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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Effects of humic acid on the interactions between zinc oxide nanoparticles and bacterial biofilms

The effects of humic acid (HA) on interactions between ZnO nanoparticles (ZnO NPs) and Pseudomonas putida KT2440 biofilms at different maturity stages were investigated. Three stages of biofilm development were identified according to bacterial adenosine triphosphate (ATP) activity associated with biofilm development process. In the initial biofilm stage 1, the ATP content of bacteria was reduced by more than 90% when biofilms were exposed to ZnO NPs. However, in the mature biofilm stages 2 and 3, the ATP content was only slightly decreased. Biofilms at stage 3 exhibited less susceptibility to ZnO NPs than biofilms at stage 2. These results suggest that more mature biofilms have a significantly higher tolerance to ZnO NPs compared to young biofilms. In addition, biofilms with intact extracellular poly-meric substances (EPS) showed higher tolerance to ZnO NPs than those without EPS, indicating that EPS play a key role in alleviating the toxic effects of ZnO NPs. In both pure ZnO NPs and ZnO-HA mixtures, dissolved Zn 2+ originating from the NPs significantly contributed to the overall toxicity. The presence of HA dramatically decreased the toxicity of ZnO NPs due to the binding of Zn 2+ on HA. The combined results from this work suggest that the biofilm maturity stages and environmental constituents (such as humic acid) are important factors to consider when evaluating potential risks of NPs to ecological systems.

Ouyang, Kai↗
DOE OSTI2019

Comprehensive study of the interactions between the critical dimensionless numbers associated with multiphase flow in 3D porous media

Multiphase flow in porous media is of signifcant interest in many engineering applications, such as geologic carbon sequestration, enhanced oil recovery, and groundwater contamination and remediation. In order to advance the fundamental understanding of multiphase flow in complex three-dimensional (3D) porous media, the interactions between the critical dimensionless numbers, including the contact angle, viscosity ratio, and capillary (Ca) number, were explored using X-ray micro-computed tomography (micro-CT) scanning and lattice Boltzmann (LB) modeling. In this study, the 3D pore structure information was extracted from micro-CT images and then used as interior boundary conditions of flow modeling in a pore-scale LB simulator to simulate multiphase flow within the pore space. A Berea sandstone sample was scanned and then two-phase flow LB simulations were performed based on the micro-CT images. The LB-simulated water/CO 2 distributions agreed well with the micro-CT scanned images. Simulation findings showed that a decreasing contact angle causes a decrease in wetting-fluid relative permeability and an increase in non-wetting fluid relative permeability. A rising Ca number increases both wetting and non-wetting fluid relative permeabilities. An increasing viscosity ratio (the ratio of non-wetting fluid viscosity to wetting fluid viscosity) facilitates the increase of non-wetting fluid relative permeability and mitigates the reduction of wetting fluid relative permeability, when the contact angle decreases continuously. The primary novel finding of this study is that the viscosity ratio affects the rate of change of the relative permeability curves for both phases when the contact angle changes continuously. To date, we believe it is the first time that comprehensive interactions between these dimensionless numbers are demonstrated in a sandstone sample based on real 3D structures. We also investigated the role of the changes of flow direction and sample location on relative permeability curves. Simulation results showed that the change in non-wetting fluid relative permeability was larger when the flow direction was switched from vertical to horizontal, which indicated that there was stronger anisotropy in larger pore networks that were primarily occupied by the non-wetting fluid.

42 ENGINEERING↗
DOE OSTI2021

Molecular Iodine Interactions with Metal Substrates: Towards the Understanding of Iodine Interactions in the Environment Following a Nuclear Accident

In order to evaluate the potential impacts to the public from radioiodine in a nuclear event, it is vital to expand our understanding of the interaction of molecular iodine with various surfaces. There are many potential surfaces that iodine could interact with in and around a nuclear facility, including stainless steel. This study, carried out at ambient temperature, pressure and humidity, demonstrates the highly adsorptive nature of molecular iodine on two types of austenitic stainless steel, 304L and 316L. In the authors review of available literature, Fe is the only metal in stainless steel that is assumed to react with gas-phase molecular iodine. By using a novel approach which combines Inductively Coupled Plasma-Optical Emission Spectroscopy (ICP-OES) with surface Energy Dispersive X-ray Spectroscopy (EDS) there is evidence of the formation of metal iodides that have not previously been verified or quantified. Samples exposed to gaseous molecular iodine formed an iodine containing corrosion product visible by scanning electron microcopy (SEM). Evaluation of the metals in the corrosion region using EDS was compared to a water leach of the same samples analyzed using ICP-OES. A comparison of the results provide evidence that the water leachate is representative of the corrosion layer and not the base material. Furthermore, it provides confirmation of metal iodide formation with minor stainless-steel constituents including: FeI2, NiI2, MnI2 and CrI2.

Beck, Chelsie L.↗
DOE OSTI2021

HPRT promotes proliferation and metastasis in head and neck squamous cell carcinoma through direct interaction with STAT3

Highlights: • The higher expression of HPRT in HNSCC tissue was related to poor prognosis of patients. • Overexpression of HPRT increased the gene expression of epithelial mesenchymal transition markers. • HPRT directly interacted with STAT3. • Knocking down HPRT significantly decreased tumour growth and enhanced the anticancer effect against HNSCC xenografts. Increasing effort has been put into finding novel molecular pathways to improve the efficiency of EGFR inhibitors against head and neck squamous cell cancer (HNSCC). In this study, we performed data mining and bioinformatically analysed RNA-Seq data downloaded from TCGA and confirmed that higher expression of HPRT in HNSCC tissue was related to poor prognosis of patients. Then, we conducted in vitro and in vivo loss- and gain-of-function experiments to demonstrate the role of HPRT in HNSCC cell lines. Overexpression of HPRT increased the gene expression of epithelial mesenchymal transition markers via direct interaction with STAT3. Knocking down HPRT significantly decreased tumour growth and enhanced the anticancer effect of EGFR inhibitors against HNSCC xenografts. In conclusion, HPRT is a binding partner of STAT3 that promotes EMT and proliferation. Our findings support HPRT as a promising prognostic indicator and potential therapeutic target for HNSCC.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

Mechanically induced localisation of SECONDARY WALL INTERACTING bZIP is associated with thigmomorphogenic and secondary cell wall gene expression

Plant growth requires the integration of internal and external cues, perceived and transduced into a developmental programme of cell division, elongation and wall thickening. Mechanical forces contribute to this regulation, and thigmomorphogenesis typically includes reducing stem height, increasing stem diameter, and a canonical transcriptomic response. We present data on a bZIP transcription factor involved in this process in grasses. Brachypodium distachyon SECONDARY WALL INTERACTING bZIP (SWIZ) protein translocated into the nucleus following mechanostimulation. Classical touch-responsive genes were upregulated in B. distachyon roots following touch, including significant induction of the glycoside hydrolase 17 family, which may be unique to grass thigmomorphogenesis. SWIZ protein binding to an E-box variant in exons and introns was associated with immediate activation followed by repression of gene expression. SWIZ overexpression resulted in plants with reduced stem and root elongation. These data further define plant touch-responsive transcriptomics and physiology, offering insights into grass mechanotranduction dynamics.

Coomey, Joshua↗
DOE OSTI2018

Defining the Specificity of Carbohydrate–Protein Interactions by Quantifying Functional Group Contributions

Protein–carbohydrate interactions are significant in a wide range of biological processes, disruption of which has been implicated in many different diseases. The capability of glycan-binding proteins (GBPs) to specifically bind to the corresponding glycans allows GBPs to be utilized in glycan biomarker detection or conversely to serve as targets for therapeutic intervention. However, understanding the structural origins of GBP specificity has proven to be challenging due to their typically low binding affinities (mM) and their potential to display broad or complex specificities. Here we perform molecular dynamics (MD) simulations and post-MD energy analyses with the Poisson–Boltzmann and generalized Born solvent models (MM-PB/GBSA) of the Erythrina cristagalli lectin (ECL) with its known ligands, and with new cocrystal structures reported herein. While each MM-PB/GBSA parametrization resulted in different estimates of the desolvation free energy, general trends emerged that permit us to define GBP binding preferences in terms of ligand substructure specificity. Additionally, we have further decomposed the theoretical interaction energies into contributions made between chemically relevant functional groups. Based on these contributions, the functional groups in each ligand can be assembled into a pharmacophore comprised of groups that are either critical for binding, or enhance binding, or are noninteracting. It is revealed that the pharmacophore for ECL consists of the galactopyranose (Gal) ring atoms along with C6 and the O3 and O4 hydroxyl groups. This approach provides a convenient method for identifying and quantifying the glycan pharmacophore and provides a novel method for interpreting glycan specificity that is independent of residue-level glycan nomenclature. As a result, a pharmacophore approach to defining specificity is readily transferable to molecular design software and, therefore, may be particularly useful in designing therapeutics (glycomimetics) that target GBPs.

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

Optimal Orbital Selection for Full Configuration Interaction (OptOrbFCI): Pursuing the Basis Set Limit under a Budget

Full configuration interaction (FCI) solvers are limited to small basis sets due to their expensive computational costs. An optimal orbital selection for FCI (OptOrbFCI) is proposed to boost the power of existing FCI solvers to pursue the basis set limit under a computational budget. The optimization problem coincides with that of the complete active space SCF method (CASSCF), while OptOrbFCI is algorithmically quite different. OptOrbFCI effectively finds an optimal rotation matrix via solving a constrained optimization problem directly to compress the orbitals of large basis sets to one with a manageable size, conducts FCI calculations only on rotated orbital sets, and produces a variational ground-state energy and its wave function. Coupled with coordinate descent full configuration interaction (CDFCI), we demonstrate the efficiency and accuracy of the method on the carbon dimer and nitrogen dimer under basis sets up to cc-pV5Z. We also benchmark the binding curve of the nitrogen dimer under the cc-pVQZ basis set with 28 selected orbitals, which provide consistently lower ground-state energies than the FCI results under the cc-pVDZ basis set. Furthermore, the dissociation energy in this case is found to be of higher accuracy.

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

On the Question of the Total Energy in the Fermi–Löwdin Orbital Self-Interaction Correction Method

The Fermi-Löwdin orbital self-interaction correction (FLOSIC) formalism is a novel method for implementing the Perdew-Zunger self-interaction correction (PZ-SIC) in density functional theory calculations. In this paper we consider how the use of Fermi orbitals affects total energies and other calculated properties compared to a standard approach to PZ-SIC that utilizes the localization equation conditions. Here, we directly compare the results of the two methods using identical basis sets and numerical techniques in calculations for isolated atoms up to Kr and for a large test set of molecules. We find differences in total energies that increase with increasing atomic number and show that these differences can be traced to a less negative SIC correction for the 1s orbital in FLOSIC. Importantly, energies for highest occupied orbitals and molecular atomization energies are nearly identical in the two methods.

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

Study of Self-Interaction Errors in Density Functional Calculations of Magnetic Exchange Coupling Constants Using Three Self-Interaction Correction Methods

We examine the role of self-interaction errors (SIE) removal on the evaluation of magnetic exchange coupling constants. In particular we analyze the effect of scaling down the self-interaction-correction (SIC) for three non-empirical density functional approximations (DFAs) namely, the local spin density approximation, the Perdew-Burke-Ernzerhof generalized gradient approximation, and recent SCAN family of meta-GGA functionals. To this end, we employ three one-electron SIC methods: Perdew-Zunger [Perdew, J. P.; Zunger, A. Phys. Rev. B, 1981, 23, 5048] SIC, the orbitalwise scaled SIC method [Vydrov, O. A. et al., J. Chem. Phys. 2006, 124, 094108], and the recent local scaling method [Zope, R. R. et al., J. Chem. Phys. 2019, 151, 214108]. We compute the magnetic exchange coupling constants using the spin projection and non projection approaches for sets of molecules composed of dinuclear and polynuclear H-He models, organic radical molecules, and chlorocuprate, and compare these results against accurate theories and experiment. Our results show that for the systems that mainly consist of single electron regions, PZSIC performs well but for more complex organic systems and the chlorcuprates, an overcorrecting tendency of PZSIC combined with the DFAs utilized in this work is more pronounced, and in such cases LSIC with kinetic energy density ratio performs better than PZSIC. Furthermore, analysis of the results in terms of SIC corrections to the density and to the total energy shows that both density and energy correction are required to obtain an improved prediction of magnetic exchange couplings.

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

Effect of Solvent on the Interaction of Lignin with a Zeolite Nanosheet in the Condensed Phase

Lignin is the essential building block of lignocellulosic biomass, an excellent renewable source of different aromatic monomers for the polymer and biofuel industry. The depolymerization of lignin into value-added chemicals and fuels through the catalytic process poses a significant challenge due to the complex structure of lignin. Understanding lignin’s conformational diversity and dynamics in the liquid phase is crucial to designing an effective depolymerization process. Here, we conducted all-atom molecular dynamics simulations to understand the conformation and dynamics of softwood lignin on the all-silica zeolite nanosheet based on the MFI topology in a binary mixture of water–methanol at three different molar compositions (0%, 50%, and 100% methanol). We observed that the methanol–surface interaction is stronger than the water–surface interaction, and methanol readily diffused into the MFI core. Lignin surface contacts decrease with increasing methanol composition due to higher solubility and dynamics. Lignin dynamics on the surface in neat water is an order of magnitude smaller than methanol. Here, we also found that lignin adopts a slightly extended conformation when it stays on the surface than in the bulk solution phase for the pure water case, whereas for pure methanol and the binary solution structures are statistically similar.

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

Probing Hydrogen-Bonding Interactions of Water Molecules Adsorbed on Silica, Sodium Calcium Silicate, and Calcium Aluminosilicate Glasses

Vibrational sum frequency generation (SFG) spectroscopy was used to study how hydrogen bonding interactions of physisorbed water layers vary with the glass composition and surface condition. Three different glass materials were used: amorphous silica (fused quartz), sodium calcium silicate (also called soda lime silica), and calcium aluminosilicate (boron-/fluorine-free E-glass). Two different surface conditions were compared: (i) a mechanically polished, fire-polished, and then annealed surface and (ii) an acid-leached surface (pH 1, 90 °C, 24 h). Compositional and structural information obtained by X-ray photoelectron spectroscopy, spectroscopic ellipsometry, and attenuated total reflection infrared spectroscopy were correlated with SFG spectral features. The temperature dependence of SFG spectral features revealed that regardless of the glass composition, the glass surface is free of physisorbed water at 250 °C, and during cooling in ambient air, it starts absorbing water at a temperature corresponding to a relative humidity of 1–2%. Humidity-controlled SFG measurements at room temperature showed that the hydrogen bonding interactions of water physisorbed on the glass surface cleaned with UV/O 3 are quite different depending on the glass composition and surface preparation history. This finding will be useful in understanding how surface properties of different glasses are altered by humidity in ambient air.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Electron–Rotor Interaction in Organic–Inorganic Lead Iodide Perovskites Discovered by Isotope Effects

We report on the carrier-rotor coupling effect in perovskite organic-inorganic hybrid lead iodide (CH3NH3PbI3) compounds discovered by isotope effects. Deuterated organic-inorganic perovskite compounds including CH3ND3PbI3, CD3NH3PbI3, and CD3ND3PbI3 were synthesized. Devices made from regular CH3NH3PbI3 and deuterated CH3ND3PbI3 exhibit comparable performance in band gap, current-voltage, carrier mobility, and power conversion efficiency. However, a time-resolved photoluminescence (TRPL) study reveals that CH3NH3PbI3 exhibits notably longer carrier lifetime than that of CH3ND3PbI3, in both thin-film and single crystal formats. Furthermore, the comparison in carrier lifetime between CD3NH3PbI3 and CH3ND3PbI3 single crystals suggests that vibrational modes in methylammonium (MA(+)) have little impact on carrier lifetime. In contrast, the fully deuterated compound CD3ND3PbI3 reconfirmed the trend of decreasing carrier lifetime upon the increasing moment of inertia of cationic MA(+). Polaron model elucidates the electron-rotor interaction.

Gong, Jue↗
DOE OSTI2018

Surface Organometallic Chemistry of Supported Iridium(III) as a Probe for Organotransition Metal–Support Interactions in C–H Activation

Systematic study of the interactions between organometallic catalysts and metal oxide support materials is essential for the realization of rational design in heterogeneous catalysis. Herein we describe the stoichiometric and catalytic chemistry of a [Cp*(PMe 3 )Ir(III)] complex chemisorbed on a variety of acidic metal oxides as a multifaceted probe for stereoelectronic communication between the support and organometallic center. Electrophilic bond activation was explored in the context of stoichiometric hydrogenolysis as well as catalytic H/D exchange. Further information was obtained from the observation of processes related to dynamic exchange between grafted organometallic species and those in solution. The supported organometallic species were characterized by a variety of spectroscopic techniques including dynamic nuclear polarization-enhanced solid-state NMR spectroscopy, diffuse reflectance infrared Fourier transform spectroscopy, and X-ray absorption spectroscopy. Finally, strongly acidic modified metal oxides such as sulfated zirconia engender high levels of activity toward electrophilic bond activation of both sp 2 and sp 3 C–H bonds, including the rapid deuteration of methane at room temperature; however, the global trend for the supports studied here does not suggest a direct correlation between activity and surface Brønsted acidity.

36 MATERIALS SCIENCE↗