SEARCH · Engineering Papers

Results for “VANS”

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.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 73 records · Page 4

All sources NASA NTRS DOE OSTI

DOE OSTI2022

Science of the Van Allen Probes Science Operations Centers

The Van Allen Probes mission operations materialized through a distributed model in which operational responsibility was divided between the Mission Operations Center (MOC) and separate instrument specific SOCs. The sole MOC handled all aspects of telemetering and receiving tasks as well as certain scientifically relevant ancillary tasks. Each instrument science team developed individual instrument specific SOCs proficient in unique capabilities in support of science data acquisition, data processing, instrument performance, and tools for the instrument team scientists. In parallel activities, project scientists took on the task of providing a significant modeling tool base usable by the instrument science teams and the larger scientific community. With a mission as complex as Van Allen Probes, scientific inquiry occurred due to constant and significant collaboration between the SOCs and in concert with the project science team. Planned cross-instrument coordinated observations resulted in critical discoveries during the seven-year mission. Instrument cross-calibration activities elucidated a more seamless set of data products. Specific topics include post-launch changes and enhancements to the SOCs, discussion of coordination activities between the SOCs, SOC specific analysis software, modeling software provided by the Van Allen Probes project, and a section on lessons learned. One of the most significant lessons learned was the importance of the original decision to implement individual team SOCs providing timely and well-documented instrument data for the NASA Van Allen Probes Mission scientists and the larger magnetospheric and radiation belt scientific community.

47 OTHER INSTRUMENTATION↗

DOE OSTI2016

Van Allen Probes observations of electromagnetic ion cyclotron waves triggered by enhanced solar wind dynamic pressure

Magnetospheric compression due to impact of enhanced solar wind dynamic pressure P dyn has long been considered as one of the generation mechanisms of electromagnetic ion cyclotron (EMIC) waves. Here, with the Van Allen Probe-A observations, we identify three EMIC wave events that are triggered by P dyn enhancements under prolonged northward interplanetary magnetic field (IMF) quiet time preconditions. They are in contrast to one another in a few aspects. Event 1 occurs in the middle of continuously increasing P dyn while Van Allen Probe-A is located outside the plasmapause at postmidnight and near the equator (magnetic latitude (MLAT) ~ -3°). Event 2 occurs by a sharp P dyn pulse impact while Van Allen Probe-A is located inside the plasmapause in the dawn sector and rather away from the equator (MLAT ~ 12°). Event 3 is characterized by amplification of a preexisting EMIC wave by a sharp P dyn pulse impact while Van Allen Probe-A is located outside the plasmapause at noon and rather away from the equator (MLAT ~ -15°). These three events represent various situations where EMIC waves can be triggered by P dyn increases. Several common features are also found among the three events. (i) The strongest wave is found just above the He + gyrofrequency. (ii) The waves are nearly linearly polarized with a rather oblique propagation direction (~28° to ~39° on average). (iii) The proton fluxes increase in immediate response to the P dyn impact, most significantly in tens of keV energy, corresponding to the proton resonant energy. (iv) The temperature anisotropy with T ⊥ > T || is seen in the resonant energy for all the events, although its increase by the P dyn impact is not necessarily always significant. Finally, the last two points (iii) and (iv) may imply that in addition to the temperature anisotropy, the increase of the resonant protons must have played a critical role in triggering the EMIC waves by the enhanced P dyn impact.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2015

Effect of van der Waals interactions on the structural and binding properties of GaSe

The influence of van der Waals interactions on the lattice parameters, band structure, elastic moduli and binding energy of layered GaSe compound has been studied using projector-augmented wave method within density functional theory. We employed the conventional local/semilocal exchange-correlation functionals and recently developed van der Waals functionals which are able to describe dispersion forces. It is found that application of van der Waals density functionals allows to substantially increase the accuracy of calculations of the lattice constants a and c and interlayer distance in GaSe at ambient conditions and under hydrostatic pressure. The pressure dependences of the a-parameter, Ga–Ga, Ga–Se bond lengths and Ga–Ga–Se bond angle are characterized by a relatively low curvature, while c(p) has a distinct downward bowing due to nonlinear shrinking of the interlayer spacing. From the calculated binding energy curves we deduce the interlayer binding energy of GaSe, which is found to be in the range 0.172–0.197 eV/layer (14.2–16.2 meV/Å{sup 2}). - Highlights: • Effects of van der Waals interactions are analyzed using advanced density functionals. • Calculations with vdW-corrected functionals closely agree with experiment. • Interlayer binding energy of GaSe is estimated to be 14.2–16.2 meV/Å{sup 2}.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Efficient Light Harvesting Biotic–Abiotic Nanohybrid System Incorporating Atomically Thin van der Waals Transition Metal Dichalcogenides

Inspired by nature’s light harvesting complex architectures, which bring together, in one unit, several active nanocomponents to harvest light and to flow the harvested energy in precise directions and places, we designed and assembled a biotic/abiotic stepwise energy transfer nanohybrid system that is based on an atomically thin, two-dimensional (2D) van der Waals semiconductor, colloidal quantum dots, and a light harvesting protein. We utilized the van der Waals semiconductor as a 2D platform for bottom-up assembly, connecting nanocomponents via electrostatic self-assembly and layer-by-layer polyelectrolyte deposition. Through bandgap engineering of the self-assembled active components, we created conditions for efficient directional stepwise energy transfer, from optically excited quantum dots, to proteins and finally to the 2D van der Waals semiconductor, here molybdenum diselenide (MoSe 2 ). A field effect transistor incorporating the biotic/abiotic nanohybrid was demonstrated to exhibit enhanced spectral responsivity when compared to the pristine device (2D van der Waals semiconductor only). Furthermore, this is because the biotic/abiotic nanohybrid exhibits enhanced absorption cross section and enhanced light harvesting through the addition of quantum dots and proteins next to MoSe 2 , which in turn leads to enhanced exciton generation in MoSe 2 via energy transfer from quantum dots to proteins and finally to MoSe 2 .

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2014

Cooperative Interplay of van der Waals Forces and Quantum Nuclear Effects on Adsorption: H at Graphene and at Coronene

The energetic barriers that atoms and molecules typically experience when binding to surfaces are incredibly important to a myriad of chemical and physical processes. Yet, these barriers are difficult to describe accurately with current computer simulation approaches. Two prominent contemporary challenges faced by simulation are the role of van der Waals forces and nuclear quantum effects. In this work, we examine the widely studied model systems of hydrogen on graphene and coronene using a van der Waals inclusive density functional theory approach together with path integral molecular dynamics at 50 K. We find that both van der Waals and quantum nuclear effects work together in a cooperative manner to dramatically reduce the barriers for hydrogen atoms to adsorb. This predicts that the low temperature hydrogenation of graphene is easier than previously thought and in more general terms that the combined roles of van der Waals and quantum tunnelling can lead to qualitative changes in adsorption.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2014

Graphene on boron-nitride: Moiré pattern in the van der Waals energy

The spatial dependence of the van der Waals (vdW) energy between graphene and hexagonal boron-nitride (h-BN) is investigated using atomistic simulations. The van der Waals energy between graphene and h-BN shows a hexagonal superlattice structure identical to the observed Moiré pattern in the local density of states, which depends on the lattice mismatch and misorientation angle between graphene and h-BN. Our results provide atomistic features of the weak van der Waals interaction between graphene and BN which are in agreement with experiment and provide an analytical expression for the size of the spatial variation of the weak van der Waals interaction. We also found that the A-B-lattice symmetry of graphene is broken along the armchair direction.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2014

Direct observation of adsorption geometry for the van der Waals adsorption of a single π-conjugated hydrocarbon molecule on Au(111)

Weak van der Waals adsorption of π-conjugated hydrocarbon molecules onto the gold surface, Au(111), is one of the essential processes in constructing organic-metal interfaces in organic electronics. Here we provide a first direct observation of adsorption geometry of a single π-conjugated hydrocarbon molecule on Au(111) using an atomically resolved scanning tunneling microscopy study combined with van der Waals density functional methodology. For the purpose, we utilized a highly symmetric π-conjugated hydrocarbon molecule, dehydrobenzo[12]annulene (DBA), which has a definite three-fold symmetry, the same as the Au(111) surface. Interestingly, our observations on an atomically resolved scale clearly indicate that the DBA molecule has only one adsorption configuration on Au(111) in spite of the weak van der Waals adsorption system. Based on the precisely determined adsorption geometry of DBA/Au(111), our calculation results imply that even a very small contribution of the interfacial orbital interaction at the organic-metal interface can play a decisive role in constraining the adsorption geometry even in the van der Waals adsorption system of a π-conjugated hydrocarbon molecule on the noblest Au(111) surface. Our observations provide not only deeper insight into the weak adsorption process, but also new perspectives to organic electronics using π-conjugated hydrocarbon molecules on the Au surface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2014

Communication: Determining the structure of the N{sub 2}Ar van der Waals complex with laser-based channel-selected Coulomb explosion

We experimentally reconstructed the structure of the N{sub 2}Ar van der Waals complex with the technique of laser-based channel-selected Coulomb explosion imaging. The internuclear distance between the N{sub 2} center of mass and the Ar atom, i.e., the length of the van der Waals bond, was determined to be 3.88 Å from the two-body explosion channels. The angle between the van der Waals bond and the N{sub 2} principal axis was determined to be 90° from the three-body explosion channels. The reconstructed structure was contrasted with our high level ab initio calculations. The agreement demonstrated the potential application of laser-based Coulomb explosion in imaging transient molecular structure, particularly for floppy van der Waals complexes, whose structures remain difficult to be determined by conventional spectroscopic methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

van der Waals interaction as the starting point for an effective field theory

We consider the system of three 4 He atoms to assess whether a pure van der Waals potential can be used as a starting point for an effective field theory to describe three-body processes in ultracold atomic systems. Using a long-range van der Waals interaction in combination with short-distance two-body counterterms, we analyze the dependence of two- and three-body observables on the short-distance regulator that is required due to the singular nature of the van der Waals interaction. We benchmark our approach with results obtained with the realistic 4 He- 4 He LM2M2 potential and find good agreement. We furthermore show that in this effective field theory approach no three-body force is required at leading order and that universal van der Waals physics leads to a universal correlation between three-body observables in the absence of an Efimov three-body parameter.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2018

Long Range van der Waals - London Dispersion Interactions For Biomolecular and Inorganic Nanoscale Assembly

This was a collaborative project including the research of UMass (PI Adrian Parsegian) and his collaborators at University of Missouri-Kansas City (Ching). Long range interactions (LRIs) play a critical role in the formation of mesoscale self-assemblies. A thorough understanding of LRIs (including van der Waals, electrostatic and polar interactions) in inorganic and organic systems facilitates the design and construction of novel heterogeneous assemblies. Through this project, we have enhanced the understanding of LRIs in a few aspects: 1. We investigated the electronic structures and full spectral optical properties of inorganic systems AlPO4 and SiC, and analyzed the van der Waals interactions of these systems; 2. Fully retarded solutions to the Lifshitz formulations (which is used to calculate Hamaker coefficients of van der Waals interaction) for a range of new system geometries have been implemented into open-source program Gecko Hamaker, making it possible to evaluate the van der Waals interaction of complex optically and morphologically anisotropic objects such as collagen, DNA and single-walled carbon nanotubes; 3. The electronic structure and LRIs in typical biomolecular systems under various biophysical conditions were investigated comprehensively; 4. The structure-optical property relationship of some biomolecules (such as DNA oligonucleotides) were revealed. We have also demonstrated a LRI-driven energy harvesting self-assembly via experimental measurements and numerical modeling. This project lay the foundation for future development of heterogeneous self-assembly.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2016

The Global Positioning System constellation as a space weather monitor. Comparison of electron measurements with Van Allen Probes data

Energetic electron observations in Earth's radiation belts are typically sparse, and multipoint studies often rely on serendipitous conjunctions. This paper establishes the scientific utility of the Combined X-ray Dosimeter (CXD), currently flown on 19 satellites in the Global Positioning System (GPS) constellation, by cross-calibrating energetic electron measurements against data from the Van Allen Probes. By breaking our cross calibration into two parts—one that removes any spectral assumptions from the CXD flux calculation and one that compares the energy spectra—we first validate the modeled instrument response functions, then the calculated electron fluxes. Unlike previous forward modeling of energetic electron spectra, we use a combination of four distributions that together capture a wide range of observed spectral shapes. Moreover, our two-step approach allowed us to identify, and correct for, small systematic offsets between block IIR and IIF satellites. Using the Magnetic Electron Ion Spectrometer and Relativistic Electron-Proton Telescope on Van Allen Probes as a “gold standard,” here we demonstrate that the CXD instruments are well understood. A robust statistical analysis shows that CXD and Van Allen Probes fluxes are similar and the measured fluxes from CXD are typically within a factor of 2 of Van Allen Probes at energies inline image4 MeV. Our team present data from 17 CXD-equipped GPS satellites covering the 2015 “St. Patrick's Day” geomagnetic storm to illustrate the scientific applications of such a high data density satellite constellation and therefore demonstrate that the GPS constellation is positioned to enable new insights in inner magnetospheric physics and space weather forecasting.

47 OTHER INSTRUMENTATION↗

DOE OSTI2017

Low-energy (< 200 eV) electron acceleration by ULF waves in the plasmaspheric boundary layer: Van Allen Probes observation

Here, we report observational evidence of cold plamsmaspheric electron (< 200 eV) acceleration by ultra-low-frequency (ULF) waves in the plasmaspheric boundary layer on 10 September 2015. Strongly enhanced cold electron fluxes in the energy spectrogram were observed along with second harmonic mode waves with a period of about 1 minute which lasted several hours during two consecutive Van Allen Probe B orbits. Cold electron (<200 eV) and energetic proton (10-20 keV) bi-directional pitch angle signatures observed during the event are suggestive of the drift-bounce resonance mechanism. The correlation between enhanced energy fluxes and ULF waves leads to the conclusions that plasmaspheric dynamics is strongly affected by ULF waves. Van Allen Probe A and B, GOES 13, GOES 15 and MMS 1 observations suggest ULF waves in the event were strongest on the dusk-side magnetosphere. Measurements from MMS 1 contain no evidence of an external wave source during the period when ULF waves and injected energetic protons with a bump-on-tail distribution were detected by Van Allen Probe B. This suggests that the observed ULF waves were probably excited by a localized drift-bounce resonant instability, with the free energy supplied by substorm-injected energetic protons. The observations by Van Allen Probe B suggest that energy transfer between particle species in different energy ranges can take place through the action of ULF waves, demonstrating the important role of these waves in the dynamical processes of the inner magnetosphere.

58 GEOSCIENCES↗

DOE OSTI2024

VAN-DAMME: GPU-accelerated and symmetry-assisted quantum optimal control of multi-qubit systems

We present an open-source software package, VAN-DAMME (Versatile Approaches to Numerically Design, Accelerate, and Manipulate Magnetic Excitations), for massively-parallelized quantum optimal control (QOC) calculations of multi-qubit systems. To enable large QOC calculations, the VAN-DAMME software package utilizes symmetry-based techniques with custom GPU-enhanced algorithms. This combined approach allows for the simultaneous computation of hundreds of matrix exponential propagators that efficiently leverage the intra-GPU parallelism found in high-performance GPUs. In addition, to maximize the computational efficiency of the VAN-DAMME code, we carried out several extensive tests on data layout, computational complexity, memory requirements, and performance. These extensive analyses allowed us to develop computationally efficient approaches for evaluating complex-valued matrix exponential propagators based on Padé approximants. To assess the computational performance of our GPU-accelerated VAN-DAMME code, we carried out QOC calculations of systems containing 10 - 15 qubits, which showed that our GPU implementation is 18.4× faster than the corresponding CPU implementation. Our GPU-accelerated enhancements allow efficient calculations of multi-qubit systems, which can be used for the efficient implementation of QOC applications across multiple domains.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Perspectives on van der Waals Density Functionals: The Case of TiS 2

The van der Waals interaction is of foundational importance for a wide variety of physical systems. In particular, van der Waals forces lie at the heart of potential device technologies that may be realized from the functional organization of layered two-dimensional (2D) nanomaterials. Furthermore, for intermediate to large-scale applications modeling, van der Waals density functionals have become the de facto choice for first-principles calculations. In particular, the vdW-DF family of functionals have provided a systematic approach to this theoretically challenging problem. While much progress has been made, there remains room for improvement in the microscopic description of vdW forces from these density functionals. In this work, we compute benchmark results for the binding energy and the electronic density response to binding in TiS2 via accurate diffusion quantum Monte Carlo calculations. We compare these benchmark data to results obtained from local, semilocal, and van der Waals functionals. In particular, we gauge the quality of the original vdW-DF/vdW-DF2 functionals, as well as updated variants such as vdW-DF-C09, vdW-DF-optB88, vdW-DF-optB86b, and vdW-DF2-B86R. We find a close relationship between the accuracy of predicted interlayer separation distances and binding energies for TiS 2 , with the vdW-DF-optB88 functional performing very well in terms of both quantities. In general, the more recently developed functionals are systematic improvements over older ones. However, when considering the response of the electron density to binding, we find that local-density approximation (LDA) and PBEsol generally outperform the vdW-DF functionals in describing the interlayer charge accumulation with vdW-DF-C09 variants performing the best overall.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Two-Dimensional van der Waals Nanoplatelets with Robust Ferromagnetism

We have synthesized unique colloidal nanoplatelets of the two-dimensional (2D) van der Waals ferromagnet CrI3 and have characterized these nanoplatelets structurally, magnetically, and by magnetic circular dichroism spectroscopy. The CrI3 nanoplatelets have lateral dimensions of ~25 nm and thicknesses of only ~4 nm, corresponding to just a few CrI3 monolayers. Magnetic and magneto-optical measurements demonstrate robust 2D ferromagnetic ordering with Curie temperatures similar to bulk CrI3, despite their small size. These data also show magnetization steps akin to those observed in micron-sized few-layer 2D sheets associated with concerted spin-reversal of individual CrI3 layers within few-layer van der Waals stacks. Similar data have also been obtained for CrBr3 and anion-alloyed Cr(I1–xBrx)3 nanoplatelets. These results represent the first example of lateral nanostructures of 2D van der Waals ferromagnets of any composition. The demonstration of robust ferromagnetism at nanometer lateral dimensions opens new doors for miniaturization in spintronics devices based on van der Waals ferromagnets.

De Siena, Michael C.↗

DOE OSTI2016

The role of collective motion in the ultrafast charge transfer in van der Waals heterostructures

Here, the success of van der Waals (vdW) heterostructures, made of graphene, metal dichalcogenides, and other layered materials, hinges on the understanding of charge transfer across the interface as the foundation for new device concepts and applications. In contrast to conventional heterostructures, where a strong interfacial coupling is essential to charge transfer, recent experimental findings indicate that vdW heterostructues can exhibit ultra-fast charge transfer despite the weak binding of the heterostructure. Using time-dependent density functional theory molecular dynamics, we identify a strong dynamic coupling between the vdW layers associated with charge transfer. This dynamic coupling results in rapid nonlinear coherent charge oscillations which constitute a purely electronic phenomenon and are shown to be a general feature of vdW heterostructures provided they have a critical minimum dipole coupling. Application to MoS2/WS2 heterostructure yields good agreement with experiment, indicating near complete charge transfer within a timescale of 100 fs.The success of van der Waals heterostructures made of graphene, metal dichalcogenides and other layered materials, hinges on the understanding of charge transfer across the interface as the foundation for new device concepts and applications. In contrast to conventional heterostructures, where a strong interfacial coupling is essential to charge transfer, recent experimental findings indicate that van der Waals heterostructues can exhibit ultrafast charge transfer despite the weak binding of these heterostructures. Here we find, using time-dependent density functional theory molecular dynamics, that the collective motion of excitons at the interface leads to plasma oscillations associated with optical excitation. By constructing a simple model of the van der Waals heterostructure, we show that there exists an unexpected criticality of the oscillations, yielding rapid charge transfer across the interface. Application to the MoS2/WS2 heterostructure yields good agreement with experiments, indicating near complete charge transfer within a timescale of 100 fs.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Prediction of intrinsic two-dimensional ferroelectrics in In 2 Se 3 and other III 2 -VI 3 van der Waals materials

Interest in two-dimensional (2D) van der Waals materials has grown rapidly across multiple scientific and engineering disciplines in recent years. However, ferroelectricity, the presence of a spontaneous electric polarization, which is important in many practical applications, has rarely been reported in such materials so far. Here we employ first-principles calculations to discover a branch of the 2D materials family, based on In 2 Se 3 and other III 2 -VI 3 van der Waals materials, that exhibits room-temperature ferroelectricity with reversible spontaneous electric polarization in both out-of-plane and in-plane orientations. The device potential of these 2D ferroelectric materials is further demonstrated using the examples of van der Waals heterostructures of In 2 Se 3 /graphene, exhibiting a tunable Schottky barrier, and In 2 Se 3 /WSe 2 , showing a significant band gap reduction in the combined system. Lastly, these findings promise to substantially broaden the tunability of van der Waals heterostructures for a wide range of applications.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Spin density wave and van Hove singularity in the kagome metal CeTi 3 Bi 4

Kagome metals with van Hove singularities near the Fermi level can host intriguing quantum phenomena such as chiral loop currents, electronic nematicity, and unconventional superconductivity. However, to our best knowledge, unconventional magnetic states driven by van Hove singularities–like spin-density waves–have not been observed experimentally in kagome metals. Here, we report the magnetic and electronic structure of the layered kagome metal CeTi 3 Bi 4 , where Ti kagome electronic structure interacts with a magnetic sublattice of Ce 3+ J eff = 1/2 moments. Neutron diffraction reveals an incommensurate spin-density wave ground state of the Ce 3+ moments, coexisting with commensurate antiferromagnetic order across most of the temperature-field phase diagram. The commensurate component is preferentially suppressed by thermal fluctuations and magnetic field, yielding a rich phase diagram involving an intermediate single-Q spin-density wave phase. First-principles calculations and angle-resolved photoemission spectroscopy identify van Hove singularities near the Fermi level, with the observed magnetic propagation vectors connecting their high density of states, strongly suggesting a van Hove singularity-assisted spin-density wave. These findings establish kagome metals LnTi 3 Bi 4 as a model platform where the characteristic electronic structure of the kagome lattice plays a pivotal role in magnetic order.

36 MATERIALS SCIENCE↗