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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 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Predicting the Mechanical Response of Polyhydroxyalkanoate Biopolymers Using Molecular Dynamics Simulations

Polyhydroxyalkanoates (PHAs) have emerged as a promising class of biosynthesizable, biocompatible, and biodegradable polymers to replace petroleum-based plastics for addressing the global plastic pollution problem. Although PHAs offer a wide range of chemical diversity, the structure–property relationships in this class of polymers remain poorly established. In particular, the available experimental data on the mechanical properties is scarce. In this contribution, we have used molecular dynamics simulations employing a recently developed forcefield to predict chemical trends in mechanical properties of PHAs. Specifically, we make predictions for Young’s modulus, and yield stress for a wide range of PHAs that exhibit varying lengths of backbone and side chains as well as different side chain functional groups. Deformation simulations were performed at six different strain rates and six different temperatures to elucidate their influence on the mechanical properties. Our results indicate that Young’s modulus and yield stress decrease systematically with increase in the number of carbon atoms in the side chain as well as in the polymer backbone. In addition, we find that the mechanical properties were strongly correlated with the chemical nature of the functional group. The functional groups that enhance the interchain interactions lead to an enhancement in both the Young’s modulus and yield stress. Finally, we applied the developed methodology to study composition-dependence of the mechanical properties for a selected set of binary and ternary copolymers. Overall, our work not only provides insights into rational design rules for tailoring mechanical properties in PHAs, but also opens up avenues for future high throughput atomistic simulation studies geared towards identifying functional PHA polymer candidates for targeted applications.

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

Importance of Dispersion in the Molecular Geometries of Mn(III) Spin-Crossover Complexes

The computational investigation of the molecular geometries of a pair of manganese(III) spin-crossover complexes is reported. For the geometry of the quintet high-spin state, density functionals significantly overestimate Mn–Namine bond distances, although the geometry for the triplet intermediate-spin state is well described. Here, comparisons with several wave function-based methods demonstrate that this error is due to the limited ability of commonly used density functionals to recover dispersion beyond a certain extent. Among the methods employed for geometry optimization, restricted open-shell Møller–Plesset perturbation theory (MP2) appropriately describes the high-spin geometry but results in a slightly shorter Mn–O distance in both spin states. On the other hand, extended multistate complete active space second-order perturbation theory (XMS-CASPT2) provides a good description of the geometry for the intermediate-spin state but also sufficiently recovers dispersion, performing well for the high-spin state. Despite the fact that the electronic structure of both spin states is dominated by one-electron configuration, XMS-CASPT2 offers a balanced approach, leading to molecular geometries with much better agreement with experiment than MP2 and DFT. A scan along the Mn–N amine bond demonstrates that for these complexes coupled cluster methods (i.e., DLPNO-CCSD(T)) also yield bond distances in agreement with experiment while multiconfiguration pair density functional theory (MC-PDFT) is unable to recover dispersion well enough, analogous to single-reference DFT.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Neutron imaging with lithium indium diselenide: Surface properties, spatial resolution, and computed tomography

An array of lithium indium diselenide (LISe) scintillators were investigated for application in neutron imaging. The sensors, varying in thickness and surface roughness, were tested using both reflective and anti-reflective mounting to the aluminum window. The spatial resolution of each LISe scintillator was calculated using the knife-edge test and a modulation transfer function analysis. It was found that the anti-reflective backing yielded a significantly higher spatial resolution over the reflective backing, and in most cases far exceeded the spatial resolution of a 50 μm-thick ZnS(Cu): 6 LiF scintillation screen. Further, an apparent relationship between the observed increase in spatial resolution when using an anti-reflective backing and the quotient of the surface roughness to the thickness of the LISe scintillator was observed. Lastly, the LISe scintillator array was used in neutron computational tomography to investigate the features of halyomorpha halys.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Short communication: Estimation of yield stress/viscosity of molten octol

Explosive HMX particles are similar in morphology and chemistry to RDX particles, the main constituent of Composition B-3 (Comp B-3). This suggests molten HMX-TNT formulations may show Bingham plasticity, much like recent studies have shown for Comp B-3. Here a Bingham plastic viscosity model, including yield stress and shear thinning, is presented for octol (70/30wt% HMX/TNT) as a function of HMX particle volume fraction. The effect of HMX dissolution into molten TNT is included in this analysis.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Microstructural changes of proton irradiated Hastelloy-N and in situ micropillar compression testing of one single grain at different local damage levels

Here, in situ micropillar compression was used to study the deformation of proton-irradiated Hastelloy-N at different damage levels. Multiple pillars were prepared from a single domain along the cross-section of 2.5 MeV proton-irradiated Hastelloy-N. Depending on the location of micropillars, the critical resolved shear stress was obtained as a function of local damage levels. Such an approach eliminates the variation of yield stress due to the difference in the Schmid factor. Microstructural characterization showed that irradiation hardening is contributed by complicated defect structures, including (a) dislocation loops with many in corduroy-like alignments, (2) dislocations pile up, and (3) Cottrell atmosphere. Silicon atoms are found to segregate at dislocation lines and loops and form complicated Cottrell cloud patterns. The critical resolved shear stress, $t_{crss}$, and hardening exponents were both extracted as a function of displacements per atom values up to 2.3. There was a 60% increase in $t_{crss}$ at the highest damage level.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Jet modification via 𝜋 0 -hadron correlations in Au + Au collisions at $\sqrt{s_{NN}}$ = 200 GeV

High-momentum two-particle correlations are a useful tool for studying jet-quenching effects in the quark-gluon plasma. Angular correlations between neutral-pion triggers and charged hadrons with transverse momenta in the range 4–12 GeV/𝑐 and 0.5–7 GeV/𝑐, respectively, have been measured by the PHENIX experiment in 2014 for Au + Au collisions at $\sqrt{s_{NN}}$ = 200 GeV. Suppression is observed in the yield of high-momentum jet fragments opposite the trigger particle, which indicates jet suppression stemming from in-medium partonic energy loss, while enhancement is observed for low-momentum particles. The ratio and differences between the yield in Au + Au collisions and 𝑝 + 𝑝 collisions, 𝐼 𝐴⁢𝐴 and Δ 𝐴⁢𝐴 , as a function of the trigger-hadron azimuthal separation, Δ⁢𝜙, are measured for the first time at the BNL Relativistic Heavy Ion Collider. Finally, these results better quantify how the yield of low-𝑝 𝑇 associated hadrons is enhanced at wide angle, which is crucial for studying energy loss as well as medium-response effects.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2018

Production of Th 229 for medical applications: Excitation functions of low-energy protons on Th 232 targets

As a part of a general program to evaluate production routes for 229 Th, we studied production of 229 Th via proton-induced reactions on 232 Th targets bombarded with low-energy protons, E p ≤ 40MeV. The reported excitation functions include those for proton-induced reactions on natural thorium yielding to 228,229,230&232 Pa isotopes; 232 Th( p,xn ) reactions, where x=1, 3, 4, and 5, at proton energy ranges of 12–40 MeV. Although the data for 232 Th(p,n) 228 Pa, 232 Th(p,3n) 230 Pa, and 232 Th(p,5n) 232 Pa reactions were deduced by direct analysis of the thorium foils after irradiation, the data for 232 Th(p,4n) 229 Pa were obtained by radiochemical techniques. The half-life of 229 Pa was evaluated and determined to be 1.55 ± 0.01 d. Further, the α-branching ratio, α/(α + EC) of 229 Pa was evaluated to be 0.53 ± 0.10% by allowing 229 Pa to decay for ~7d, then chemically extracting and quantifying the 225 Ac (t 1/2 = 10.0±0.1d) from 229 Pa samples. In addition, we report the effective production cross section of 229 Th in a thick 232 Th target in the proton energy range of 23–33 MeV. The peak of the excitation function for the 232 Th(p,4n) 229 Pa reaction occurs at 162 ± 14 mb and E p =29.7±0.5MeV. This is only slightly larger than the effective cross section for the 232 Th(p,x) 229 Th reaction (obtained from a thick target experiment). This data indicates that the 232 Th(p,4n) 229 Pa reaction is the major reaction pathway for the cumulative 232 Th(p,x) 229 Th reaction cross section in this energy range. The measured cross sections were compared with theoretical cross sections using the simulation codes Particle and Heavy Ion Transport code System (PHITS) and Monte Carlo Neutral Particle 6 (MCNP6). Furthermore, at proton energy ranges of 12–33 MeV, the cumulative excitation function predicted by PHITS for the reactions leading to 229 Th was in close agreement with the experimental function, whereas the function predicted by MCNP6 was a factor of two higher at the peak of the excitation function.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Accurate determination of production data of the non-standard positron emitter 86 Y via the 86 Sr(p,n)-reaction

In view of several significant discrepancies in the excitation function of the 86 Sr(p,n) 86g+xm Y reaction which is the method of choice for the production of the non-standard positron emitter 86 Y for theranostic application, we carried out a careful measurement of the cross sections of this reaction from its threshold up to 16.2 MeV at Forschungszentrum Jülich (FZJ) and from 14.3 to 24.5 MeV at LBNL. Thin samples of 96.4% enriched 86 SrCO 3 were prepared by sedimentation and, after irradiation with protons in a stacked-form, the induced radioactivity was measured by high-resolution γ -ray spectrometry. The projectile flux was determined by using the monitor reactions nat Cu(p,xn) 62,63,65 Zn and nat Ti(p,x) 48 V, and the calculated proton energy for each sample was verified by considering the ratios of two reaction products of different thresholds. Additionally, the experimental cross section data obtained agreed well with the results of a nuclear model calculation based on the code TALYS. From the cross section data, the integral yield of 86 Y was calculated. Over the optimum production energy range E p = 14 → 7 MeV the yield of 86 Y amounts to 291 MBq/μA for 1 h irradiation time. This value is appreciably lower than the previous literature values calculated from measured and evaluated excitation functions. It is, however, more compatible with the experimental yields of 86 Y obtained in clinical scale production runs. The levels of the isotopic impurities 87m Y, 87g Y, and 88 Y were also estimated and found to be <2% in sum.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2018

Quantitative Evaluation of Optical Free Carrier Generation in Semiconducting Single-Walled Carbon Nanotubes

Gauging free carrier generation (FCG) in optically excited, charge-neutral single-walled carbon nanotubes (SWNTs) has important implications for SWNT-based optoelectronics that rely upon conversion of photons to electrical current. Earlier investigations have largely provided only qualitative insights into optically triggered SWNT FCG, due to the heterogeneous nature of commonly interrogated SWNT samples and the lack of direct, unambiguous spectroscopic signatures that could be used to quantify charges. Here, employing ultrafast pump–probe spectroscopy in conjunction with chirality-enriched, length-sorted, ionic-polymer-wrapped SWNTs, we develop a straightforward approach for quantitatively evaluating the extent of optically driven FCG in SWNTs. Owing to the previously identified trion transient absorptive hallmark (Tr + 11 → Tr + nm ) and the rapid nature of trion formation dynamics (<1 ps) relative to established free-carrier decay time scales (>ns), we correlate FCG with trion formation dynamics. Experimental determination of the trion absorptive cross section further enables evaluation of the quantum yields for optically driven FCG [Φ(E nn → h + + e – )] as a function of optical excitation energy and medium dielectric strength. We show that (i) E 33 excitons give rise to dramatically enhanced Φ(E nn → h + + e – ) relative to those derived from E 22 and E 11 excitons and (ii) Φ(E 33 → h + + e – ) monotonically increases from ~5% to 18% as the solvent dielectric constant increases from ~32 to 80. Furthermore, this work highlights the extent to which the nature of the medium and excitation conditions control FCG quantum yields in SWNTs: such studies have the potential to provide new design insights for SWNT-based compositions for optoelectronic applications that include photodetectors and photovoltaics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Correlating Local Compositions and Structures with the Macroscopic Optical Properties of Ce 3+ -Doped CaSc 2 O 4 , an Efficient Green-Emitting Phosphor

Calcium scandate (CaSc 2 O 4 ) substituted with small amounts (<1%) of Ce 3+ is a recently discovered bright-green-emitting phosphor with favorable light absorption and emission properties and robust temperature stability that make it well-suited for solid-state white-lighting applications. Combined analyses of scattering, solid-state nuclear magnetic resonance (NMR), electron paramagnetic resonance (EPR), and photoluminescence measurements establish the compositional and structural origins of the macroscopic optical properties of this phosphor material. Simultaneous refinements of synchrotron X-ray and neutron diffraction data of Ce 3+ -doped CaSc 2 O 4 enable the average crystal structure to be determined, which is shown to correspond to an exceedingly rigid host structure, as corroborated by density functional theory (DFT) calculations. Such structural rigidity leads to high quantum efficiency, which is optimized by the substitution of as little as 0.5 mol % of Ce 3+ for Ca 2+ ions, with higher extents of Ce 3+ substitution leading to decreased photoluminescent quantum yields. Solid-state 43 Ca and 45 Sc magic-angle spinning (MAS) NMR spectra are sensitive to the effects of the paramagnetic Ce 3+ dopant ions on nearby atoms in the host structure and yield evidence for local structural distortions. EPR measurements provide direct insights on structures of the Ce 3+ ions, as a function of Ce 3+ substitution. The combined scattering and spectroscopic analyses yield detailed new understanding of the local and long-range structures of Ce 3+ -doped CaSc 2 O 4 , which account for the sensitive composition-dependent optical properties of this important phosphor material.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Switchgrass ( Panicum virgatum L.) cultivars have similar impacts on soil carbon and nitrogen stocks and microbial function

Abstract Switchgrass ( Panicum virgatum L.) production for biofuel has the potential to produce reasonable yields on lands not suited for conventional agriculture. We assessed nine switchgrass cultivars representing lowland and upland ecotypes grown for 11 years at a site in the upper Midwest USA for belowground differences in soil carbon and nitrogen stocks, soil organic matter fractions, and standing root biomass to 1 m depth. We also compared potential nitrogen mineralization and carbon substrate use through community‐level physiological profiling in surface soils (0–10 cm depth). Average yields and standing root biomass differed among cultivars and between ecotypes, but we found no significant cultivar‐related impacts on soil carbon and nitrogen stocks, on the distribution of particulate and mineral‐associated soil organic matter fractions, nor on potential nitrogen mineralization or microbial community‐level physiological profiles. That these traits did not differ among cultivars suggests that soil carbon and nitrogen gains under switchgrass are likely to be robust with respect to cultivar differences, and to this point not much affected by breeding efforts.

Agriculture↗
DOE OSTI2021

Fission Product Yield Data Adjustment in a Prototype Version of TSURFER

The TSURFER (Tool for Sensitivity/Uncertainty analysis of Response Functionals using Experimental Results) module of Oak Ridge National Laboratory’s (ORNL’s) SCALE code system has been updated to perform nuclear data adjustments for fixed-source irradiation/depletion problems. TSURFER uses a generalized linear least squares (GLLS) approach to consolidate a prior set of measured responses and corresponding calculated values to create the most self-consistent set of nuclear data. Traditionally, TSURFER adjustments have been performed for multigroup nuclear data such as reaction cross sections. In this work, TSURFER is expanded to perform adjustments to independent fission product yields and branching ratios that need equality constraints. To preserve equality constraints after the data adjustment procedure, an updated GLLS formulation includes a new Lagrange multiplier that forces data adjustment to sum to 0 for a given fission yield/branching ratio parent. A test problem illustrates that the newly updated TSURFER module satisfies the required constraint that adjustments for fission yield data sum to 0.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2017

A low-cost approach to electronic excitation energies based on the driven similarity renormalization group

Here, we propose an economical state-specific approach to evaluate electronic excitation energies based on the driven similarity renormalization group truncated to second order (DSRG-PT2). Starting from a closed-shell Hartree–Fock wave function, a model space is constructed that includes all single or single and double excitations within a given set of active orbitals. The resulting VCIS-DSRG-PT2 and VCISD-DSRG-PT2 methods are introduced and benchmarked on a set of 28 organic molecules [M. Schreiber et al. , J. Chem. Phys. 128, 134110 (2008)]. Taking CC3 results as reference values, mean absolute deviations of 0.32 and 0.22 eV are observed for VCIS-DSRG-PT2 and VCISD-DSRG-PT2 excitation energies, respectively. Overall, VCIS-DSRG-PT2 yields results with accuracy comparable to those from time-dependent density functional theory using the B3LYP functional, while VCISD-DSRG-PT2 gives excitation energies comparable to those from equation-of-motion coupled cluster with singles and doubles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

On the functional dependence of transition-potential coupled cluster

Orbital relaxation of the core region is a primary source of error in the computation of core ionization and core excitation energies. Recently, Transition-Potential Coupled Cluster (TP-CC) methods have been used to explicitly treat orbital relaxation using non-variational molecular orbitals determined by reoccupation of orbitals optimized for a fractional core occupation. The amount of fractional occupation is governed by parameter λ, and recommended values for accurate TP-CCSD and XTP-CCSD computations of carbon, nitrogen, oxygen, and fluorine K edges were previously determined. Herein, we explore the performance of several density functionals for generating the fractionally occupied orbitals used in TP-CCSD. These functionals include HF, BP86, BH&HLYP, B3LYP, M06-2X, and ωB97m-V. The fractionally occupied orbitals computed across the various functionals were subsequently employed as the initial orbitals for our TP-CCSD calculations of organic K-edge x-ray absorption and photoelectron spectra. Regardless of the functional used to generate the fractionally occupied orbitals, the TP-CCSD calculations yield accurate and comparable core ionization energies, core excitation energies, and oscillator strengths.

Coupled-cluster methods↗
DOE OSTI2022

Measurement of prompt D s + -meson production and azimuthal anisotropy in Pb–Pb collisions at s NN = 5.02 TeV

The production yield and angular anisotropy of prompt $D^{+}_{s}$ mesons were measured as a function of transverse momentum (p T ) in Pb–Pb collisions at a centre-of-mass energy per nucleon pair $\sqrt{s_{NN}}$ = 5.02 TeV collected with the ALICE detector at the LHC. $D^{+}_{s}$ mesons and their charge conjugates were reconstructed at midrapidity (|y| < 0.5) from their hadronic decay channel $D^{+}_{s}$ → φπ + , with φ → K - K + , in the p T intervals 2 < p T < 50 GeV/c and 2 < p T < 36 GeV/c for the 0–10% and 30–50% centrality intervals. For p T > 10 GeV/c, the measured $D^{+}_{s}$ -meson nuclear modification factor R AA is consistent with the one of non-strange D mesons within uncertainties, while at lower pT a hint for a $D^{+}_{s}$ -meson R AA larger than that of non-strange D mesons is seen. The enhanced production of $D^{+}_{s}$ relative to non- strange D mesons is also studied by comparing the pT-dependent $D^{+}_{s}$ /D 0 production yield ratios in Pb–Pb and in pp collisions. The ratio measured in Pb–Pb collisions is found to be on average higher than that in pp collisions in the interval 2 < p T < 8 GeV/c with a significance of 2.3σ and 2.4σ for the 0–10% and 30–50% centrality intervals. The azimuthal anisotropy coefficient v2 of prompt $D^{+}_{s}$ mesons was measured in Pb–Pb collisions in the 30–50% centrality interval and is found to be compatible with that of non-strange D mesons. The main features of the measured RAA, $D^{+}_{s}$ /D 0 ratio, and v 2 as a function of p T are described by theoretical calculations of charm-quark transport in a hydrodynamically expanding quark–gluon plasma including hadronisation via charm-quark recombination with light quarks from the medium. The p T -integrated production yield of $D^{+}_{s}$ mesons is compatible with the prediction of the statistical hadronisation model.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Integrating Systems and Synthetic Biology to Understand and Engineer Microbiomes

Microbiomes are complex and ubiquitous networks of microorganisms whose seemingly limitless chemical transformations could be harnessed to benefit agriculture, medicine, and biotechnology. Here, the spatial and temporal changes in microbiome composition and function are influenced by a multitude of molecular and ecological factors. This complexity yields both versatility and challenges in designing synthetic microbiomes and perturbing natural microbiomes in controlled, predictable ways. In this review, we describe factors that give rise to emergent spatial and temporal microbiome properties and the meta-omics and computational modeling tools that can be used to understand microbiomes at the cellular and system levels. We also describe strategies for designing and engineering microbiomes to enhance or build novel functions. Throughout the review,we discuss key knowledge and technology gaps for elucidating the networks and deciphering key control points for microbiome engineering, and highlight examples where multiple omics and modeling approaches can be integrated to address these gaps.

42 ENGINEERING↗
DOE OSTI2025

The effect of grain boundary yield and disconnections on grain boundary fracture strength

During high-temperature interfacial strain, e.g., creep or sintering, grain boundaries will sample non-equilibrium states associated with the non-equilibrium disconnections that mediate strain. This work tests the hypothesis that those non-equilibrium states should affect the mechanical properties of the grain boundary. High-temperature bicrystal tensile strain experiments performed on Sc-doped ZrO 2 as a function of strain rate enable the observation of fracture before and after grain boundary yield. Yielded boundaries exhibit a median fracture strength ≈ 50 % lower than those that did not yield. Molecular dynamics simulations performed on boundaries with and without interstitial-type disconnection loops indicate that the presence of those loops reduce the failure stress.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Oligoether-Functionalized PEDOT: Combining an EDOT Backbone with Polar Side Chains for Solution Processability and High Electrical Conductivity

Conjugated polymers functionalized with oligoether (OE)-based side chains are a key class of materials for various organic electronic applications, including transparent electrodes, thermoelectrics, electrochromic displays, and electrochemical transistors. Herein, we report a highly soluble OE-functionalized poly(3,4-ethylenedioxythiophene) (PEDOT) homopolymer, prepared by direct (hetero)arylation polymerization, which allows solution processing to yield films with comparable redox properties to oxidatively polymerized PEDOT. This polymer, PEDOT(OE3), when optimally oxidatively doped, reaches among the highest electrical conductivities of any OE-functionalized polymer and is comparable to more synthetically complex OE-functionalized polymers. X-ray scattering and spectroscopy were utilized to rationalize the transport properties resulting from varying the doping level. Comparison of PEDOT(OE3) to a series of OE-functionalized dioxythiophenes with varying amounts of 3,4-ethylenedioxythiophene units allows for a deeper understanding of structure–property relationships through charge-transport models. Ultimately, PEDOT(OE3) is shown to be a material with exceptional charge-transport properties and is promising for various applications.

36 MATERIALS SCIENCE↗