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DOE OSTI2012

Equilibrium, kinetic and thermodynamic studies on the adsorption of phenol onto graphene

Graphical abstract: The effect of temperature on phenol adsorbed by graphene shows that the equilibrium adsorption capacity of phenol increases with the increase in temperature from 285 to 333 K. Increasing adsorption capacities with temperature indicates that the adsorption of phenol is controlled by an endothermic reaction. Highlights: ► The graphene has high phenol adsorption capacity. ► The graphene has a high specific surface area of 305 m{sup 2}/g. ► The adsorption capacity is high at acidic pH range. ► The graphene has rapid phenol adsorption rate. ► Phenol adsorption is a spontaneous and endothermic process. -- Abstract: Graphene, a new member of carbon family, has been prepared, characterized and used as adsorbent to remove phenol from aqueous solution. The effect parameters including pH, dosage, contact time, and temperature on the adsorption properties of phenol onto graphene were investigated. The results showed that the maximum adsorption capacity can reach 28.26 mg/g at the conditions of initial phenol concentration of 50 mg/L, pH 6.3 and 285 K. Adsorption data were well described by both Freundlich and Langmuir models. The kinetic study illustrated that the adsorption of phenol onto graphene fit the pseudo second-order model. The thermodynamic parameters indicated that the adsorption of phenol onto graphene was endothermic and spontaneous.

36 MATERIALS SCIENCE↗

DOE OSTI2014

Low-temperature hydrothermal synthesis of the three-layered sodium cobaltite P3-Na{sub x}CoO{sub 2} (x ∼ 0.60)

Highlights: • We report direct synthesis of the high temperature stable phase, P3-Na{sub 0.6}CoO{sub 2}. • The hydrothermal synthesis of P3-Na{sub 0.6}CoO{sub 2} involves one step and low temperature. • The yield diagram for Na–Co–H{sub 2}O system has been builded up to 250 °C. • We propose a formation mechanism of P3-Na{sub 0.6}CoO{sub 2} phase using the unit cell theory. • The thermal stability of P3-Na{sub 0.6}CoO{sub 2} has been investigated by means of HT-XRD. - Abstract: In order to obtain the layered sodium cobalt oxide materials by hydrothermal synthesis, the yield diagram for Na–Co–H{sub 2}O system has been built and studied. In the same time, the well-known data of Co–H{sub 2}O system have been extended at 250 °C in basic solution. We had first synthesized directly the high temperature stable phase, P3-Na{sub 0.6}CoO{sub 2} by a one-step low-temperature hydrothermal method. The rhombohedral structure of P3-Na{sub 0.6}CoO{sub 2} has been determined by X-ray diffraction (XRD) and the purity of phases has been confirmed by XPS. The thermal stability of P3-Na{sub 0.6}CoO{sub 2} has been investigated by means of high temperature X-ray diffraction in 298–873 K range and when the temperature has reached 723 K, the completely transformation of P3-Na{sub 0.6}CoO{sub 2} in the rhombohedral stable phase α-NaCoO{sub 2} (space group R-3m) was observed. Also, a formation mechanism of P3-Na{sub 0.6}CoO{sub 2} phase using the unit cell theory in the hydrothermal process was proposed.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Synthesis and lithium insertion properties of ramsdellite Li{sub x}TiO{sub 2} anode materials

Highlights: • Ramsdellite Li{sub x}Ti0{sub 2} with reduced form was prepared as a single phase by a new method. • The capacity was 208 mAh g{sup −1} in the region of 1.0–2.5 V at 0.8 C. • The charge and discharge proceeded in two stages unlike the oxidized form. - Abstract: Ramsdellite Li{sub x}TiO{sub 2} (x = 0.47) with reduced form is successfully prepared as a single phase by heating an amorphous lithium peroxo-polytitanate in 4.8% H{sub 2} at 1100 °C for 0–1 h. The XRD data are well refined with the space group Pnma with a = 0.96076 nm, b = 0.29514 nm and c = 0.50276 nm. The ramsdellite Li{sub x}TiO{sub 2} transforms into a rutile–ramsdellite intergrowth phase by extending the heating time to 1.25–4 h. The capacity of the ramsdellite Li{sub x}TiO{sub 2} in the region of 1.0–2.5 V (vs Li) is 208 mAh g{sup −1} at 0.8 C rate (0.13 mA mg{sup −1}), substantially larger than that of the ramsdellite Li{sub 2}Ti{sub 3}O{sub 7} with oxidized form. The lithium insertion and deinsertion proceeds in two stages: a sloping region at higher potential (1.4–2.3 V) and a plateau region at lower potential (1.3–1.4 V)

36 MATERIALS SCIENCE↗

DOE OSTI2018

Flux growth and optical properties of K7CaY2(B5O10)3 nonlinear crystal

Highlights: • K{sub 7}CaY{sub 2}(B{sub 5}O{sub 10}){sub 3} crystals were grown from new flux. • SHG efficiency for K{sub 7}CaY{sub 2}(B{sub 5}O{sub 10}){sub 3} crystals is comparable to that of KDP. • K{sub 7}CaY{sub 2}(B{sub 5}O{sub 10}){sub 3} crystals have UV cut off edge at 190 nm. - Abstract: Non-centrosymmetric borates K{sub 7}CaY{sub 2}(B{sub 5}O{sub 10}){sub 3} have been synthesized by solid state reaction and the crystals were successfully grown by the top seeded solution growth method using K{sub 2}O-B{sub 2}O{sub 3}-CaF{sub 2} flux. According to the single X-ray diffraction, the structure belongs to the R32 space group with lattice parameters a = 13.2516(2) Å and c = 14.9679(3) Å. IR, Raman, absorption spectra as well as data on melting temperature were obtained for the crystal. The short edge of UV absorption and SHG intensity comparable with KH{sub 2}PO{sub 4} (KDP) suggests that this crystal is a promising nonlinear-optical material.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2017

Measuring the scintillation decay time for different energy deposited by γ-rays and neutrons in a Cs 2 LiYCl 6 :Ce 3+ detector

In nuclear safeguards and homeland security applications, it is greatly beneficial to simultaneously detect γ-rays, thermal neutrons, and fast neutrons using a single detector with reasonable pulse shape discrimination capability, energy resolution comparable with or even better than NaI(Tl) detectors, and high detection efficiency. Cs 2 LiYCl 6 :Ce 3+ detector (CLYC) scintillation detectors have been proven to be one promising candidate to meet these requirements. In this work, the decay time and fraction of each scintillation component for different energy deposition and incident particle type (γ-ray, thermal neutron, and fast neutron) were investigated based on fitting the PMT anode output with exponential functions. For γ-rays, four components were determined with ultrafast decay time of less than one nanosecond and slow time in the order of magnitude of microsecond. It was found that the dependence on the energy deposited by γ-rays of the fraction as well as the decay time of the three slow components was small. However, significant dependence was observed for the ultrafast component. Two or three components were determined for thermal neutrons and fast neutrons without observing a component with fast decay time. To verify the approach used it was first applied to scintillation pulses induced by γ-rays in a NaI(Tl) detector. We found the results were consistent with well-known data already published in the literature.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2022

Avalanche gain and its effect on energy resolution in GEM-based detectors

Here, we present avalanche gain and associated resolution measurements recorded with a 4 He:CO 2 (70:30) gas mixture and pure SF 6 , a Negative Ion (NI) gas. SF 6 is of particular interest to the directional dark matter detection community, as its low thermal diffusion helps to retain recoil ionization track features over long drift lengths. With the aid of a general form of the reduced first Townsend coefficient (RFTC), multiple GEM-based detector data sets are used to study the high-gain behavior of the 4 He:CO 2 gas mixture. The high-gain data is well described purely in terms of the reduced electric field strength and the number of GEMs, and the robust relationship between the RFTC and the average, reduced, electric field strength across the GEMs is emphasized. The associated (pulse-height) resolution measurements are used to discuss the variance of the avalanche distribution and to describe and estimate the lower limits of energy resolution one should expect to measure using a simple relationship with the RFTC. In the end, a description of avalanche gain, its effect on energy resolution, and the contributing experimental parameters in GEM-based detectors is developed over a broad parameter space for further use.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2026

Dense autoencoders, clustering techniques, and semi-supervised learning for HPGe $γ$-spectra

Classifying high-resolution gamma spectra by their isotopic content is an essential task in nuclear forensics and other applications. Traditional analysis methods are often time-intensive, but machine learning (ML) may help analysts quickly process many spectra. Such methods tend to rely on abundant, well-labeled data for training. Historical gamma data exists in various fields but is not uniformly useful for supervised ML due to inconsistent labeling. Here, to address some of these challenges, we present a method to classify and organize unlabeled data from high-purity germanium detectors using an autoencoding neural network (autoencoder). We trained dense autoencoders to compress gamma data into latent representations that enable efficient data characterization. By clustering the encoded spectra or lower-dimensional mappings of them, we identified and removed portions of over-abundant data categories, resulting in a more balanced dataset and improved autoencoder performance. This encoding and clustering pipeline also enabled the organization of spectra into self-consistent categories. Finally, we found that encoded representations showed potential as inputs for semi-supervised learning of nuclide identification (NID) labels, achieving an average F1 score of 0.85 ± 0.03 when mapping encodings to a set of 65 isotope labels.

Autoencoders↗

DOE OSTI2022

Centrifuge modeling and numerical analysis on lateral performance of mono-bucket foundation for offshore wind turbines

The lateral loading performance of the mono-bucket foundation for offshore wind turbines is investigated in this study through a series of centrifuge tests and numerical analysis. Six mono-bucket models are considered to assess the influences of aspect ratio under the ultimate condition. The FE model is validated against the centrifuge test results, and the failure mechanism of the foundation is revealed. The parametric study and sensitivity analysis of the soil parameters are performed in the numerical simulations. A modified theoretical calculation method is proposed to estimate the ultimate lateral capacity of the suction bucket foundation by solving the limit equilibrium equations. A correction term is added in the calculation using the “m” method. The position of the rotation center is calculated, demonstrating a better accuracy compared to the previously reported geometric method. The modified calculation method is verified against the field test, the centrifuge test, and the laboratory test. The method is proved to be applicable in estimating the lateral performance of the mono-bucket foundation in a general form. Finally, this study aims to provide well-documented data and design references for practical engineers.

17 WIND ENERGY↗

DOE OSTI2012

Loss compensated negative index material at optical wavelengths

We present a computational approach, allowing for a self-consistent treatment of three-dimensional (3D) fishnet metamaterial operating at 710 nm wavelength coupled to a gain material incorporated into the nanostructure. We show numerically that loss-free negative index material is achievable by incorporating gain material inside the fishnet structure. The effective gain coefficient of the combined fishnet-gain system is much larger than its bulk counterpart and the figure-of-merit (FOM = | Re(n)/Im(n) |) increases dramatically with gain. Transmission, reflection, and absorption data, as well as the retrieved effective parameters, are presented for the fishnet structure with and without gain.

36 MATERIALS SCIENCE↗

DOE OSTI2012

Harmonic decomposition of two particle angular correlations in Pb Pb collisions at s_NN = 2.76 TeV

Angular correlations between unidentified charged trigger (t) and associated (a) particles are measured by the ALICE experiment in Pb-Pb collisions at {radical}s{sub NN} = 2.76 TeV for transverse momenta 0.25 < p{sub T}{sup t,a} < 15 GeV/c, where p{sub T}{sup t} > p{sub T}{sup a}. The shapes of the pair correlation distributions are studied in a variety of collision centrality classes between 0 and 50% of the total hadronic cross section for particles in the pseudorapidity interval |{eta}| < 1.0. Distributions in relative azimuth {Delta}{phi}{triple_bond}{phi}t-{phi}a are analyzed for |{Delta}{eta}|{triple_bond}|{eta}t-{eta}a| > 0.8, and are referred to as 'long-range correlations'. Fourier components Vn{Delta} {triple_bond} <cos(n{Delta}{phi})> are extracted from the long-range azimuthal correlation functions. If particle pairs are correlated to one another through their individual correlation to a common symmetry plane, then the pair anisotropy V{sub n{Delta}}(p{sub T}{sup t},p{sub T}{sup a}) is fully described in terms of single-particle anisotropies vn(pT) as V{sub n{Delta}}(p{sub T}{sup t},p{sub T}{sup a}) = v{sub n}(p{sub T}{sup t})v{sub n}(p{sub T}{sup a}). This expectation is tested for 1 {le} n {le} 5 by applying a global fit of all V{sub n{Delta}}(p{sub T}{sup t},p{sub T}{sup a}) to obtain the best values vn{l_brace}GF{r_brace}(p{sub T}). It is found that for 2 {le} n {le} 5, the fit agrees well with data up to p{sub T}{sup a} {approx} 3-4 GeV/c, with a trend of increasing deviation as p{sub T}{sup t} and p{sub T}{sup a} are increased or as collisions become more peripheral. This suggests that no pair correlation harmonic can be described over the full 0.25 < pT < 15 GeV/c range using a single vn(pT) curve; such a description is however approximately possible for 2 {le} n {le} 5 when p{sub T}{sup a} < 4 GeV/c. For the n = 1 harmonic, however, a single v{sub 1}(pT) curve is not obtained even within the reduced range p{sub T}{sup a} < 4 GeV/c.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2018

Centrality and pseudorapidity dependence of the charged-particle multiplicity density in Xe–Xe collisions at s NN = 5.44 TeV

In this Letter, the ALICE Collaboration presents the first measurements of the charged-particle multiplicity density, dN ch /dη and total charged-particle multiplicity, N$tot\atop{ch}$, in Xe–Xe collisions at a centre-of-mass energy per nucleon–nucleon pair of $ \sqrt{s_{NN}}$=5.44TeV. The measurements are performed as a function of collision centrality over a wide pseudorapidity range of -3.5<η<5. The values of dN ch /dη at mid-rapidity and N$tot\atop{ch}$ for central collisions, normalised to the number of nucleons participating in the collision (N part ) as a function of $ \sqrt{s_{NN}}$ follow the trends established in previous heavy-ion measurements. The same quantities are also found to increase as a function of Npart, and up to the 5% most central collisions the trends are the same as the ones observed in Pb–Pb at a similar energy. For more central collisions, the Xe–Xe scaled multiplicities exceed those in Pb–Pb for a similar N part . The results are compared to phenomenological models and theoretical calculations based on different mechanisms for particle production in nuclear collisions. All considered models describe the data reasonably well within 15%.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

12 C(e,e'pN) measurements of short range correlations in the tensor-to-scalar interaction transition region

High-momentum configurations of nucleon pairs at short-distance are probed using measurements of the $^{12}$C$(e,e'p)$ and $^{12}$C$(e,e'pN)$ reactions (where $N$ is either $n$ or $p$), at high-$Q^2$ and $x_B>1.1$. The data span a missing-momentum range of 300--1000 MeV/c and are predominantly sensitive to the transition region of the strong nuclear interaction from a Tensor to Scalar interaction. The data are well reproduced by theoretical calculations using the Generalized Contact Formalism with both chiral and phenomenological nucleon-nucleon ($NN$) interaction models. This agreement suggests that the measured high missing-momentum protons up to $1000$ MeV/c predominantly belong to short-ranged correlated (SRC) pairs. The measured $^{12}$C$(e,e'pN)$ / $^{12}$C$(e,e'p)$ and $^{12}$C$(e,e'pp)$ / $^{12}$C$(e,e'pn)$ cross-section ratios are consistent with a decrease in the fraction of proton-neutron SRC pairs and increase in the fraction of proton-proton SRC pairs with increasing missing momentum. This confirms the transition from an isospin-dependent tensor $NN$ interaction at $\sim 400$ MeV/c to an isospin-independent scalar interaction at high-momentum around $\sim 800$ MeV/c as predicted by theoretical calculation.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

Measurements of inclusive J/ψ production at midrapidity and forward rapidity in Pb–Pb collisions at $\sqrt{s_{NN}}$ = 5.02 TeV

The measurements of the inclusive J/ψ yield at midrapidity (|y| < 0.9) and forward rapidity (2.5 < y < 4) in Pb–Pb collisions at $\sqrt{s_{NN}}$ = 5.02 TeV with the ALICE detector at the LHC are reported. The inclusive J/ψ production yields and nuclear modification factors, R AA , are measured as a function of the collision centrality, J/ψ transverse momentum (p T ), and rapidity. The J/ψ average transverse momentum and squared transverse momentum ($\langle$p T $\rangle$ and $\langle$$p^{2}_{T}$$\rangle$) are evaluated as a function of the centrality at midrapidity. Compared to the previous ALICE publications, here the entire Pb–Pb collisions dataset collected during the LHC Run 2 is used, which improves the precision of the measurements and extends the p T coverage. The p T -integrated R AA shows a hint of an increasing trend towards unity from semicentral to central collisions at midrapidity, while it is flat at forward rapidity. The p T -differential R AA shows a strong suppression at high p T with less suppression at low p T where it reaches a larger value at midrapidity compared to forward rapidity. The ratio of the p T -integrated yields of J/ψ to those of D 0 mesons is reported for the first time for the central and semicentral event classes at midrapidity. Model calculations implementing charmonium production via the coalescence of charm quarks and antiquarks during the fireball evolution (transport models) or in a statistical approach with thermal weights are in good agreement with the data at low p T . At higher p T , the data are well described by transport models and a model based on energy loss in the strongly-interacting medium produced in nuclear collisions at the LHC.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

Effect of stereochemistry on nanoscale assembly of ABA triblock copolymers with crystallizable blocks

We report on the nanoscale assembly of poly(lactic acid)-b-poly(ethylene oxide)-b-poly(lactic acid) (PLA-PEO-PLA) triblock copolymers in water, focusing on the effect of stereochemistry, where the PLA blocks are statistical copolymers of l-lactide and d-lactide with l/d ratios of 100/0, 95/5, 90/10, 85/15, 75/25, and 50/50. Small-angle neutron scattering (SANS) shows a nearly constant d-spacing as concentration varies in triblock systems with l/d ratios of 90/10 and 95/5, which we attribute to inhomogeneity in the structure of these gels, supported by previous USANS and confocal microscopy studies. The SANS data fit well to a core-shell ellipsoid form factor model with a hard-sphere structure factor. Polymeric micelles with l/d ratios from 75/25 to 85/15 displayed very high aggregation numbers, consistent with a strong interaction between PLA chains and the enhanced storage modulus observed in rheological studies of these systems. While the 90/10 and 95/5 samples showed lower aggregation numbers, their SANS profiles shows close spacing between micelles, which may promote a high fraction of intermicellar bridging chains, also consistent with a higher storage modulus. Overall, these results provide insight into the micellar assembly behavior of block copolymers with a crystallizable block, and indicate that tuning stereochemistry of PLA-based block copolymers is an effective means of modifying micellar properties for specific applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

Nuclear level density, thermalization, chaos, and collectivity

The knowledge of the level density is necessary for understanding nuclear reactions involving excited nuclear states. In particular, it is an important element in description of astrophysical processes and in technological applications. This review article explains main ideas of physics forming the level density in complex nuclei that grows very fast due to combinatorial complexity of total excitation energy shared by many constituents. This can be translated into a language of statistical physics by the Darwin–Fowler method. We briefly go through the historical development from the nuclear Fermi-gas model to the self-consistent mean field including the pairing effects. At the next step we introduce the ideas of thermalization in a closed mesoscopic system and quantum chaos with very complicated eigenfunctions. This is supported by the experience of the shell model in a limited orbital space that either provides an exact solution or uses the Monte Carlo approach. The statistical method of moments allows one to avoid the exact diagonalization keeping intact the quality of the results. We discuss the popular “constant temperature model” that describes well available data and the shell-model results; it is shown that its success cannot be explained by the phase transition from superfluid to a normal phase. The interpretation is suggested, supported by the numerical studies, in terms of dynamical chaotization including the collective enhancement of the level density. The role of incoherent collision-like interactions is stressed as a necessary element of the thermalization process.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2019

A review of hydrokinetic turbines and enhancement techniques for canal installations: Technology, applicability and potential

The hydrokinetic industry has advanced beyond its initial testing phase with full-scale projects being introduced, constructed and tested globally. However primary hurdles such as reducing the cost of these systems, optimizing individual systems and arrays and balancing energy extraction with environmental impact still requires attention prior to achieving commercial success. The present study addresses the advances and limitations of near-zero head hydrokinetic technologies and the possibility of increased potential and applicability when enhancement techniques within the design, implementation and operational phases are considered. Its goal is threefold: to review small-scale state-of-the-art near-zero hydrokinetic-current-energy-conversion-technologies, to assess barriers including gaps in knowledge, information and data as well as assess time and resource limitations of water-infrastructure owners and operators. A case study summarizes the design and implementation of the first permanent modern hydrokinetic installation in South Africa where improved outputs were achieved through optimization during each design and operation phase. Finally, an economic analysis validates a competitive levelized cost of energy and further emphasizes the broad potential that is relatively unexplored within existing water-infrastructure.

42 ENGINEERING↗

DOE OSTI2025

Rationalization of the tensile creep behavior of the Nb45Ta25Ti15Hf15 bcc refractory complex concentrated alloy using Rao-Suzuki screw dislocation glide model

Published experimental tensile creep data for refractory body-centered cubic alloy Nb45Ta25Ti15Hf15 (NTTH) at temperatures ranging from 850–950 °C and applied tensile stresses 50–300 MPa are analyzed using the Rao-Suzuki screw dislocation glide model of solid solution strengthening. It is shown that the experimental creep data as well as transmission electron microscopy observations of post- creep deformation dislocation microstructure are in agreement with the model results. This suggests that the creep deformation of NTTH at 850–950 °C is controlled by screw dislocation glide.

Rao, Satish I↗

DOE OSTI2013

Silver nanoparticles induce endoplasmatic reticulum stress response in zebrafish

Silver nanoparticles (AgNPs) find increasing applications, and therefore humans and the environment are increasingly exposed to them. However, potential toxicological implications are not sufficiently known. Here we investigate effects of AgNPs (average size 120 nm) on zebrafish in vitro and in vivo, and compare them to human hepatoma cells (Huh7). AgNPs are incorporated in zebrafish liver cells (ZFL) and Huh7, and in zebrafish embryos. In ZFL cells AgNPs lead to induction of reactive oxygen species (ROS), endoplasmatic reticulum (ER) stress response, and TNF-α. Transcriptional alterations also occur in pro-apoptotic genes p53 and Bax. The transcriptional profile differed in ZFL and Huh7 cells. In ZFL cells, the ER stress marker BiP is induced, concomitant with the ER stress marker ATF-6 and spliced XBP-1 after 6 h and 24 h exposure to 0.5 g/L and 0.05 g/L AgNPs, respectively. This indicates the induction of different pathways of the ER stress response. Moreover, AgNPs induce TNF-α. In zebrafish embryos exposed to 0.01, 0.1, 1 and 5 mg/L AgNPs hatching was affected and morphological defects occurred at high concentrations. ER stress related gene transcripts BiP and Synv are significantly up-regulated after 24 h at 0.1 and 5 mg/L AgNPs. Furthermore, transcriptional alterations occurred in the pro-apoptotic genes Noxa and p21. The ER stress response was strong in ZFL cells and occurred in zebrafish embryos as well. Our data demonstrate for the first time that AgNPs lead to induction of ER stress in zebrafish. The induction of ER stress can have several consequences including the activation of apoptotic and inflammatory pathways. - Highlights: • Effects of silver nanoparticles (120 nm AgNPs) are investigated in zebrafish. • AgNPs induce all ER stress reponses in vitro in zebrafish liver cells. • AgNPs induce weak ER stress in zebrafish embryos. • AgNPs induce oxidative stress and transcripts of pro-apoptosis genes.

60 APPLIED LIFE SCIENCES↗