 for c-Ap. These were then used to calculate the nanoparticle elastic moduli. For ashed samples, we find an average E 11 =107 GPa and E 33 =128 GPa corresponding to ~5% and ~17% stiffening of the a-/c-axes of the nanocrystals as compared with the biogenic nanocrystals in annealed samples. Ashed samples exhibit ~10% lower Poisson's ratios as compared with the 0.25~0.36 range of carbonated apatite. Carbonate in c-Ap may therefore serve for tuning local deformability within bony tissues.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Complementary Measurements of Residual Stresses Before and After Base Plate Removal in an Intricate Additively-Manufactured Stainless-Steel Valve Housing

Residual stress measurements using neutron diffraction and the contour method were performed on a valve housing made from 316 L stainless steel powder with intricate three-dimensional internal features using laser powder-bed fusion additive manufacturing. The measurements captured the evolution of the residual stress fields from a state where the valve housing was attached to the base plate to a state where the housing was cut free from the base plate. Making use of this cut, thus making it a non-destructive measurement in this application, the contour method mapped the residual stress component normal to the cut plane (this stress field is completely relieved by cutting) over the whole cut plane, as well as the change in all stresses in the entire housing due to the cut. The non-destructive nature of the neutron diffraction measurements enabled measurements of residual stress at various points in the build prior to cutting and again after cutting. Good agreement was observed between the two measurement techniques, which showed large, tensile build-direction residual stresses in the outer regions of the housing. The contour results showed large changes in multiple stress components upon removal of the build from the base plate in two distinct regions: near the plane where the build was cut free from the base plate and near the internal features that act as stress concentrators. These observations should be useful in understanding the driving mechanisms for builds cracking near the base plate and to identify regions of concern for structural integrity. Neutron diffraction measurements were also used to show the shear stresses near the base plate were significantly lower than normal stresses, an important assumption for the contour method because of the asymmetric cut.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Spectroscopic insight into carbon speciation and removal on a Cu/BEA catalyst during renewable high-octane hydrocarbon synthesis

Conversion of methanol and dimethyl ether (DME) to high-octane gasoline catalyzed by beta zeolite (BEA) provides an opportunity for the production of high-quality fuels from renewable carbon sources (e.g., gasified biomass). Recent research demonstrated that a Cu-modified BEA zeolite catalyst (Cu/BEA) offered advantages over the unmodified BEA catalyst due to multifunctional Cu species that enabled incorporation of co-fed H2, reactivation of light alkanes, and reduction of products from the aromatic hydrocarbon pool. The shift in hydrocarbon pool chemistry has the potential to influence the identity and relative composition of surface carbon species that are often linked to deactivation. A detailed understanding of these carbon species is important to develop an effective and efficient regeneration procedure that can enable the transition from fundamental catalyst development to commercial application. Here, we applied complementary ex situ and in situ characterization techniques to compare the structures of surface carbon species on post-reaction Cu/BEA and unmodified BEA catalysts. Both catalysts contained acyclic and aromatic hydrocarbons along with graphitic carbon species. However, the post-reaction Cu/BEA catalyst had a lower polycyclic aromatic content, and further, the graphitic species were more hydrogenated and defective. It was also found that the presence of Cu promoted carbon removal at lower temperatures than for unmodified BEA through activation of O2 by Cu oxide during thermal oxidation. The fundamental insight into the composition of surface carbon species enabled the design of an effective and efficient regeneration strategy for the DME homologation reaction over Cu/BEA, resulting in full recovery of the catalyst activity.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2024

Quaternary ammonium salt coated air filter for bioaerosol removal from building indoor air

Developing air filters with biocidal ability is important to protect the public from infectious respiratory diseases. A simple spray-coating approach was devised to fabricate antimicrobial air filters to remove bioaerosols. Here, the commercial antimicrobial agent Goldshield 75 was coated on the air filters through covalent immobilization, endowing the fabricated filter with long-lasting biocidal ability. All coated filters significantly inhibited both Gram-positive bacteria (Micrococcus luteus) and Gram-negative bacteria (Escherichia coli). The antibacterial ability of the coated filters is similar to the commercial AeraSafe antibacterial filter. The coated filter showed over 99.9 % antibacterial efficiency 3 months after the application of the coating. Both bacterial and virus filtration efficiencies of coated charged polypropylene filter were higher than 99.9 %. The coating did not have much effect on the NaCl aerosol filtration efficiency of the filters. This simple spray-coating strategy is a practical method for producing antimicrobial air filters for the prevention of infectious respiratory diseases.

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

Mechanisms of Zn removal from water by amorphous geopolymer: Molecular-level insights from X-ray absorption spectroscopy, isotope fractionation, and surface complexation modeling

Porous geopolymers have attracted widespread attention as promising heavy metal adsorbents that can be synthesized from aluminosilicate solid wastes. However, the precise microstructural evidence for adsorbed heavy metals on geopolymers remains unclear due to the insensitivity of conventional characterization techniques on minerals with amorphous structure and surface disorder. Batch adsorption and column experiments coupled with X-ray absorption spectroscopy (XAS), Zn stable isotope, and surface complexation model (SCM) were employed to reveal the Zn removal mechanisms with coal fly ash porous geopolymer (CFAPG) at a molecular scale. The macroscopic kinetic and isothermal adsorption of Zn on CFAPG were well described by the pseudo-second-order model and Bi_Langmuir equation, respectively, indicating the presence of abundant heterogeneous active sites on the CFAPG surface. Further, two types of active sites on the CFAPG surface were identified by XAS coupled with Zn isotopes in batch experiments at pH <= 6.0: one is pH-dependent and associated with tetrahedral zinc coordi-nation, and the other is pH-insensitive and associated with octahedral zinc coordination; these sites were confirmed by the bidentate SCM as the variable charge site (surface complexation, >S-OH) and the permanent negative charge site (cation exchange, >X - ), respectively. Furthermore, the important contribution of surface co -precipitation besides surface complexation and cation exchange to the Zn adsorption on CFAPG was identified by XAS coupled with SCM in a flow-through column experiment at pH >6.0. These investigations provide a systemic understanding of the Zn adsorption mechanisms on CFAPG and an SCM reference for the application and prediction of geopolymers in heavy metal-contaminated water remediations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Performance and lifetime of intercalative water deionization cells for mono- and divalent ion removal

We report intercalative deionization (IDI) uses two cation intercalation electrodes separated by an anion exchange membrane in a symmetric cell design that has the potential to deliver electrochemically desalinated water in an energy- and water-efficient way. Here, we define and measure metrics to describe the performance and lifetime of IDI cells and compare them for NaCl and CaCl 2 feed solutions. With 20 mM NaCl, NiHCF/AEM/NiHCF flow cells achieve 10 mM average concentration change at a productivity of 20 l/h/m 2 and 5 mM average concentration change at 130 l/h/m 2 . In both cases the cells are operated at a 3C current rate and consume ~30 Wh/m 3 of energy. With 10 mM CaCl 2 , the specific capacity and salt removal of IDI flow cells is ~4 times lower. NiHCF/NiHCF beaker cells with CaCl 2 electrolyte suffer from strong capacity fade, while the same cells with NaCl electrolyte achieve 500 cycles without any capacity fade. Our post-mortem analysis using X-ray diffraction, secondary electron microscopy, energy dispersive X-ray spectroscopy, synchrotron-based X-ray absorption spectroscopy and micro X-ray fluorescence mapping reveals that NiHCF dissolves upon repeated intercalation with Ca 2+ , releasing residual K + , Ni 2+ and Fe(CN) 6 3 , which precipitates as a crystalline decomposition product on the electrodes. This side reaction deprives the active material NiHCF of charge compensating Fe, and thus accounts for the observed capacity fade.

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

Fourier-based methods for removing mesh anomalies from angle resolved photoemission spectra

Recent improvements to spatial resolution in angle-resolved photo-emission spectroscopy (ARPES) have made it common to perform measurements with a very brief dwell time, for the purpose of mapping the spectral function over large surface regions. However, rapid measurement modalities can suffer a grid-like intensity modulation due to a wire mesh that is typically placed in front of the ARPES detector to block stray electrons. Here, we explore Fourier-based methods that can effectively remove this artifact, and improve the quality of ARPES images obtained in rapid scanning modes. In conclusion, an open source software package is provided containing implementations of demonstrated algorithms.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗