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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Molecular Toolkit for Gene Expression Control and Genome Modification in Rhodococcus opacus PD630

Rhodococcus opacus PD630 is a non-model, gram-positive bacterium that possesses desirable traits for lignocellulosic biomass conversion. In particular, it has a relatively rapid growth rate, exhibits genetic tractability, produces high quantities of lipids, and can tolerate and consume toxic, lignin-derived aromatic compounds. Despite these unique, industrially relevant characteristics, R. opacus has been underutilized due to a lack of reliable genetic parts and engineering tools. In this work, we developed a molecular toolbox for reliable gene expression control and genome modification in R. opacus. To facilitate predictable gene expression, a constitutive promoter library spanning ~45-fold in output was constructed. To improve the characterization of available plasmids, the copy numbers of four heterologous and nine endogenous plasmids were determined using quantitative PCR. The molecular toolbox was further expanded by screening a previously unreported antibiotic resistance marker (HygR) and constructing a curable plasmid backbone for temporary gene expression (pB264). Furthermore, a system for genome modification was devised, and three neutral integration sites were identified using a novel combination of transcriptomic data, genomic architecture, and growth rate analysis. Finally, the first reported system for targeted, tunable gene repression in Rhodococcus was developed by utilizing CRISPR interference (CRISPRi). Overall, this work greatly expands the ability to manipulate and engineer R. opacus, making it a viable new chassis for bioproduction from renewable feedstocks.

09 BIOMASS FUELS↗
DOE OSTI2020

Boosting alkaline hydrogen evolution: the dominating role of interior modification in surface electrocatalysis

The alkaline hydrogen evolution reaction (A-HER) holds great promise for clean hydrogen fuel generation but its practical utilization is severely hindered by the sluggish kinetics for water dissociation in alkaline solutions. Traditional ways to improve the electrochemical kinetics for A-HER catalysts have been focusing on surface modification, which still can not meet the demanding requirements for practical water electrolysis because of catalyst surface deactivation. In this work, we report an interior modification strategy to significantly boost the A-HER performance. Specifically, a trace amount of Pt was doped in the interior Co 2 P (Pt–Co 2 P) to introduce a stronger dopant–host interaction than that of the surface-modified catalyst. Consequently, the local chemical state and electronic structure of the catalysts were adjusted to improve the electron mobility and reduce the energy barriers for hydrogen adsorption and H–H bond formation. As a proof-of-concept, the interior-modified Pt–Co 2 P shows a reduced onset potential at near-zero volts for the A-HER, low overpotentials of 2 mV and 58 mV to achieve 10 and 100 mA cm –2 , and excellent durability for long-term utilization. The interior-modified Pt–Co 2 P delivers superior A-HER performance to Pt/C and other state-of-the-art electrocatalysts. This work will open a new avenue for A-HER catalyst design.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Hydrogen plasma induced modification of photoluminescence from a-SiN{sub x}:H thin films

Low temperature (250–350 °C) hydrogen plasma annealing (HPA) treatments have been performed on amorphous hydrogenated silicon nitride (a-SiN{sub x}:H) thin films having a range of compositions and subsequent modification of photoluminescence (PL) is investigated. The PL spectral shape and peak positions for the as deposited films could be tuned with composition and excitation energies. HPA induced modification of PL of these films is found to depend on the N/Si ratio (x). Upon HPA, the PL spectra show an emergence of a red emission band for x ≤ 1, whereas an overall increase of intensity without change in the spectral shape is observed for x > 1. The emission observed in the Si rich films is attributed to nanoscale a-Si:H inclusions. The enhancement is maximum for off-stoichiometric films (x ∼ 1) and decreases as the compositions of a-Si (x = 0) and a-Si{sub 3}N{sub 4} (x = 1.33) are approached, implying high density of non-radiative defects around x = 1. The diffusion of hydrogen in these films is also analyzed by Elastic Recoil Detection Analysis technique.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Modification of vortex dynamics and transport properties of transitional axisymmetric jets using zero-net-mass-flux actuation

We study the near field of a zero-net-mass-flux (ZNMF) actuated round jet using direct numerical simulations. The Reynolds number of the jet Re{sub D} = 2000 and three ZNMF actuators are used, evenly distributed over a circle, and directed towards the main jet. The actuators are triggered in phase, and have a relatively low momentum coefficient of C{sub μ} = 0.0049 each. We study four different control frequencies with Strouhal numbers ranging from St{sub D} = 0.165 to St{sub D} = 1.32; next to that, also two uncontrolled baseline cases are included in the study. We find that this type of ZNMF actuation leads to strong deformations of the near-field jet region that are very similar to those observed for non-circular jets. At the end of the jet's potential core (x/D = 5), the jet-column cross section is deformed into a hexagram-like geometry that results from strong modifications of the vortex structures. Two mechanisms lead to these modifications, i.e., (i) self-deformation of the jet's primary vortex rings started by distortions in their azimuthal curvature by the actuation, and (ii) production of side jets by the development and subsequent detachment of secondary streamwise vortex pairs. Further downstream (x/D = 10), the jet transforms into a triangular pattern, as the sharp corner regions of the hexagram entrain fluid and spread. We further investigate the global characteristics of the actuated jets. In particular when using the jet preferred frequency, i.e., St{sub D} = 0.33, parameters such as entrainment, centerline decay rate, and mean turbulent kinetic energy are significantly increased. Furthermore, high frequency actuation, i.e., St{sub D} = 1.32, is found to suppress the mechanisms leading to large scale structure growth and turbulent kinetic energy production. The simulations further include a passive scalar equation, and passive scalar mixing is also quantified and visualized.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

First-principles investigation of the electronic and Li-ion diffusion properties of LiFePO{sub 4} by sulfur surface modification

We present a first-principles calculation for the electronic and Li-ion diffusion properties of the LiFePO{sub 4} (010) surface modified by sulfur. The calculated formation energy indicates that the sulfur adsorption on the (010) surface of the LiFePO{sub 4} is energetically favored. Sulfur is found to form Fe-S bond with iron. A much narrower band gap (0.67 eV) of the sulfur surface-modified LiFePO{sub 4} [S-LiFePO{sub 4} (010)] is obtained, indicating the better electronic conductive properties. By the nudged elastic band method, our calculations show that the activation energy of Li ions diffusion along the one-dimensional channel on the surface can be effectively reduced by sulfur surface modification. In addition, the surface diffusion coefficient of S-LiFePO{sub 4} (010) is estimated to be about 10{sup −11} (cm{sup 2}/s) at room temperature, which implies that sulfur modification will give rise to a higher Li ion carrier mobility and enhanced electrochemical performance.

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

Atomistic simulation of laser-pulse surface modification: Predictions of models with various length and time scales

In this work, the femtosecond laser pulse modification of surface is studied for aluminium (Al) and gold (Au) by use of two-temperature atomistic simulation. The results are obtained for various atomistic models with different scales: from pseudo-one-dimensional to full-scale three-dimensional simulation. The surface modification after laser irradiation can be caused by ablation and melting. For low energy laser pulses, the nanoscale ripples may be induced on a surface by melting without laser ablation. In this case, nanoscale changes of the surface are due to a splash of molten metal under temperature gradient. Laser ablation occurs at a higher pulse energy when a crater is formed on the surface. There are essential differences between Al ablation and Au ablation. In the first step of shock-wave induced ablation, swelling and void formation occur for both metals. However, the simulation of ablation in gold shows an additional athermal type of ablation that is associated with electron pressure relaxation. This type of ablation takes place at the surface layer, at a depth of several nanometers, and does not induce swelling.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Plasma immersion ion implantation for the efficient surface modification of medical materials

The paper reports on a new method of plasma immersion ion implantation for the surface modification of medical materials using the example of nickel-titanium (NiTi) alloys much used for manufacturing medical implants. The chemical composition and surface properties of NiTi alloys doped with silicon by conventional ion implantation and by the proposed plasma immersion method are compared. It is shown that the new plasma immersion method is more efficient than conventional ion beam treatment and provides Si implantation into NiTi surface layers through a depth of a hundred nanometers at low bias voltages (400 V) and temperatures (≤150°C) of the substrate. The research results suggest that the chemical composition and surface properties of materials required for medicine, e.g., NiTi alloys, can be successfully attained through modification by the proposed method of plasma immersion ion implantation and by other methods based on the proposed vacuum equipment without using any conventional ion beam treatment.

36 MATERIALS SCIENCE↗
DOE OSTI2016

The effect of transverse flow on the nuclear modification factor at RHIC and LHC

We determine the nuclear modification factor at RHIC and LHC energies using a generic jet-energy loss model that is expanded by an additional flow factor accounting for the impact of transverse flow. We consider a pQCD-based ansatz with and without jet-energy loss fluctuations that is coupled to a state-of-the-art hydrodynamic prescription and includes a running coupling effect. We show that the nuclear modification factor is a rather insensitive quantity that is barely affected by the flow dynamics of the medium created in a heavy-ion collision.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Structural and morphological modifications of polymer thin film in the presence of nonsolvent

Thin films of sodium poly(acrylic acid) salt (Na-PAA) have been investigated to obtain the modification of the out-of-plane structure and surface morphology in the presence of toluene which is considered as nonsolvent for Na-PAA. X-ray reflectivity analysis show that the out-of-plane thickness of the Na-PAA film increases if the film is kept for longer time inside the toluene. For the thicker film the effect of toluene is more pronounced than the thinner one. Surface morphology obtained from the atomic force microscopy shows that the top surface becomes relatively rough after the dipping of the Na-PAA film inside toluene. Although toluene is nonsolvent for Na-PAA molecules, however, the effect of restructuring of the nanometer-thick polymer film cannot be ignored. The reason for such structural modification has been proposed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Effect of bentonite modification on hardness and mechanical properties of natural rubber nanocomposites

The effect of sodium activation, ion-exchange with tertiary amine salt, surface treatment with non-ionic surfactant, and wet grinding of bentonite on hardness and mechanical properties of natural rubber nanocomposites (NRN) was studied using full factorial design of experiment. Results of X-ray diffraction (XRD) show increase in basal spacing d of bentonite due to modification, while attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) confirm the organic modification of bentonite. Analysis of variance (ANOVA) shows that the main effect of surface treatment increases the hardness and decreases the tensile modulus of the NRN. The surface treatment and wet grinding of bentonite decrease the tensile stresses at 100, 200 and 300% strain of NRN. Sodium activation and ion-exchange negatively affect the compressive properties, while surface treatment significantly improves the compressive properties of NRN.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2016

Micro glow plasma for localized nanostructural modification of carbon nanotube forest

This paper reports the localized selective treatment of vertically aligned carbon nanotubes, or CNT forests, for radial size modification of the nanotubes through a micro-scale glow plasma established on the material. An atmospheric-pressure DC glow plasma is shown to be stably sustained on the surface of the CNT forest in argon using micromachined tungsten electrodes with diameters down to 100 μm. Experiments reveal thinning or thickening of the nanotubes under the micro glow depending on the process conditions including discharge current and process time. These thinning and thickening effects in the treated nanotubes are measured to be up to ∼30% and ∼300% in their diameter, respectively, under the tested conditions. The elemental and Raman analyses suggest that the treated region of the CNT forest is pure carbon and maintains a degree of crystallinity. The local plasma treatment process investigated may allow modification of material characteristics in different domains for targeted regions or patterns, potentially aiding custom design of micro-electro-mechanical systems and other emerging devices enabled by the CNT forest.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Ion irradiation and modification: The role of coupled electronic and nuclear energy dissipation and subsequent nonequilibrium processes in materials

Understanding material responses to energy deposition from energetic charged particles is important for defect engineering, ion-beam processing, ion-beam analysis and modification, geologic aging, space exploration, and nuclear applications. As an incident ion penetrates a solid, its energy is transferred to electrons and to atomic nuclei of the solid. Much of this electronic energy deposition is subsequently transferred to the atomic structure via electron–phonon (e–ph) coupling, leading to local inelastic thermal spikes in which energy dissipation is influenced by the local environment. In addition, intense ionization can lead to high densities of localized electronic excitations in wide-bandgap materials and ceramics that can affect defect dynamics and atomic mobility. Specifically, energy exchange between electrons and atomic nuclei, along with localized electronic excitations, can lead to substantial competitive (ionization-induced annealing), additive (both electronic and nuclear energy depositions contributing to damage production), and synergistic (more damage than the sums of separate damage processes) effects. Although nonmonotonic effects of the e–ph coupling strength and athermal processes are demonstrated for pre-existing defects and residual damage during ion–solid interactions, there is limited understanding of when such electronic effects must be considered in atomic-scale models of damage production and evolution in a broad variety of materials. Complex ceramics and chemically disordered solid solution alloys with different constituent elements allow a systematic evaluation of defect dynamics and irradiation performance with increasing complexity. Current knowledge regarding tuning of bonding characteristics and chemical disorder to control atomic-level dynamics is reviewed. Although a lack of fundamental understanding obstructs the advancement of reliable predictions for ion beam material modification, it highlights challenges and opens research opportunities. Insights into the complex electronic and atomic correlations with extreme energy deposition will strengthen our ability to design materials and predict ion-irradiation-induced damage in a radiation environment, and they may pave the way to better control fundamental processes and design new material functionalities for advanced technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Shining light on cysteine modification: connecting protein conformational dynamics to catalysis and regulation

We report that cysteine is a rare but functionally important amino acid that is often subject to covalent modification. Cysteine oxidation plays an important role in many human disease processes, and basal levels of cysteine oxidation are required for proper cellular function. Because reactive cysteine residues are typically ionized to the thiolate anion (Cys-S - ), their formation of a covalent bond alters the electrostatic and steric environment of the active site. X-ray-induced photo-oxidation to sulfenic acids (Cys-SOH) can recapitulate some aspects of the changes that occur under physiological conditions. Here we propose how site-specific cysteine photo-oxidation can be used to interrogate ensuing changes in protein structure and dynamics at atomic resolution. Although this powerful approach can connect cysteine covalent modification to global protein conformational changes and function, careful biochemical validation must accompany all such studies to exclude misleading artifacts. Lastly, new types of X-ray crystallography experiments and powerful computational methods are creating new opportunities to connect conformational dynamics to catalysis for the large class of systems that use covalently modified cysteine residues for catalysis or regulation.

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

Rhodanese-Like Domain Protein UbaC and Its Role in Ubiquitin-Like Protein Modification and Sulfur Mobilization in Archaea

Ubiquitin-like protein (Ubl) modification targets proteins for transient inactivation and/or proteasome-mediated degradation in archaea. In this work the rhodanese-like domain (RHD) protein UbaC was found to copurify with the E1-like enzyme (UbaA) of the Ubl modification machinery in the archaeon Haloferax volcanii . UbaC was shown to be important for Ubl ligation, particularly for the attachment of the Ubl SAMP2/3s to protein targets after exposure to oxidants (NaOCl, dimethyl sulfoxide [DMSO], and methionine sulfoxide [MetO]) and the proteasome inhibitor bortezomib. While UbaC was needed for ligation of the Ubl SAMP1 to MoaE (the large subunit of molybdopterin synthase), it was not important in the formation of oxidant-induced SAMP1 protein conjugates. Indicative of defects in sulfur relay, mutation of ubaC impaired molybdenum cofactor (Moco)-dependent DMSO reductase activity and cell survival at elevated temperature, suggesting a correlation with defects in the 2-thiolated state of wobble uridine tRNA. Overall, the archaeal stand-alone RHD UbaC has an important function in Ubl ligation and is associated with sulfur relay processes.

22 sulfur relay↗
DOE OSTI2017

Methionine Sulfoxide Reductase A (MsrA) and Its Function in Ubiquitin-Like Protein Modification in Archaea

Methionine sulfoxide reductase A (MsrA) is an antioxidant enzyme found in all domains of life that catalyzes the reduction of methionine-S-sulfoxide (MSO) to methionine in proteins and free amino acids. We demonstrate that archaeal MsrA has a ubiquitin-like (Ubl) protein modification activity that is distinct from its stereospecific reduction of MSO residues. MsrA catalyzes this Ubl modification activity, with the Ubl-activating E1 UbaA, in the presence of the mild oxidant dimethyl sulfoxide (DMSO) and in the absence of reductant. In contrast, the MSO reductase activity of MsrA is inhibited by DMSO and requires reductant. Liquid chromatography-tandem mass spectrometry (LC-MS/MS) analysis reveals that MsrA-dependent Ubl conjugates are associated with DNA replication, protein remodeling, and oxidative stress and include the Ubl-modified MsrA, Orc3 (Orc1/Cdc6), and Cdc48d (Cdc48/p97 AAA+ ATPase). Overall, we found archaeal MsrA to have opposing MSO reductase and Ubl modifying activities that are associated with oxidative stress responses and controlled by exposure to mild oxidant.

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

Structural Modification of PECVD As{sub 50}S{sub 50} Chalcogenide-Glass Films by Femtosecond Laser Radiation

A thin film of As{sub 50}S{sub 50} chalcogenide glass modified by femtosecond laser radiation at a wavelength of 800 nm has been studied. The character of the modification has been analyzed by interferometry, atomic-force microscopy, and Raman spectroscopy. The relationship between a change in the refractive index upon the sample modification and structural changes in the glass network is determined.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Diffusion Paths for Interstitial Impurities in Different Polymorphic Modifications of Niobium Silicide Nb{sub 5}Si{sub 3}

Structural models of the α, β, and γ modifications of Nb{sub 5}Si{sub 3} silicides, which are used as a reinforcing phase in composites obtained in situ based on the Nb‒Si system, have been constructed by computer simulation methods. A geometric analysis of unit cells is performed using the H-poisk program to estimate the voids existing in the structures. The results of measuring the number of voids and their sizes are reported. A conclusion about possible diffusion paths of interstitial boron, carbon, nitrogen and oxygen atoms is drawn based on the calculation results, and the solubility of these impurities in the structure of each Nb{sub 5}Si{sub 3} modification is estimated.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Spall Strength of Shock-Heated Hafnium and the Equation of State of Its Polymorphic Modifications

We determined the spall strength of hafnium heated by a loading shock wave to thousands of degrees and subjected to transformations into denser polymorphic modifications. To achieve this goal, the following tasks were solved. The pressure profiles at the interface between the sample and soft buffer material in the spall experiments with flat, one-dimensional loading are measured. The equations of state of three polymorphic modifications of hafnium are constructed in the pressure range up to 100 GPa. The thermodynamic states of hafnium were calculated under the conditions of the performed experiments, which, together with the results of measurements of pressure profiles, made it possible to determine the spall strength of hafnium heated in a cycle of shock compression–unloading. The spall strength of hafnium was –4(1) GPa at a temperature of 1680(380) K. The spall experiments were mathematically simulated in the framework of a one-dimensional hydrocode.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗