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At least 1,171 records · Page 65

Toward large-scale simulation of residual stress and distortion in wire and arc additive manufacturing

In this study, we aim to advance the structural analysis of wire and arc additive manufacturing (WAAM) by considering the thermomechanical features inherent in direct energy deposition. Simulation approaches including the iterative substructure method (ISM), dynamic mesh refining method (DMRM), and graphics processing unit (GPU) based explicit finite element method (FEM) were developed for accelerating additive manufacturing stress analysis that is very time consuming by conventional numerical methods. ISM and DMRM take advantage of the strong nonlinearity phenomenon near the moving heat source by reducing the global iterations and refining the local mesh, respectively. In addition to the use of GPUs, the explicit FEM is accelerated by a time scaling technique based on the inherent strain concept. The residual stress and distortion of two large builds were analyzed, showing very consistent numerical results and good agreement with experiments. Compared with the commercial software Abaqus, the novel approaches reduced the computational cost substantially without compromising accuracy. The GPU code showed the highest computational efficiency (30~70×), while DMRM and ISM had acceleration factors of 9× and 3×, respectively. Finally, such high-fidelity modeling approaches will be very useful for building up a digital twin of WAAM to reduce development time and cost.

36 MATERIALS SCIENCE↗

A residual-based shock capturing scheme for the continuous/discontinuous spectral element solution of the 2D shallow water equations

The high-order numerical solution of the non-linear shallow water equations is susceptible to Gibbs oscillations in the proximity of strong gradients. In this paper, we tackle this issue by presenting a shock capturing model based on the numerical residual of the solution. Via numerical tests, we demonstrate that the model removes the spurious oscillations in the proximity of strong wave fronts while preserving their strength. Furthermore, for coarse grids, it prevents energy from building up at small wave-numbers. When applied to the continuity equation to stabilize the water surface, the addition of the shock capturing scheme does not affect mass conservation. We found that our model improves the continuous and discontinuous Galerkin solutions alike in the proximity of sharp fronts propagating on wet surfaces. Furthermore, in the presence of wet/dry interfaces, however, the model needs to be enhanced with the addition of an inundation scheme which, however, we do not address in this paper.

58 GEOSCIENCES↗

Impact of storage and blending of algae and forest product residue on fuel blendstock production

Seasonal impacts on the production of algae biomass require blending with other feedstocks such as wood to maintain consistent annual conversion capacity. Idaho National Laboratory (INL) has developed a long-term storage strategy for algae biomass using ensiling, or anaerobic wet storage, that was tested for blends of algae and wood to stabilize the feedstock supply for processing to fuels. Additionally, blending biomass (algae and wood) leverages existing biomass storage approaches commonly used by the feed and forage industry. Earlier research also has demonstrated positive results that indicate ensiling is more effective and economical in normalizing biomass feedstock supply prior to conversions such as HTL (hydrothermal liquefaction) than preserving biomass by drying. By assessing impacts beginning with upstream logistic operations and proceeding through each conversion step, this work focuses on conversion of ensiled and blended biomass to fungible liquid transportation fuel blendstocks. This is accomplished by conversion of the blended biomass (62% Chlorella sp. blended with 38% loblolly pine forest product residues [FPR]) to bio-crude through HTL and subsequent upgrading through HT (hydrotreating) with a commercial refinery catalyst analogous to a refinery process to produce hydrocarbon fuel. In this work, results indicate that carbon retention and quality are preserved in both the bio-crude and upgraded fuel from the ensiled blend, indicating the potential of this approach for managing seasonal variations in algae biomass productivity.

09 BIOMASS FUELS↗

Influence of residual chlorine on Ru/TiO 2 active sites during CO 2 methanation

Titania-supported ruthenium (Ru/TiO 2 ) is an established catalyst for the hydrogenation of carbon dioxide to methane (Sabatier reaction). Chlorine contamination, owed to the RuCl 3 precursor, is demonstrated to have a detrimental impact on methanation activity. After calcination and reduction the catalyst contains residual chlorine, shown by XPS. An aqueous ammonia wash removes Cl without leaching Ru. The washed catalysts exhibit improvements in CH 4 site-time yields. Low Ru loading catalysts encounter the greatest activity enhancements after washing (~4.5-fold). DFT calculations indicate that chlorine and CO 2 directly compete for adsorption on Ru step sites, with Cl impeding the adsorption of CO 2 at under-coordinated sites and at higher Cl coverages. H 2 -chemisorption/TPR show that Cl removal lowers the onset of low temperature H 2 dissociation on Ru. Finally, DRIFTS provide evidence that the removal of Cl facilitates low temperature dissociative binding of CO 2 , indicated by the formation of surface bound linear CO species.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Economic analysis of CCUS: Accelerated development for CO 2 EOR and storage in residual oil zones under the context of 45Q tax credit

Residual oil zones (ROZ) undergoing CO 2 Enhanced Oil Recovery (CO 2 -EOR) may benefit from specific strategies to maximize their value. We evaluated several strategies for producing from a Permian Basin, West Texas, USA field’s ROZ. This ROZ lies below the main pay zone (MPZ) of the field. Such brownfield ROZs occur in the Permian Basin and elsewhere. Since brownfield ROZs are hydraulically connected to the MPZs, development sequences and schemes influence oil production, CO 2 storage, and net present value (NPV). We conducted economic assessments of various CO 2 injection/production schemes in the stacked ROZ-MPZ reservoir based on flow simulations of a high-resolution geocellular model built from wireline logs and core data and calibrated through production history matching. Flow simulations of water alternating gas (WAG) injection, such as switching injection from the MPZ to the ROZ and commingled production, were studied. Simulation results showed that simultaneous CO 2 injection into the MPZ and ROZ lead to the largest oil production and, generally, the largest NPV. If instead, CO 2 was simultaneously injected into the MPZ and ROZ, then into the ROZ alone, this maximized CO 2 storage. CO 2 storage can be used as a tax credit under the Internal Revenue Code, Section 45Q. Storage performance depends on the development approach and WAG ratio. Developing the ROZ increased storage compared to only producing from the MPZ. The WAG ratio to maximize oil production did not always yield the largest NPV. These findings are potentially applied to other Brownfield ROZs, which are common below San Andres reservoirs in the Permian Basin and other basins. ROZ development can increase oilfields’ NPV and carbon storage potential. Our study can serve as an analog for similar reservoirs. Here this work provides valuable insights into the further optimization of brownfield ROZ development and information for operators to plan to develop stacked ROZ-MPZ reservoirs.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Elucidating the Influence of Residual Polymer and Gas Environment on the Electronic Structure of a Graphene Layer Using in Situ APXPS

We use in situ ambient pressure X-ray photoelectron spectroscopy (APXPS) and ultraviolet photoelectron spectroscopy (UPS) to develop an effective method for studying changes in the graphene (Gr) electronic structure according to certain circumstance. The amount of polymethyl methacrylate (PMMA) residual polymer (RP), inevitably generated during the Gr transfer process, is significantly reduced from Gr surface by thermal annealing. This processed Gr is then sequentially exposed to specific gas environments (Ar, N 2 , O 2 , and CO 2 ), and APXPS or UPS is carried out to investigate the variations in the Gr electronic structure including the work function. When the amount of PMMA RP on Gr is reduced, the position of the main carbon peak shifts by more than 0.4 eV to a higher binding energy (in XPS spectra), and the secondary electron cutoff moves by about 0.2 eV to a lower binding energy (in UPS spectra). These changes are generally caused by a decrease in the Gr work function. On the other hand, exposure to the gas environments at different temperatures that we investigated did not produce significant changes in the work function and chemical states of Gr. These results confirm that the material in contact with Gr should be considered to achieve the desired Gr performance in electronics.

36 MATERIALS SCIENCE↗

Acetylation and glycation of fibrinogen in vitro occur at specific lysine residues in a concentration dependent manner: A mass spectrometric and isotope labeling study

Highlights: Black-Right-Pointing-Pointer Fibrinogen was incubated in vitro with glucose or aspirin. Black-Right-Pointing-Pointer Acetylations and glycations were found at twelve lysine sites by mass spectrometry. Black-Right-Pointing-Pointer The labeling by aspirin and glucose occurred dose-dependently. Black-Right-Pointing-Pointer No competition between glucose and aspirin for binding to fibrinogen was found. -- Abstract: Aspirin may exert part of its antithrombotic effects through platelet-independent mechanisms. Diabetes is a condition in which the beneficial effects of aspirin are less prominent or absent - a phenomenon called 'aspirin resistance'. We investigated whether acetylation and glycation occur at specific sites in fibrinogen and if competition between glucose and aspirin in binding to fibrinogen occurs. Our hypothesis was that such competition might be one explanation to 'aspirin resistance' in diabetes. After incubation of fibrinogen in vitro with aspirin (0.8 mM, 24 h) or glucose (100 mM, 5-10 days), we found 12 modified sites with mass spectrometric techniques. Acetylations in the {alpha}-chain: {alpha}K191, {alpha}K208, {alpha}K224, {alpha}K429, {alpha}K457, {alpha}K539, {alpha}K562, in the {beta}-chain: {beta}K233, and in the {gamma}-chain: {gamma}K170 and {gamma}K273. Glycations were found at {beta}K133 and {gamma}K75, alternatively {gamma}K85. Notably, the lysine 539 is a site involved in FXIII-mediated cross-linking of fibrin. With isotope labeling in vitro, using [{sup 14}C-acetyl]salicylic acid and [{sup 14}C]glucose, a labeling of 0.013-0.084 and 0.12-0.5 mol of acetylated and glycated adduct/mol fibrinogen, respectively, was found for clinically (12.9-100 {mu}M aspirin) and physiologically (2-8 mM glucose) relevant plasma concentrations. No competition between acetylation and glycation could be demonstrated. Thus, fibrinogen is acetylated at several lysine residues, some of which are involved in the cross-linking of fibrinogen. This may mechanistically explain why aspirin facilitates fibrin degradation. We find no support for the idea that glycation of fibrin(ogen) interferes with acetylation of fibrinogen.

60 APPLIED LIFE SCIENCES↗

A conserved serine residue regulates the stability of Drosophila Salvador and human WW domain-containing adaptor 45 through proteasomal degradation

Highlights: •Ser-17 is key for the stability of Drosophila Sav. •Ala mutation of Ser-17 promotes the proteasomal degradation of Sav. •Ser-17 residue is not the main target of Hpo-induced Sav stabilization. •Hpo-dependent and -independent mechanisms regulate Sav stability. •This mechanism is conserved in the homologue of Sav, human WW45. -- Abstract: The Hippo (Hpo) pathway is a conserved tumor suppressor pathway that controls organ size through the coordinated regulation of apoptosis and proliferation. Drosophila Salvador (Sav), which limits organ size, is a core component of the Hpo pathway. In this study, Ser-17 was shown to be important for the stability of Sav. Alanine mutation of Ser-17 promoted the proteasomal degradation of Sav. Destabilization and stabilization of the Sav protein mediated by alanine mutation of Ser-17 and by Hpo, respectively, were independent of each other. This implies that the stability of Sav is controlled by two mechanisms, one that is Ser-17-dependent and Hpo-independent, and another that is Ser-17-independent and Hpo-dependent. These dual mechanisms also regulated the human counterpart of Drosophila Sav, WW domain-containing adaptor 45 (WW45). The conservation of this regulation adds to its significance in normal physiology and tumorigenesis.

60 APPLIED LIFE SCIENCES↗

PTPRT regulates the interaction of Syntaxin-binding protein 1 with Syntaxin 1 through dephosphorylation of specific tyrosine residue

Highlights: •PTPRT is a brain-specific, expressed, protein tyrosine phosphatase. •PTPRT regulated the interaction of Syntaxin-binding protein 1 with Syntaxin 1. •PTPRT dephosphorylated the specific tyrosine residue of Syntaxin-binding protein 1. •Dephosphorylation of Syntaxin-binding protein 1 enhanced the interaction with Syntaxin 1. •PTPRT appears to regulate the fusion of synaptic vesicle through dephosphorylation. -- Abstract: PTPRT (protein tyrosine phosphatase receptor T), a brain-specific tyrosine phosphatase, has been found to regulate synaptic formation and development of hippocampal neurons, but its regulation mechanism is not yet fully understood. Here, Syntaxin-binding protein 1, a key component of synaptic vesicle fusion machinery, was identified as a possible interaction partner and an endogenous substrate of PTPRT. PTPRT interacted with Syntaxin-binding protein 1 in rat synaptosome, and co-localized with Syntaxin-binding protein 1 in cultured hippocampal neurons. PTPRT dephosphorylated tyrosine 145 located around the linker between domain 1 and 2 of Syntaxin-binding protein 1. Syntaxin-binding protein 1 directly binds to Syntaxin 1, a t-SNARE (soluble N-ethylmaleimide-sensitive factor attachment protein receptor) protein, and plays a role as catalysts of SNARE complex formation. Syntaxin-binding protein 1 mutant mimicking non-phosphorylation (Y145F) enhanced the interaction with Syntaxin 1 compared to wild type, and therefore, dephosphorylation of Syntaxin-binding protein 1 appeared to be important for SNARE-complex formation. In conclusion, PTPRT could regulate the interaction of Syntaxin-binding protein 1 with Syntaxin 1, and as a result, the synaptic vesicle fusion appeared to be controlled through dephosphorylation of Syntaxin-binding protein 1.

60 APPLIED LIFE SCIENCES↗

Site specific oxidation of amino acid residues in rat lens γ-crystallin induced by low-dose γ-irradiation

Although cataracts are a well-known age-related disease, the mechanism of their formation is not well understood. It is currently thought that eye lens proteins become abnormally aggregated, initially causing clumping that scatters the light and interferes with focusing on the retina, and ultimately resulting in a cataract. The abnormal aggregation of lens proteins is considered to be triggered by various post-translational modifications, such as oxidation, deamidation, truncation and isomerization, that occur during the aging process. Such modifications, which are also generated by free radical and reactive oxygen species derived from γ-irradiation, decrease crystallin solubility and lens transparency, and ultimately lead to the development of a cataract. In this study, we irradiated young rat lenses with low-dose γ-rays and extracted the water-soluble and insoluble protein fractions. The water-soluble and water-insoluble lens proteins were digested with trypsin, and the resulting peptides were analyzed by LC-MS. Specific oxidation sites of methionine, cysteine and tryptophan in rat water-soluble and -insoluble γE and γF-crystallin were determined by one-shot analysis. The oxidation sites in rat γE and γF-crystallin resemble those previously identified in γC and γD-crystallin from human age-related cataracts. Our study on modifications of crystallins induced by ionizing irradiation may provide useful information relevant to human senile cataract formation. - Highlights: • Low-dose γ-rays induced oxidation at specific residues in γE- and γF-crystallin. • The number of oxidation sites was higher in insoluble than soluble crystallins. • γ-Irradiation closely mimics the oxidation that occur in senile human cataracts.

60 APPLIED LIFE SCIENCES↗

Absence of residual structure in the intrinsically disordered regulatory protein CP12 in its reduced state

The redox switch protein CP12 is a key player of the regulation of the Benson–Calvin cycle. Its oxidation state is controlled by the formation/dissociation of two intramolecular disulphide bridges during the day/night cycle. CP12 was known to be globally intrinsically disordered on a large scale in its reduced state, while being partly ordered in the oxidised state. By combining Nuclear Magnetic Resonance and Small Angle X-ray Scattering experiments, we showed that, contrary to secondary structure or disorder predictions, reduced CP12 is fully disordered, with no transient or local residual structure likely to be precursor of the structures identified in the oxidised active state and/or in the bound state with GAPDH or PRK. These results highlight the diversity of the mechanisms of regulation of conditionally disordered redox switches, and question the stability of oxidised CP12 scaffold. - Highlights: • CP12 is predicted to form two helices in its N-terminal sequence. • Reduced CP12 is disordered as a random coil according to SAXS. • Limited or no transient structures are observed in reduced CP12 by NMR.

60 APPLIED LIFE SCIENCES↗

Redox regulation of plant S-nitrosoglutathione reductase activity through post-translational modifications of cysteine residues

Highlights: • Plant GSNORs are inhibited by cysteine oxidative modification by H{sub 2}O{sub 2}. • GSNORs are inhibited by NO and nitroxyl though reversible cysteine modifications. • Oxidative and nitrosative inhibition of GSNOR can be reversed by reducing agents. • S-nitrosation of conserved cysteine 271 was confirmed in inhibited GSNOR enzyme. Nitric oxide (NO) is considered as a signalling molecule involved in a variety of important physiological and pathological processes in plant and animal systems. The major pathway of NO reactions in vivo represents S-nitrosation of thiols to form S-nitrosothiols. S-nitrosoglutathione reductase (GSNOR) is the key enzyme in the degradation pathway of S-nitrosoglutathione (GSNO), a low-molecular weight adduct of NO and glutathione. GSNOR indirectly regulates the level of protein S-nitrosothiol in the cells. This study was focused on the dynamic regulation of the activity of plant GSNORs through reversible S-nitrosation and/or oxidative modifications of target cysteine residues. Pre-incubation with NO/NO{sup −} donors or hydrogen peroxide resulted in a decreased reductase and dehydrogenase activity of all studied plant GSNORs. Incubation with thiol reducing agent completely reversed inhibitory effects of nitrosative modifications and partially also oxidative inhibition. In biotin-labelled samples, S-nitrosation of plant GSNORs was confirmed after immunodetection and using mass spectrometry S-nitrosation of conserved Cys271 was identified in tomato GSNOR. Negative regulation of constitutive GSNOR activity in vivo by nitrosative or oxidative modifications might present an important mechanism to control GSNO levels, a critical mediator of the downstream signalling effects of NO, as well as for formaldehyde detoxification in dehydrogenase reaction mode.

60 APPLIED LIFE SCIENCES↗

Generative $β$-hairpin design using a residue-based physicochemical property landscape

De novo peptide design is a new frontier that has broad application potential in the biological and biomedical fields. Most existing models for de novo peptide design are largely based on sequence homology that can be restricted based on evolutionarily derived protein sequences and lack the physicochemical context essential in protein folding. Generative machine learning for de novo peptide design is a promising way to synthesize theoretical data that are based on, but unique from, the observable universe. In this study, we created and tested a custom peptide generative adversarial network intended to design peptide sequences that can fold into the -hairpin secondary structure. This deep neural network model is designed to establish a preliminary foundation of the generative approach based on physicochemical and conformational properties of 20 canonical amino acids, for example, hydrophobicity and residue volume, using extant structure-specific sequence data from the PDB. The beta generative adversarial network model robustly distinguishes secondary structures of hairpin from α helix and intrinsically disordered peptides with an accuracy of up to 96% and generates artificial -hairpin peptide sequences with minimum sequence identities around 31% and 50% when compared against the current NCBI PDB and nonredundant databases, respectively. These results highlight the potential of generative models specifically anchored by physicochemical and conformational property features of amino acids to expand the sequence-to-structure landscape of proteins beyond evolutionary limits.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Residual service life of carbonated structures based on site non-destructive tests

Assessing the residual service life of carbonated reinforced concrete structures is typically conducted by measuring cover depths and carbonation of drilled cores, assuming the ''square root law'' for the progress of the carbonation front. Given the large spatial variability of carbonation depths, the required number of cores becomes prohibitive. A model is presented, based on numerous experimental data, by which the carbonation rate can be estimated by means of non-destructive site measurements of the air-permeability kT. A Weibull distribution of the carbonation rate K{sub c} is fitted to the results, which is a function of kT. Hence, for each kT value measured on site coupled with the cover depth x{sub d}, expected, optimistic and pessimistic values of the corrosion initiation time can be obtained without the need of drilling cores. The method is validated on 111 paired results of kT and x{sub d}, obtained on the emblematic Tokyo's Museum of Western Art.

36 MATERIALS SCIENCE↗

Analysis of semivolatile organics in liquid radioactive residue using sorptive stir bar and solvent back-extraction

Current methods for semivolatiles analysis in radioactive samples can produce large volumes of radioactive solvent residue. A method utilizing stir-bar sorptive extraction has been explored in this work for its applicability to radioactive waste samples. This low solvent analytical method may accelerate remediation, minimize hazardous solvent waste, and reduce exposure risk to workers. Organic compounds (polyaromatic hydrocarbons, chlorinated aromatics, and phenolic compounds) were chosen as surrogates for common Liquid Waste System (LWS) contaminants at Savannah River Site (Aiken, SC). Stir-bar extraction parameters (extraction time, matrix modification, and effective pH range) and solvent back extraction parameters (solvent type, volume, and extraction time) were optimized experimentally for the chosen compounds. Affinity of the stir-bar extraction polymer to radionuclides Cs-137 and Am-241 was observed to determine radionuclide concentration effects. The stir-bar method achieved mean recovery of 100 ± 0.7% (1σ), relative to 114 ± 7% using solvent extraction, while reducing weekly method hands-on time by 93.4% and solvent volume consumption by 99.3%. Sensitivity was improved by 378% in simulated tank waste and 278% in real-world LWS matrix, relative to solvent extraction. This work has produced a safe and optimized method for the low solvent analysis of organics in legacy radioactive tank waste by stir-bar sorptive extraction.

GC-MS↗

Machining-inducted residual strain and ductile-brittle transition in sapphire revealed by X-ray nanoprobe diffraction microscopy

Hard X-ray nanoprobe diffraction microscopy is employed to investigate machining-induced residual lattice strain in single-crystal sapphire following ultra-precision orthogonal plunge cutting. In this study, tilt-series and single-angle acquisition strategies are systematically compared to evaluate their capability for resolving lattice variations associated with the machining process. An analytical framework is developed to enable the efficient and reliable extraction of strains, which serve as strain-based indicators of changes in the dominant deformation mechanism. The measured high-dimensional strain exhibits spatial heterogeneity and systematic evolution along the cutting path, consistent with deformation-regime changes from ductile response to crack-prone behavior.

Liang, Rui↗

Surrogate construction via weight parameterization of residual neural networks

Surrogate model development is a critical step for uncertainty quantification or other sample-intensive tasks for complex computational models. Here, in this work, we develop a multi-output surrogate form using a class of neural networks (NNs) that employ shortcut connections, namely Residual NNs (ResNets). ResNets are known to regularize the surrogate learning problem and improve the efficiency and accuracy of the resulting surrogate. Inspired by the continuous, Neural ODE analogy, we augment ResNets with weight parameterization strategy with respect to ResNet depth. Weight-parameterized ResNets regularize the NN surrogate learning problem and allow better generalization with a drastically reduced number of learnable parameters. We demonstrate that weight-parameterized ResNets are more accurate and efficient than conventional feed-forward multi-layer perceptron networks. We also compare various options for parameterization of the weights as functions of ResNet depth. We demonstrate the results on both synthetic examples and a large scale earth system model of interest.

97 MATHEMATICS AND COMPUTING↗

Polyaniline-based all-polymeric adhesive layer: An effective lightning strike protection technology for high residual mechanical strength of CFRPs

Carbon fiber reinforced plastics (CFRPs) are vulnerable to lightning strikes due to their low electrical conductivity and low heat resistance. A lightning strike can damage CFRP structure catastrophically. Most common lightning strike protection (LSP) technology, consists of expanded metal foils/films on top of composite structures. This technology possesses disadvantages such as increased weight, galvanic corrosion, expensive integration and repair costs. In the present study, authors introduce a novel, easy to apply and all-polymeric LSP material. A doped intrinsic conductive polymer i.e. Polyaniline (PANI) dispersed in a thermosetting cross-linking polymer divinylbenzene (DVB) has been used to prepare an adhesive layer of 0.25–0.4 mm thickness. CFRP structure coated with PANI-based LSP layer, when tested against simulated lightning impulse current of 100 kA, demonstrated effective dissipation of the current, rendering almost 100% safety to the CFRP structure. PANI showed the capability to create a 3-D conductive network due to its self-assembling property, which makes it superior compared to its counterpart carbon/metal nano-filler based LSP technologies. Almost 100% residual strength of PANI-LSP protected CFRPs is reported in this work.

42 ENGINEERING↗