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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 955 records · Page 53
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Phonon triggered rhombohedral lattice distortion in vanadium at high pressure

In spite of the simple body-centered-cubic crystal structure, the elements of group V, vanadium, niobium and tantalum, show strong interactions between the electronic properties and lattice dynamics. Further, these interactions can be tuned by external parameters, such as pressure and temperature. We used inelastic x-ray scattering to probe the phonon dispersion of single-crystalline vanadium as a function of pressure to 45 GPa. Our measurements show an anomalous high-pressure behavior of the transverse acoustic mode along the (100) direction and a softening of the elastic modulus C44 that triggers a rhombohedral lattice distortion occurring between 34 and 39 GPa. Lastly, our results provide the missing experimental confirmation of the theoretically predicted shear instability arising from the progressive intra-band nesting of the Fermi surface with increasing pressure, a scenario common to all transition metals of group V.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Effect of antimicrobial peptide on dynamics of phosphocholine membrane: role of cholesterol and physical state of bilayer

Antimicrobial peptides are universal in all forms of life and are well known for their strong interaction with the cell membrane. This makes them a popular target for investigation of peptide-lipid interactions. Here we report the effect of melittin, an important antimicrobial peptide, on the dynamics of membranes based on 1,2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC) lipid in both the solid gel and fluid phases. To probe the phase transition, elastic neutron intensity temperature scans have been carried out on DMPC-based unilamellar vesicles (ULV) with and without melittin. We have found that addition of a small amount (0.2 mol%) melittin eliminates the steep fall in the elastic intensity at 296 K associated with the solid gel to fluid phase transition, which is observed for pure DMPC vesicles. Quasielastic neutron scattering (QENS) experiments have been carried out on DMPC ULV in the solid gel and fluid phases with and without 0.2 mol % melittin. The data analysis invariably shows the presence of lateral and internal motions of the DMPC molecule. We found that melittin does have a profound effect on the dynamics of lipid molecules, especially on the lateral motion, and affects it in a different way, depending on the phase of the bilayers. In the solid gel phase, it acts as a plasticizer, enhancing the lateral motion of DMPC. However, in the fluid phase it acts as a stiffening agent, restricting the lateral motion of the lipid molecules. These observations are consistent with the mean squared displacements extracted from the elastic intensity temperature scans. Cholesterol is a vital component of eukaryotic membrane, which is a natural target for melittin. To investigate the effect of melittin on vesicles supplemented with cholesterol, QENS experiments have also been carried out on DMPC ULV with 20 mol% cholesterol in the presence and absence of 0.2 mol% melittin. Remarkably, the effects of melittin on the membrane dynamics disappear in the presence of 20 mol % cholesterol. Thus, our measurements indicate that the destabilizing effect of the peptide melittin on membranes can be mitigated by the presence of cholesterol.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2015

Molecular design for growth of supramolecular membranes with hierarchical structure

Membranes with hierarchical structure exist in biological systems, and bio-inspired building blocks have been used to grow synthetic analogues in the laboratory through self-assembly. The formation of these synthetic membranes is initiated at the interface of two aqueous solutions, one containing cationic peptide amphiphiles (PA) and the other containing the anionic biopolymer hyaluronic acid (HA). The membrane growth process starts within milliseconds of interface formation and continues over much longer timescales to generate robust membranes with supramolecular PA–HA nanofibers oriented orthogonal to the interface. Computer simulation indicates that formation of these hierarchically structured membranes requires strong interactions between molecular components at early time points in order to generate a diffusion barrier between both solutions. Experimental studies using structurally designed PAs confirm simulation results by showing that only PAs with high ζ potential are able to yield hierarchically structured membranes. Furthermore, the chemical structure of such PAs must incorporate residues that form β-sheets, which facilitates self-assembly of long nanofibers. In contrast, PAs that form low aspect ratio nanostructures interact weakly with HA and yield membranes that exhibit non-fibrous fingering protrusions. Furthermore, experimental results show that increasing HA molecular weight decreases the growth rate of orthogonal nanofibers. Overall, this result is supported by simulation results suggesting that the thickness of the interfacial contact layer generated immediately after initiation of self-assembly increases with polymer molecular weight.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Relationship between lignocellulosic biomass dissolution and physicochemical properties of ionic liquids composed of 3-methylimidazolium cations and carboxylate anions

The ionic liquid (IL) 1-ethyl-3-methylimidazolium acetate ([EMIM]Acetate) has been widely used for biomass processing, i.e., to pretreat, activate, or fractionate lignocellulosic biomass to produce soluble sugars and lignin. However, this IL does not achieve high biomass solubility, therefore minimizing the efficiency of biomass processing. In this paper, [EMIM]Acetate and three other ILs composed of different 3-methylimidazolium cations and carboxylate anions ([EMIM]Formate, 1-allyl-3-methylimidazolium ([AMIM]) formate, and [AMIM]Acetate) were analyzed to relate their physicochemical properties to their biomass solubility performance. While all four ILs are able to dissolve hybrid poplar under fairly mild process conditions (80 °C and 100 RPM stirring), [AMIM]Formate and [AMIM]Acetate have particularly increased biomass solubility of 40 and 32%, respectively, relative to [EMIM]Acetate. Molecular dynamics simulations suggest that strong interactions between IL and specific plant biopolymers may contribute to this enhanced solubilization, as the calculated second virial coefficients between ILs and hemicellullose are most favorable for [AMIM]Formate, matching the trend of the experimental solubility measurements. The simulations also reveal that the interactions between the ILs and hemicellulose are an important factor in determining the overall biomass solubility, whereas lignin–IL interactions were not found to vary significantly, consistent with literature. Finally, the combined experimental and simulation studies identify [AMIM]Formate as an efficient biomass solvent and explain its efficacy, suggesting a new approach to rationally select ionic liquid solvents for lignocellulosic deconstruction.

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

A DFT study of chlorine coverage over late transition metals and its implication on 1,2-dichloroethane hydrodechlorination

Atomic chlorine is known to interact strongly with most late transition metal surfaces. This work aims to identify the relevant chlorine coverage under typical 1,2-dichloroethane hydrodechlorination conditions (T = 423–523 K, PHCl = 10-2–101 bar) and its impact on the reaction energetics. Density functional theory calculations (GGA-PW91) were performed to study the adsorption of chlorine up to 1 monolayer over the close-packed facets of 10 late transition metals (Pt, Co, Ni, Cu, Ru, Rh, Pd, Ag, Ir, Au). The ab initio phase diagram of each chlorine/metal system was constructed. The phase diagrams predicted approximately 1/3 ML chlorine coverage on all metals other than Ag and Au, which remain clean surfaces under hydrodechlorination conditions. The presence of surface chlorine was also found to significantly destabilize the adsorption of reaction intermediates, thus shifting the reaction potential energy diagram upwards. Our results emphasize the importance of explicitly including adsorbed chlorine spectators in properly modeling the catalytic surfaces for the 1,2-dichloroethane hydrodechlorination reaction.

Xu, Lang↗
DOE OSTI2017

Functionalized metal organic frameworks for effective capture of radioactive organic iodides

Highly efficient capture of radioactive organic iodides (ROIs) from off-gas mixtures remains a substantial challenge for nuclear waste treatment. Current materials utilized for ROI sequestration suffer from low capacity, high cost ( e.g. use of noble metals), and poor recyclability. Recently, we have developed a new strategy to tackle this challenge by functionalizing MOF materials with tertiary amines to create molecular traps for the effective capture and removal of ROIs ( e.g. radioactive methyl iodide) from nuclear wastes. To further enhance the uptake capacity and performance of CH 3 I capture by ROI molecular traps, herein, we carry out a systematic study to investigate the effect of different amine molecules on ROI capture. The results demonstrate a record-high CH 3 I saturation uptake capacity of 80% for MIL-101–Cr–DMEDA at 150 °C, which is 5.3 times that of Ag 0 @MOR (15 wt%), a leading adsorbent material for capturing ROIs during nuclear fuel reprocessing. Furthermore, the CH 3 I decontamination factors (DFs) for MIL-101–Cr–DMEDA are as high as 5000 under simulated reprocessing conditions, largely exceeding that of facility regulatory requirements (DF = 3000). In addition, MIL-101–Cr–DMEDA can be recycled without loss of capacity, illustrating yet another advantage compared to known industrial adsorbents, which are typically of a “single-use” nature. Our analysis also shows that both physisorption and chemisorption of CH 3 I occur at the three amine-grafted MOFs. While chemisorption takes place at the amine functionalized sites, the amount of physisorption correlates with the MOF porosity. A possible binding site of amine–CH 3 I interaction has been identified via an in situ IR spectroscopic study. The results suggest that CH 3 I interacts strongly and directly with the tertiary nitrogen of the amine molecules. The CH 3 I uptake amount decreases as the amine chain length increases, in trend with the decreasing pore space of the corresponding framework. The strategy to build MOF-based molecular traps developed in this work not only leads to a new record-high performance for ROI capture, but also offers an effective way of systematically tuning the porosity by varying the length of functionalized amine molecules. This study also demonstrates that MOFs represent a promising new platform for selective capture and removal of radioactive nuclear waste.

Chemistry↗
DOE OSTI2017

Oligoanilines as a suppressor of polysulfide shuttling in lithium–sulfur batteries

The migration of small polysulfide (LiPS) chains through the porous polymeric separators seriously jeopardizes the cycle life and energy density of lithium–sulfur (Li–S) batteries. Herein, we present a new concept in which an organic oligoaniline, amine-capped aniline trimer (ACAT), serves as an effective suppressor of the LiPS migration in Li–S cells. The strong interaction between LiPS and ACAT facilitates the formation of bulky ACAT–LiPS complexes (organoLiPS complexes), which are then size-selectively sieved by the porous polymeric separators employed in Li–S cells. Thus, the addition of ACAT significantly ameliorates the electrochemical performances of Li–S batteries due to suppressed LiPS migration. This new concept offers a viable strategy to achieve practically viable Li–S batteries.

25 ENERGY STORAGE↗
DOE OSTI2018

Proton-mediated energy storage in intermediate-temperature solid-oxide metal–air batteries

Proton-containing ceramics have been investigated for the first time as the supporting phase for the energy storage medium in intermediate-temperature (IT) solid-oxide metal–air redox batteries. The strong interaction between H 2 O and oxygen vacancies creates ample protons on the surface of the proton-containing perovskites, which significantly enhanced the reversibility and cycle performance.

25 ENERGY STORAGE↗
DOE OSTI2019

Cellulose nanocrystal-reinforced poly(5-triethoxysilyl-2-norbornene) composites

Here, we demonstrate the reinforcement of a previously inaccessible norbornene-silane with a stiff, bio-based nanofiller. Poly(5-triethoxysilyl-2-norbornene) (PTESN), a glassy and thermally stable polymer, was combined with cellulose nanocrystals (CNCs) and solvent cast from toluene to form reinforced materials. Composite films showed excellent translucency and no visible aggregation, which was supported by scanning electron micrographs that showed no signs of CNC aggregation within the polymer matrix. Reinforcement was evident at the moderate loading of 5 wt% CNC, showing a statistically significant enhancement for Young's modulus and even greater reinforcement for 20 wt% CNC loading for Young's modulus (540 MPa vs. 970 MPa) and storage modulus at 25 °C (400 MPa vs. 1200 MPa). We anticipate that there is a strong interaction between the polymer and CNC filler based upon the increase of thermal degradation temperature of the CNCs increasing, for example from 278 °C to 295 °C at 10 wt% CNCs. These interactions were probed via solid-state NMR, which suggests that no covalent bonding occurs between the triethoxylsilyl substituents of the polymer and the CNCs. We therefore hypothesize that hydrogen bonding interactions between PTESN and CNCs are responsible for the increased thermal stability and reinforcement of the polymer material.

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

One-step lignocellulose depolymerization and saccharification to high sugar yield and less condensed isolated lignin

The cost of sugar production remains a key challenge in future lignocellulosic biorefineries. We demonstrate that ZnBr 2 , an inexpensive inorganic salt, provides nearly theoretical yields of glucose and xylose in one-step from poplar wood at 85 °C and short reaction times at molten salt hydrate (MSH) conditions without an acid. Catalytic depolymerization of the isolated MSH lignin, using a CoS 2 catalyst, yields 17% phenol-like monomers compared to only 1% produced from the acidified MSH lignin. Reductive catalytic fractionation of MSH lignin over Ru/C resulted in two times higher total monomer yield compared to the AMSH lignin. Both the lignin samples were characterized using 2D HSQC NMR and the thioacidolysis method. Thioacidolysis studies reveal 8.4% and 1.8% of β-O-4 linkages in MSH and acidified MSH lignin, respectively. Thermodynamic modeling and 13 C NMR spectroscopy indicate that the effectiveness of this catalyst arises from the strong interaction of the Lewis acidic zinc cation (Zn 2+ ) with the coordinated water molecules resulting in hydrolysis of the metal aquo complex and to the salt-driven increase in the H + activity coefficient. Techno-economic analysis demonstrates that despite being slower, the ZnBr 2 MSH media has cost advantages, compared to conventional hydrolysis and even to the LiBr and ZnBr 2 AMSH, due to the higher quality of lignin.

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

Regiospecific N -alkyl substitution tunes the molecular packing of high-performance non-fullerene acceptors

The rapid development of non-fullerene acceptors (NFAs) with strong near-infrared absorption has led to remarkably enhanced short-circuit current density (J sc ) values in organic solar cells (OSCs). NFAs based on the benzotriazole (Bz) fused-ring π-core have great potential in delivering both high J sc and decent open-circuit voltage values due to their strong intramolecular charge transfer with reasonably low energy loss. Here in this work, we have designed and synthesized a series of Bz-based NFAs, PN6SBO-4F, AN6SBO-4F and EHN6SEH-4F, via regiospecific N-alkyl engineering based on the high-performance NFA mBzS-4F that was reported previously. The molecular packing of mBzS-4F, AN6SBO-4F, and EHN6SEH-4F single crystals was analyzed using X-ray crystallography in order to provide a comprehensive understanding of the correlation between the molecular structure, the charge-transporting properties, and the solar cell performance. Compared with the typical honeycomb single-crystal structure of Y6 derivatives, these NFAs exhibit distinctly different molecular packing patterns. The strong interactions of terminal indanone groups in mBzS-4F and the J-aggregate-like packing in EHN6SEH-4F lead to the formation of ordered 3D networks in single-crystals with channels for efficient charge transport. Consequently, OSCs based on mBzS-4F and EHN6SEH-4F show efficient photon-to-current conversions, achieving the highest power conversion efficiency of 17.48% with a Jsc of 28.83 mA cm -2 .

36 MATERIALS SCIENCE↗
DOE OSTI2023

A series of cation-modified robust zirconium-based metal–organic frameworks for carbon dioxide capture

Metal–organic frameworks (MOFs) represent one of the most promising porous solids for possible use as sorbents to control and reduce the greenhouse gas emission. Studies have shown that open metal sites (OMS) interact strongly with carbon dioxide and thus, serve as efficient binding sites for CO 2 capture. However, many OMS-bearing MOFs are lack of framework stability and often have high regeneration temperature. To seek ways to solve the stability issue, we designed a series of isoreticular MOFs, Zr-tcpb-COOM (M = alkali/alkaline earth metal), by exchange of protons with metal ions on Zr-tcpb-COOH via post-synthetic modification (PSM). The pristine MOF (Zr-tcpb-COOH) has a very robust framework. The PSM process does not deteriorate the framework stability but creates metal binding sites that form strong bonds with carbon dioxide. The results show that at low CO 2 pressure, the uptake amount is enhanced considerably using Zr-tcpb-COOM and is in trend of increasing atomic number (Li + < Na + < K + < Ca 2+ ). High adsorption selectivity (CO 2 /N 2 IAST selectivity (15 : 85) = 539.5) is also achieved for CO 2 over N 2 at room temperature. This approach offers a feasible method to improve CO 2 capture capacity, especially at low concentrations.

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

Molecular simulation of glycerol-derived triether podands for lithium ion solvation

Solvate ionic liquids (ILs) are promising candidates for several applications due to their stability, high coulombic efficiency, and low volatility. In this work, we investigate the solvation of lithium-bistriflimide by different glycerol-derived triether solvents, using molecular dynamics simulations. Very strong interactions between Li + and the solvent oxygen sites are found, leading to significant conformational changes in the solvent. Here, by comparing the conformation of the neat solvents with their IL mixtures at different concentrations and temperatures, we find that the presence of Li + induces a distinct crown-like structure in the solvent molecules. The Li + cations and the surrounding solvent form a podand complex, which is stable even at elevated temperatures. These glycerol-derived solvents exhibit distinct interactions with Li + cations which may be exploited in electrolytic applications or lithium recovery processes.

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

A giant umbrella-like stellar stream around the tidal ring galaxy NGC 922

Tidal ring galaxies (TRGs) are rarely observed in the local universe due to their intrinsically transient nature. The tidal ring structures are the result of strong interactions between gas-rich stellar disks and smaller galactic systems, and do not last longer than ~500 Myr. Therefore, these are perfect scenarios in which to look for the debris of recently accreted dwarf galactic systems. Our goal is to study the low surface brightness stellar structures around the TRG NGC 922 and to revise the hypothesis of its formation in light of these new data. We present new deep images of the TRG NGC 922 and its surroundings from the DESI Legacy survey data and from our observations with an amateur telescope. These observations are compared with results from high-resolution N-body simulations that were designed to reproduce an alternative formation scenario for this peculiar galaxy. Our new observations unveil that the low surface brightness stellar tidal structures around NGC 922 are much more complex than reported in previous works. In particular, the formerly detected tidal spike-like structure at the north-east of the central galaxy disk is not connected with the dwarf companion galaxy PGC 3080368, which has been suggested as the intruder triggering the ring formation of NGC 922. The deep images reveal that this tidal structure mainly has a fainter giant umbrella-like shape, and thus it was formed from the tidal disruption of a different satellite. Using the broad-band g, r, and z DESI LS images, we measured the photometric properties of this stellar stream, estimating a total absolute magnitude in the r band of M r = -17.0 ± 0.03 mag and a total stellar mass for the stream of between 6.9 and 8.5×10 8 M ⊙ . We performed a set of N-body simulations to reproduce the observed NGC922-intruder interaction, suggesting a new scenario for the formation of its tidal ring from the infall of a gas-rich satellite around 150 Myr ago. Finally, our deep images also reveal a tidal shell around the dwarf galaxy PGC 3080368, a possible fossil of a recent merger with a smaller satellite, which may suggest it is in its first infall towards NGC 922.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Nuclear Fission: from more phenomenology and adjusted parameters to more fundamental theory and increased predictive power

Two major recent developments in theory and computational resources created the favorable conditions for achieving a microscopic description of fission dynamics in classically allowed regions of the collective potential energy surface, almost eighty years after its discovery in 1939 by Hahn and Strassmann [1]. The first major development was in theory, the extension of the Time-Dependent Density Functional Theory (TDDFT) [2–5] to superfluid fermion systems [6]. The second development was in computing, the emergence of powerful enough supercomputers capable of solving the complex systems of equations describing the time evolution in three dimensions without any restrictions of hundreds of strongly interacting nucleons. Thus the conditions have been created to renounce phenomenological models and incomplete microscopic treatments with uncontrollable approximations and/or assumptions in the description of the complex dynamics of fission. Even though the available nuclear energy density functionals (NEDFs) are phenomenological still, their accuracy is improving steadily and the prospects of being able to perform calculations of the nuclear fission dynamics and to predict many properties of the fission fragments, otherwise not possible to extract from experiments.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

Biexciton formation and exciton coherent coupling in layered GaSe

Nonlinear two-dimensional Fourier transform (2DFT) and linear absorption spectroscopy are used to study the electronic structure and optical properties of excitons in the layered semiconductor GaSe. At the 1s exciton resonance, two peaks are identified in the absorption spectra, which are assigned to splitting of the exciton ground state into the triplet and singlet states. 2DFT spectra acquired for co-linear polarization of the excitation pulses feature an additional peak originating from coherent energy transfer between the singlet and triplet. At cross-linear polarization of the excitation pulses, the 2DFT spectra expose a new peak likely originating from bound biexcitons. The polarization dependent 2DFT spectra are well reproduced by simulations using the optical Bloch equations for a four level system, where many-body effects are included phenomenologically. Although biexciton effects are thought to be strong in this material, only moderate contributions from bound biexciton creation can be observed. The biexciton binding energy of ∼2 meV was estimated from the separation of the peaks in the 2DFT spectra. Temperature dependent absorption and 2DFT measurements, combined with “ab initio” theoretical calculations of the phonon spectra, indicate strong interaction with the A{sub 1}{sup ′} phonon mode. Excitation density dependent 2DFT measurements reveal excitation induced dephasing and provide a lower limit for the homogeneous linewidth of the excitons in the present GaSe crystal.

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

Lattice model of linear telechelic polymer melts. I. Inclusion of chain semiflexibility in the lattice cluster theory

The lattice cluster theory (LCT) for the thermodynamics of polymer systems has recently been reformulated to treat strongly interacting self-assembling polymers composed of fully flexible linear telechelic chains [J. Dudowicz and K. F. Freed, J. Chem. Phys. 136, 064902 (2012)]. Here, we further extend the LCT for linear telechelic polymer melts to include a description of chain semiflexibility, which is treated by introducing a bending energy penalty whenever a pair of consecutive bonds from a single chain lies along orthogonal directions. An analytical expression for the Helmholtz free energy is derived for the model of semiflexible linear telechelic polymer melts. The extension provides a theoretical tool for investigating the influence of chain stiffness on the thermodynamics of self-assembling telechelic polymers, and for further exploring the influence of self-assembly on glass formation in such systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗