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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Dosimetric verification of lung cancer treatment using the CBCTs estimated from limited-angle on-board projections

Purpose: Lung cancer treatment is susceptible to treatment errors caused by interfractional anatomical and respirational variations of the patient. On-board treatment dose verification is especially critical for the lung stereotactic body radiation therapy due to its high fractional dose. This study investigates the feasibility of using cone-beam (CB)CT images estimated by a motion modeling and free-form deformation (MM-FD) technique for on-board dose verification. Methods: Both digital and physical phantom studies were performed. Various interfractional variations featuring patient motion pattern change, tumor size change, and tumor average position change were simulated from planning CT to on-board images. The doses calculated on the planning CT (planned doses), the on-board CBCT estimated by MM-FD (MM-FD doses), and the on-board CBCT reconstructed by the conventional Feldkamp-Davis-Kress (FDK) algorithm (FDK doses) were compared to the on-board dose calculated on the “gold-standard” on-board images (gold-standard doses). The absolute deviations of minimum dose (ΔD{sub min}), maximum dose (ΔD{sub max}), and mean dose (ΔD{sub mean}), and the absolute deviations of prescription dose coverage (ΔV{sub 100%}) were evaluated for the planning target volume (PTV). In addition, 4D on-board treatment dose accumulations were performed using 4D-CBCT images estimated by MM-FD in the physical phantom study. The accumulated doses were compared to those measured using optically stimulated luminescence (OSL) detectors and radiochromic films. Results: Compared with the planned doses and the FDK doses, the MM-FD doses matched much better with the gold-standard doses. For the digital phantom study, the average (± standard deviation) ΔD{sub min}, ΔD{sub max}, ΔD{sub mean}, and ΔV{sub 100%} (values normalized by the prescription dose or the total PTV) between the planned and the gold-standard PTV doses were 32.9% (±28.6%), 3.0% (±2.9%), 3.8% (±4.0%), and 15.4% (±12.4%), respectively. The corresponding values of FDK PTV doses were 1.6% (±1.9%), 1.2% (±0.6%), 2.2% (±0.8%), and 17.4% (±15.3%), respectively. In contrast, the corresponding values of MM-FD PTV doses were 0.3% (±0.2%), 0.9% (±0.6%), 0.6% (±0.4%), and 1.0% (±0.8%), respectively. Similarly, for the physical phantom study, the average ΔD{sub min}, ΔD{sub max}, ΔD{sub mean}, and ΔV{sub 100%} of planned PTV doses were 38.1% (±30.8%), 3.5% (±5.1%), 3.0% (±2.6%), and 8.8% (±8.0%), respectively. The corresponding values of FDK PTV doses were 5.8% (±4.5%), 1.6% (±1.6%), 2.0% (±0.9%), and 9.3% (±10.5%), respectively. In contrast, the corresponding values of MM-FD PTV doses were 0.4% (±0.8%), 0.8% (±1.0%), 0.5% (±0.4%), and 0.8% (±0.8%), respectively. For the 4D dose accumulation study, the average (± standard deviation) absolute dose deviation (normalized by local doses) between the accumulated doses and the OSL measured doses was 3.3% (±2.7%). The average gamma index (3%/3 mm) between the accumulated doses and the radiochromic film measured doses was 94.5% (±2.5%). Conclusions: MM-FD estimated 4D-CBCT enables accurate on-board dose calculation and accumulation for lung radiation therapy. It can potentially be valuable for treatment quality assessment and adaptive radiation therapy.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Data for Determining Mating Type and Ploidy in Rhodotorula toruloides and its Effect on Growth on Sugars from Lignocellulosic Biomass

Rhodotorula toruloides is being developed for the use in industrial biotechnology processes because of its favorable physiology. This includes its ability to produce and store large amounts of lipids in the form of intracellular lipid bodies. Nineteen strains were characterized for mating type, ploidy, robustness for growth, and accumulation of lipids on inhibitory switchgrass hydrolysate (SGH). Mating type was determined using a novel polymerase chain reaction (PCR)-based assay, which was validated using the classical microscopic test. Three of the strains were heterozygous for mating type (A1/A2). Ploidy analysis revealed a complex pattern. Two strains were triploid, eight haploid, and eight either diploid or aneuploid. Two of the A1/A2 strains were compared to their parents for growth on 75%v/v concentrated SGH. The A1/A2 strains were much more robust than the parental strains, which either did not grow or had extended lag times. The entire set was evaluated in 60%v/v SGH batch cultures for growth kinetics and biomass and lipid production. Lipid titers were 2.33–9.40 g/L with a median of 6.12 g/L, excluding the two strains that did not grow. Lipid yields were 0.032–0.131 (g/g) and lipid contents were 13.5–53.7% (g/g). Four strains had significantly higher lipid yields and contents. One of these strains, which had among the highest lipid yield in this study (0.131 ± 0.007 g/g), has not been previously described in the literature.

Conversion↗
DOE OSTI2022

Phase transformation path in Aluminum under ramp compression; simulation and experimental study

Abstract We present a framework based on non-equilibrium molecular dynamics (NEMD) to reproduce the phase transformation event of Aluminum under ramp compression loading. The simulated stress-density response, virtual x-ray diffraction patterns, and structure analysis are compared against the previously observed experimental laser-driven ramp compression in-situ x-ray diffraction data. The NEMD simulations show the solid–solid phase transitions are consistent to experimental observations with a close-packed face-centered cubic (fcc) (111), hexagonal close-packed (hcp) structure (002), and body-centered cubic bcc (110) planes remaining parallel. The atomic-level analysis of NEMD simulations identifiy the exact phase transformation pathway happening via Bain transformation while the previous in situ x-ray diffraction data did not provide sufficient information for deducing the exact phase transformation path.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Quantitation of repaglinide and metabolites in mouse whole-body thin tissue sections using droplet-based liquid microjunction surface sampling-high-performance liquid chromatography-electrospray ionization tandem mass spectrometry

Herein, quantitation aspects of a fully automated autosampler/HPLC-MS/MS system applied for unattended droplet-based surface sampling of repaglinide dosed thin tissue sections with subsequent HPLC separation and mass spectrometric analysis of parent drug and various drug metabolites was studied. Major organs (brain, lung, liver, kidney, muscle) from whole-body thin tissue sections and corresponding organ homogenates prepared from repaglinide dosed mice were sampled by surface sampling and by bulk extraction, respectively, and analyzed by HPLC-MS/MS. A semi-quantitative agreement between data obtained by surface sampling and that by employing organ homogenate extraction was observed. Drug concentrations obtained by the two methods followed the same patterns for post-dose time points (0.25, 0.5, 1 and 2 h). Drug amounts determined in the specific tissues was typically higher when analyzing extracts from the organ homogenates. Furthermore, relative comparison of the levels of individual metabolites between the two analytical methods also revealed good semi-quantitative agreement.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Hidden spin current in doped Mott antiferromagnets

We investigate the nature of doped Mott insulators using exact diagonalization and density matrix renormalization group methods. Persistent spin currents are revealed in the ground state, which are concomitant with a nonzero total momentum or angular momentum associated with the doped hole. The latter determines a nontrivial ground state degeneracy. By further making superpositions of the degenerate ground states with zero or unidirectional spin currents, we show that different patterns of spatial charge and spin modulations will emerge. Here, such anomaly persists for the odd numbers of holes, but the spin current, ground state degeneracy, and charge/spin modulations completely disappear for even numbers of holes, with the two-hole ground state exhibiting a d-wave symmetry. An understanding of the spin current due to a many-body Berry-like phase and its influence on the momentum distribution of the doped holes will be discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Computational prediction of body-centered cubic carbon in an all- s p 3 six-member ring configuration

Recent shock compression experiments produced clear evidence of a new carbon phase, but a full structural identification has remained elusive. Here we establish by ab initio calculations a body-centered cubic carbon phase in Ia3¯d(O 10 h ) symmetry, which contains twelve atoms in its primitive cell, thus termed BC12, and comprises all-sp 3 six-membered rings. This structural configuration places BC12 carbon in the same bonding type as cubic diamond, and its stability is verified by phonon mode analysis. Simulated x-ray diffraction patterns provide an excellent match to the previously unexplained distinct diffraction peak found in shock compression experiments. Electronic band and density of states calculations reveal that BC12 is a semiconductor with a direct band gap of ~2.97eV. Lastly, these results provide a solid foundation for further exploration of this new carbon allotrope.

36 MATERIALS SCIENCE↗
DOE OSTI2022

MICCO: An Enhanced Multi-GPU Scheduling Framework for Many-Body Correlation Functions

Calculation of many-body correlation functions is one of the critical kernels utilized in many scientific computing areas, especially in Lattice Quantum Chromodynamics (Lattice QCD). It is formalized as a sum of a large number of contraction terms each of which can be represented by a graph consisting of vertices describing quarks inside a hadron node and edges designating quark propagations at specific time intervals. Due to its computation- and memory-intensive nature, real-world physics systems (e.g., multi-meson or multi-baryon systems) explored by Lattice QCD prefer to leverage multi-GPUs. Different from general graph processing, many-body correlation function calculations show two specific features: a large number of computation-/data-intensive kernels and frequently repeated appearances of original and intermediate data. The former results in expensive memory operations such as tensor movements and evictions. The latter offers data reuse opportunities to mitigate the data-intensive nature of many-body correlation function calculations. However, existing graph-based multi-GPU schedulers cannot capture these data-centric features, thus resulting in a sub-optimal performance for many-body correlation function calculations. To address this issue, this paper presents a multi-GPU scheduling framework, MICCO, to accelerate contractions for correlation functions particularly by taking the data dimension (e.g., data reuse and data eviction) into account. This work first performs a comprehensive study on the interplay of data reuse and load balance, and designs two new concepts: local reuse pattern and reuse bound to study the opportunity of achieving the optimal trade-off between them. Based on this study, MICCO proposes a heuristic scheduling algorithm and a machine-learning-based regression model to generate the optimal setting of reuse bounds. Specifically, MICCO is integrated into a real-world Lattice QCD system, Redstar, for the first time running on multiple GPUs. The evaluation demonstrates MICCO outperforms other state-of-art works, achieving up to 2.25× speedup in synthesized datasets, and 1.49× speedup in real-world correlation functions.

Wang, Qihan↗
DOE OSTI2018

Homology modeling and docking of AahII-Nanobody complexes reveal the epitope binding site on AahII scorpion toxin

Highlights: • AahII specific nanobodies share common CDRs sequence patterns. • Residues forming sequences' pattern interact specifically with AahII. • CDR1 Tyr27, Tyr29 and Ser30 polar residues are involved in AahII neutralization. • Interacting AahII Arg62/NbAahII10 CDR3 Asp112 charged residues are crucial. • AahII-NbAahII10 trapping involves a distinct toxin 3D orientation. Scorpion envenoming and its treatment is a public health problem in many parts of the world due to highly toxic venom polypeptides diffusing rapidly within the body of severely envenomed victims. Recently, 38 AahII-specific Nanobody sequences (Nbs) were retrieved from which the performance of NbAahII10 nanobody candidate, to neutralize the most poisonous venom compound namely AahII acting on sodium channels, was established. Herein, structural computational approach is conducted to elucidate the Nb-AahII interactions that support the biological characteristics, using Nb multiple sequence alignment (MSA) followed by modeling and molecular docking investigations (RosettaAntibody, ZDOCK software tools). Sequence and structural analysis showed two dissimilar residues of NbAahII10 CDR1 (Tyr27 and Tyr29) and an inserted polar residue Ser30 that appear to play an important role. Indeed, CDR3 region of NbAahII10 is characterized by a specific Met104 and two negatively charged residues Asp115 and Asp117. Complex dockings reveal that NbAahII17 and NbAahII38 share one common binding site on the surface of the AahII toxin divergent from the NbAahII10 one's. At least, a couple of NbAahII10 – AahII residue interactions (Gln38 – Asn44 and Arg62, His64, respectively) are mainly involved in the toxic AahII binding site. Altogether, this study gives valuable insights in the design and development of next generation of antivenom.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Stemflow Hydrodynamics

Stemflow hydrodynamics is the study of water movement along the exterior surface area of plants. Its primary goal is to describe water velocity and water depth along the stem surface area. Its significance in enriching the rhizosphere with water and nutrients is not in dispute. Yet, the hydrodynamics of stemflow have been entirely overlooked. This review seeks to fill this knowledge gap by drawing from thin film theories to seek outcomes at the tree scale. The depth‐averaged conservation equations of water and solute mass are derived at a point. These equations are then supplemented with the conservation of momentum that is required to describe water velocities or relations between water velocities and water depth. Relevant forces pertinent to momentum conservation are covered and include body forces (gravitational effects), surface forces (wall friction), line forces (surface tension), and inertial effects. The inclusion of surface tension opens new vistas into the richness and complexity of stemflow hydrodynamics. Flow instabilities such as fingering, pinching of water columns into droplets, accumulation of water within fissures due to surface tension and their sudden release are prime examples that link observed spatial patterns of stemflow fronts and morphological characteristics of the bark. Aggregating these effects at the tree‐ and storm‐ scales are featured using published experiments. The review discusses outstanding challenges pertaining to stemflow hydrodynamics, the use of dynamic similarity and 3D printing to enable the interplay between field studies and controlled laboratory experiments.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Emergent Z 2 Gauge Theories and Topological Excitations in Rydberg Atom Arrays

Strongly interacting arrays of Rydberg atoms provide versatile platforms for exploring exotic many-body phases and dynamics of correlated quantum systems. Motivated by recent experimental advances, we show that the combination of Rydberg interactions and appropriate lattice geometries naturally leads to emergent Z 2 gauge theories endowed with matter fields. Based on this mapping, we describe how Rydberg platforms could realize two distinct classes of topological Z 2 quantum spin liquids, which differ in their patterns of translational symmetry fractionalization. Additionally, we also discuss the natures of the fractionalized excitations of these Z 2 spin liquid states using both fermionic and bosonic parton theories and illustrate their rich interplay with proximate solid phases.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Illuminated nights accelerate the migration‐linked phenology in a passerine finch redheaded bunting

Abstract The excessive use of artificial light is altering the natural light–dark cycles, consequently impacting animal behavior and physiology. Dim light at night (dLAN) can disrupt migratory patterns, alter hormone levels, and impact breeding success in birds. The present research aims to address the effects of dLAN on the metabolic and reproductive tissues of migratory redheaded bunting ( Emberiza bruniceps ). For this, buntings under short winter‐like days (10L:14D) were exposed to either dark nights ( D = 0.00014 W/m 2 ) or dLAN ( D = 0.058 W/m 2 ), and their locomotor activity, body mass, fat score, food intake, testicular volume, and plasma testosterone levels were measured. The histological architecture of the muscle, intestine, testis, and liver tissues was assessed. Birds exposed to dark nights confined their activity to the daytime only, whereas the dLAN group showed nocturnal activity and initiated Zugunruhe (nighttime restlessness). The body mass, food intake, fat score, and testicular volume significantly increased under dLAN. Histomorphometry revealed increased muscle width, epithelium thickness, and lumen diameter in the testis, proximal and distal muscularis thickness in the intestine, hepatic lipid droplet size, and decreased proximal villi length and intestinal diameter under dLAN. Further, plasma testosterone levels also increased under dLAN. Our results suggest that dLAN can induce migration‐linked phenotypes even under non‐stimulatory short days leading to mistimed seasonal activities.

Tiwari, Jyoti [Department of Zoology University of↗
DOE OSTI2015

Predicting X-ray diffuse scattering from translation–libration–screw structural ensembles

A method of simulating X-ray diffuse scattering from multi-model PDB files is presented. Despite similar agreement with Bragg data, different translation–libration–screw refinement strategies produce unique diffuse intensity patterns. Identifying the intramolecular motions of proteins and nucleic acids is a major challenge in macromolecular X-ray crystallography. Because Bragg diffraction describes the average positional distribution of crystalline atoms with imperfect precision, the resulting electron density can be compatible with multiple models of motion. Diffuse X-ray scattering can reduce this degeneracy by reporting on correlated atomic displacements. Although recent technological advances are increasing the potential to accurately measure diffuse scattering, computational modeling and validation tools are still needed to quantify the agreement between experimental data and different parameterizations of crystalline disorder. A new tool, phenix.diffuse, addresses this need by employing Guinier’s equation to calculate diffuse scattering from Protein Data Bank (PDB)-formatted structural ensembles. As an example case, phenix.diffuse is applied to translation–libration–screw (TLS) refinement, which models rigid-body displacement for segments of the macromolecule. To enable the calculation of diffuse scattering from TLS-refined structures, phenix.tls-as-xyz builds multi-model PDB files that sample the underlying T, L and S tensors. In the glycerophosphodiesterase GpdQ, alternative TLS-group partitioning and different motional correlations between groups yield markedly dissimilar diffuse scattering maps with distinct implications for molecular mechanism and allostery. These methods demonstrate how, in principle, X-ray diffuse scattering could extend macromolecular structural refinement, validation and analysis.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

MagicPlate-512: A 2D silicon detector array for quality assurance of stereotactic motion adaptive radiotherapy

Purpose: Spatial and temporal resolutions are two of the most important features for quality assurance instrumentation of motion adaptive radiotherapy modalities. The goal of this work is to characterize the performance of the 2D high spatial resolution monolithic silicon diode array named “MagicPlate-512” for quality assurance of stereotactic body radiation therapy (SBRT) and stereotactic radiosurgery (SRS) combined with a dynamic multileaf collimator (MLC) tracking technique for motion compensation. Methods: MagicPlate-512 is used in combination with the movable platform HexaMotion and a research version of radiofrequency tracking system Calypso driving MLC tracking software. The authors reconstruct 2D dose distributions of small field square beams in three modalities: in static conditions, mimicking the temporal movement pattern of a lung tumor and tracking the moving target while the MLC compensates almost instantaneously for the tumor displacement. Use of Calypso in combination with MagicPlate-512 requires a proper radiofrequency interference shielding. Impact of the shielding on dosimetry has been simulated by GEANT4 and verified experimentally. Temporal and spatial resolutions of the dosimetry system allow also for accurate verification of segments of complex stereotactic radiotherapy plans with identification of the instant and location where a certain dose is delivered. This feature allows for retrospective temporal reconstruction of the delivery process and easy identification of error in the tracking or the multileaf collimator driving systems. A sliding MLC wedge combined with the lung motion pattern has been measured. The ability of the MagicPlate-512 (MP512) in 2D dose mapping in all three modes of operation was benchmarked by EBT3 film. Results: Full width at half maximum and penumbra of the moving and stationary dose profiles measured by EBT3 film and MagicPlate-512 confirm that motion has a significant impact on the dose distribution. Motion, no motion, and motion with MLC tracking profiles agreed within 1 and 0.4 mm, respectively, for all field sizes tested. Use of electromagnetic tracking system generates a fluctuation of the detector baseline up to 10% of the full scale signal requiring a proper shielding strategy. MagicPlate-512 is also able to reconstruct the dose variation pulse-by-pulse in each pixel of the detector. An analysis of the dose transients with motion and motion with tracking shows that the tracking feedback algorithm used for this experiment can compensate effectively only the effect of the slower transient components. The fast changing components of the organ motion can contribute only to discrepancy of the order of 15% in penumbral region while the slower components can change the dose profile up to 75% of the expected dose. Conclusions: MagicPlate-512 is shown to be, potentially, a valid alternative to film or 2D ionizing chambers for quality assurance dosimetry in SRS or SBRT. Its high spatial and temporal resolutions allow for accurate reconstruction of the profile in any conditions with motion and with tracking of the motion. It shows excellent performance to reconstruct the dose deposition in real time or retrospectively as a function of time for detailed analysis of the effect of motion in a specific pixel or area of interest.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2019

Vegetation and location of water inflow affect evaporation in a subtropical wetland as indicated by the deuterium excess method: Evaporation Effects Indicated by Deuterium Excess Method

Evaporation represents a principal form of water loss from water bodies, but quantifying evaporation with transpiring vegetation is challenging, owing to the difficulties in disentangling evaporation from transpiration. As the two processes have different effects on water isotope signatures (i.e., oxygen and hydrogen stable isotope ratios expressed by δ 18 O and δ 2 H), we used both the δ 18 O and δ 2 H values of water samples to calculate their deuterium excess (d) values, which are proportionate to fraction of evaporation loss (E f ) of water being sampled. Comparing with a single isotope method, the d method holds the advantage that it does not require knowledge of the initial isotope ratios of source water. Limitations of the d method, for example, effects of prior-evaporation of water before entering water bodies, can be checked and corrected. The sampling locations throughout our study site differed in vegetation coverage, water depth, and distance to water inflow (or discharge gate of water inflow), which are three important factors in water management. This sampling design offered us a unique opportunity to quantify the influences of the above three factors on E f . We found the following: (1) There was a spatiotemporal pattern in δ 18 O distribution. (2) The E f was negatively related to the vegetation coverage, positively related to distance to the water source inflow but nonsignificantly related to water depth. Therefore, vegetation and distance to the water inflow are two important considerations for the control of evaporative water loss, and evaporation calculated by the d method can lead to more informed water management.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Statistical Correlation Between Quantum Entanglement and Spin–Orbit Coupling in Crossed Beam Molecular Dynamics

Non-classical features like interference are already being harnessed to control the output of chemical reactions. However, quantum entanglement which is an equally enigmatic many-body quantum correlation can also be used as a powerful resource yet has eluded explicit attention. In this report, an experimental scheme under the crossed beam molecular dynamical setup, with the F + HD reaction, is proposed aiming to study the possible influence of entanglement within reactant pairs on the angular features of the product distribution. The aforesaid reaction has garnered interest recently, as an unusual horseshoe shape pattern in the product (HF) distribution was observed, which has been attributed to the coupling of spin and orbital degrees of freedom. An experimental scheme is proposed aiming to study the possible influence of entanglement on the necessity for the inclusion of such spin–orbit characteristics, under circumstances wherein the existence of entanglement and spin–orbit interaction is simultaneously detectable. The attainable results are further numerically simulated highlighting specific patterns corresponding to various possibilities. Finally, such studies if extended can provide unforeseen mechanistic insight into analogous reactions, too, from the lens of quantum information.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Operando neutron diffraction reveals mechanisms for controlled strain evolution in 3D printing

Abstract Residual stresses affect the performance and reliability of most manufactured goods and are prevalent in casting, welding, and additive manufacturing (AM, 3D printing). Residual stresses are associated with plastic strain gradients accrued due to transient thermal stress. Complex thermal conditions in AM produce similarly complex residual stress patterns. However, measuring real-time effects of processing on stress evolution is not possible with conventional techniques. Here we use operando neutron diffraction to characterize transient phase transformations and lattice strain evolution during AM of a low-temperature transformation steel. Combining diffraction, infrared and simulation data reveals that elastic and plastic strain distributions are controlled by motion of the face-centered cubic and body-centered cubic phase boundary. Our results provide a new pathway to design residual stress states and property distributions within additively manufactured components. These findings will enable control of residual stress distributions for advantages such as improved fatigue life or resistance to stress-corrosion cracking.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Tunable band gaps and optical absorption properties of bent MoS2 nanoribbons

Abstract The large tunability of band gaps and optical absorptions of armchair MoS 2 nanoribbons of different widths under bending is studied using density functional theory and many-body perturbation GW and Bethe–Salpeter equation approaches. We find that there are three critical bending curvatures, and the non-edge and edge band gaps generally show a non-monotonic trend with bending. The non-degenerate edge gap splits show an oscillating feature with ribbon width n , with a period $$\Delta n=3$$ Δ n = 3 , due to quantum confinement effects. The complex strain patterns on the bent nanoribbons control the varying features of band structures and band gaps that result in varying exciton formations and optical properties. The binding energy and the spin singlet–triplet split of the exciton forming the lowest absorption peak generally decrease with bending curvatures. The large tunability of optical properties of bent MoS 2 nanoribbons is promising and will find applications in tunable optoelectronic nanodevices.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Body-centered orthorhombic C 16 : A novel topological node-line semimetal

We identify by ab initio calculations a novel topological semimetal carbon phase in all-sp 2 bonding networks with a 16-atom body-centered orthorhombic unit cell, termed bco-C 16 . Total-energy calculations show that bco-C 16 is comparable to solid fcc-C 60 in energetic stability, and phonon and molecular dynamics simulations confirm its dynamical stability. This all-sp 2 carbon allotrope can be regarded as a three-dimensional modification of graphite, and its simulated x-ray diffraction (XRD) pattern matches well a previously unexplained diffraction peak in measured XRD spectra of detonation and chimney soot, indicating its presence in the specimen. Electronic band structure calculations reveal that bco-C 16 is a topological node-line semimetal with a single nodal ring. Lastly, these findings establish a novel carbon phase with intriguing structural and electronic properties of fundamental significance and practical interest.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗