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At least 955 records · Page 53

A substitutional quantum defect in WS2 discovered by high-throughput computational screening and fabricated by site-selective STM manipulation

Abstract Point defects in two-dimensional materials are of key interest for quantum information science. However, the parameter space of possible defects is immense, making the identification of high-performance quantum defects very challenging. Here, we perform high-throughput (HT) first-principles computational screening to search for promising quantum defects within WS 2 , which present localized levels in the band gap that can lead to bright optical transitions in the visible or telecom regime. Our computed database spans more than 700 charged defects formed through substitution on the tungsten or sulfur site. We found that sulfur substitutions enable the most promising quantum defects. We computationally identify the neutral cobalt substitution to sulfur ( $${\rm{Co}}_{{{{{{{{\rm{S}}}}}}}}}^{0}$$ Co S 0 ) and fabricate it with scanning tunneling microscopy (STM). The $${\rm{Co}}_{{{{{{{{\rm{S}}}}}}}}}^{0}$$ Co S 0 electronic structure measured by STM agrees with first principles and showcases an attractive quantum defect. Our work shows how HT computational screening and nanoscale synthesis routes can be combined to design promising quantum defects.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Modelling CN Zeeman effect observations of the envelopes of a low-mass protostellar disc and a massive protostar

We use the POLARIS radiative transfer code to produce simulated circular polarization Zeeman emission maps of the cyanide (CN) J = 1–0 molecular line transition for two types of protostellar envelope magnetohydrodynamic simulations. Our first model is a low-mass disc envelope system (box length L = 200 au), and our second model is the envelope of a massive protostar (L = 104 au) with a protostellar wind and a CN-enhanced outflow shell. We compute the velocity-integrated Stokes I and V, as well as the implied V/I polarization percentage, for each detector pixel location in our simulated emission maps. Our results show that both types of protostellar environments are in principle accessible with current circular polarization instruments, with each containing swaths of envelope area that yield percentage polarizations that exceed the 1.8 percent nominal sensitivity limit for circular polarization experiments with the Atacama Large Millimeter/submillimeter Array. In both systems, high-polarization (≳1.8 percent) pixels tend to lie at an intermediate distance away from the central star and where the line-centre opacity of the CN emission is moderately optically thin (τLC ~ 0.1–1). Furthermore, our computed V/I values scale roughly with the density-weighted mean line-of-sight magnetic field strength, indicating that Zeeman observations can effectively diagnose the strength of envelope-scale magnetic fields. We also find that pixels with large V/I are preferentially co-located where the absolute value of the velocity-integrated V is also large, suggesting that locations with favourable percentage polarization are also favourable in terms of raw signal.

79 ASTRONOMY AND ASTROPHYSICS↗

Curvature of blended rolled edge reflectors at the shadow boundary contour

A technique is advanced for computing the radius of curvature of blended rolled edge reflector surfaces at the shadow boundary, in the plane perpendicular to the shadow boundary contour. This curvature must be known in order to compute the spurious endpoint contributions in the physical optics (PO) solution for the scattering from reflectors with rolled edges. The technique is applicable to reflectors with radially-defined rim-shapes and rolled edge terminations. The radius of curvature for several basic reflector systems is computed, and it is shown that this curvature can vary greatly along the shadow boundary contour. Finally, the total PO field in the target zone of a sample compact range system is computed and corrected using the shadow boundary radius of curvature, obtained using the technique. It is shown that the fields obtained are a better approximation to the true scattered fields.

Ellingson, S. W.↗

Free-Space Optical Communication for CubeSats in Low Lunar Orbit (LLO)

The NASA ARTEMIS Program will include LunaNet, a highly extensible, open architecture, lunar communications and navigation network. A constellation of CubeSats in Low Lunar Orbit (LLO), 100 km, could form an optical communications and navigation network as part of LunaNet, with terminals on the lunar surface, including mobile ones such as with astronauts and rovers. The proposed CubeSat nodes should provide data relay and navigational aid services. The proposed effort herein is to develop a fine pointing capability for laser beam pointing to augment body pointing by CubeSats. Body pointing was used by Aerospace Corporation for the CubeSats in LEO in NASA’s Optical Communications and Sensors Demonstration (OCSD) program [1]. Previously, this fine pointing capability was computer simulated for the OCSD program [2,3]. With fine pointing, the spot size on the Earth was reduced by a factor of eight with a reduction in laser output power by a factor of sixty-four, thereby mitigating the thermal load challenge on the CubeSats. The same reductions in spot size and laser output power can be achieved for CubeSats in LLO. A new method is described for optical data transmissions from satellites, which uses laser arrays for laser beam pointing. It combines a lens system and an array of vertical-cavity, surface-emitting lasers and photodetectors, an VCSEL/Photodetector Array, (both mature technologies), in a novel way. This system is applied to CubeSats in low lunar orbit, (LLO), which use body pointing. Also, It may be able to replace current architectures which use dynamical systems, (i.e., moving parts) to point the laser, and which may also use vibration isolation platforms. The computer simulations used the optics code, OpticStudio, from Zemax, LLC, which has the capabilities to model the laser source and diffraction effects from wave optics. These capabilities make it possible to model laser beam propagation over long space communication distances.

Goorjian, P. M.↗

Vibronic and Environmental Effects in Simulations of Optical Spectroscopy

Including both environmental and vibronic effects is important for accurate simulation of optical spectra, but combining these effects remains computationally challenging. We outline two approaches that consider both the explicit atomistic environment and the vibronic transitions. Both phenomena are responsible for spectral shapes in linear spectroscopy and the electronic evolution measured in nonlinear spectroscopy. The first approach utilizes snapshots of chromophore-environment configurations for which chromophore normal modes are determined. We outline various approximations for this static approach that assumes harmonic potentials and ignores dynamic system-environment coupling. The second approach obtains excitation energies for a series of time-correlated snapshots. This dynamic approach relies on the accurate truncation of the cumulant expansion but treats the dynamics of the chromophore and the environment on equal footing. Both approaches show significant potential for making strides toward more accurate optical spectroscopy simulations of complex condensed phase systems.

Chemistry↗

Optical propagation through a homogeneous turbulent shear flow

Effects of organized turbulent structures on the propagation of an optical beam in a homogeneous shear flow have been studied. A passive-scalar field in a computed turbulent shear flow is used to represent index-of-refraction fluctuations, and phase errors induced in a coherent optical beam by turbulent fluctuations are computed. The organized vortical structures produce a scalar distribution with elongated regions of intense fluctuations which have an inclination with respect to the mean flow similar to that of the characteristic hairpin eddies. It is found that rms phase error is minimized by propagating approximately normal to the inclined vortical structures. Two-point correlations of vorticity and scalar fluctuation suggest that the regions of intense scalar fluctuation are produced primarily by the hairpin eddies.

Truman, C. Randall↗

Toward lower-diameter large-scale HPC and data center networks with co-packaged optics

We investigate the advantages of using co-packaged optics for building low-diameter, large-scale high-performance computing (HPC) and data center networks. The increased escape bandwidth offered by co-packaged optics can enable high-radix switch implementations of more than 150 switch ports, which can be combined with data rates of up to 400 Gb/s per port. From the network architecture perspective, the key benefits of using co-packaged optics in future fat-tree networks include (a) the ability to implement large-scale topologies of > <#comment/> 11 , 000 end points by eliminating the need for a third switching layer and (b) the ability to provide up to 4 × <#comment/> higher bisection bandwidth compared to existing solutions, reducing at the same time the number of required switch application-specific integrated circuits by > <#comment/> 80 % <#comment/> . From the network operation perspective, both reduced energy consumption and lower packet delays can be achieved since fewer hops are required; i.e., packets need to traverse fewer serializer/deserializer lanes and fewer switch buffers, which reduces the probability of contending with other packets and improves the tolerance of network congestion. The performance of the proposed architecture is evaluated via discrete-event simulations for a wide range of representative HPC synthetic-traffic cases that include both hotspot and non-hotspot scenarios. The simulation results suggest that co-packaged optics form a promising solution to keep up with bandwidth scaling in future networks, while the reduced number of switching layers can lead to significant mean packet delay improvements that start from 30% and reach up to 74% for high-load conditions.

Maniotis, Pavlos (ORCID:0000000244905253)↗

Improving the Capabilities and Computational Efficiency of the RTE+RRTMGP Radiation Code (Final Report)

This report details progress on the RTE+RRTMGP radiation codes made during the period of performance. RTE+RRTMGP is a set of codes for computing radiative fluxes in planetary atmospheres. RRTMGP uses a k-distribution to provide an optical description (absorption and possibly Rayleigh optical depth) of the gaseous atmosphere, along with the relevant source functions, on a pre-determined spectral grid given temperatures, pressures, and gas concentration. RTE computes fluxes given spectrally-resolved optical descriptions and source functions. Spectrally-resolved fluxes are summarized (“reduced”) via a user extensible class. The initial release of the code and the design choices are described in Pincus et al. 2019; the codes are available on Github. Although RRTMGP was based on current (at the time) empirical spectroscopic data, RTE and RRTMGP were developed in large part to modernize software practices. The design focused on flexibility broadly interpreted: by separating code from data and allowing data to drive computation; in coupling to the host model (e.g. the coupling of clouds to radiative fluxes is user-controlled); with respect to programming languages (computational tasks are accessed via widely-compatible C interfaces); and with respect to hardware (the codes run on a range of CPU and GPU architectures). The code also puts an emphasis on modularity and clarity. RTE+RRTMGP v1.0 was released in September 20219. This award supported the evolution of the RTE+RRTMGP code base to support greater flexibility, accuracy, and efficiency.

54 ENVIRONMENTAL SCIENCES↗

A preliminary weather model for optical communications through the atmosphere

A preliminary weather model is presented for optical propagation through the atmosphere. It can be used to compute the attenuation loss due to the atmosphere for desired link availability statistics. The quantitative results that can be obtained from this model provide good estimates for the atmospheric link budget necessary for the design of an optical communication system. The result is extended to provide for the computation of joint attenuation probability for n sites with uncorrelated weather patterns.

Shaik, K. S.↗

Global to Microscale Evolution of the Pinatubo Volcanic Aerosol Derived from Diverse Measurements and Analyses

We assemble data on the Pinatubo aerosol from space, air, and ground measurements, develop a composite picture, and assess the consistency and uncertainties of measurement and retrieval techniques. Satellite infrared spectroscopy, particle morphology, and evaporation temperature measurements agree with theoretical calculations in showing a dominant composition of H2SO4-H20 mixture, with H2SO4 weight fraction of 65-80% for most stratospheric temperatures and humidities. Important exceptions are (1) volcanic ash, present at all heights initially and just above the tropopause until at least March 1992, and (2) much smaller H2SO4 fractions at the low temperatures of high-latitude winters and the tropical tropopause. Laboratory spectroscopy and calculations yield wavelength- and temperature-dependent refractive indices for the H2SO4-H20 droplets. These permit derivation of particle size information from measured optical depth spectra, for comparison to impactor and optical-counter measurements. All three techniques paint a generally consistent picture of the evolution of R(sub eff), the effective radius. In the first month after the eruption, although particle numbers increased greatly, R(sub eff) outside the tropical core was similar to preeruption values of approx. 0.1 to 0.2 microns, because numbers of both small (r < 0.2 microns) and large (r > 0.6 microns) particles increased. In the next 3-6 months, extracore R(sub eff) increased to approx. 0.5 microns, reflecting particle growth through condensation and coagulation. Most data show that R(sub eff) continued to increase for about 1 year after the eruption. R(sub eff) values up to 0.6 - 0.8 microns or more are consistent with 0.38 - 1 micron optical depth spectra in middle to late 1992 and even later. However, in this period, values from in situ measurements are somewhat less. The difference might reflect in situ undersampling of the very few largest particles, insensitivity of optical depth spectra to the smallest particles, or the inability of flat spectra to place an upper limit on particle size. Optical depth spectra extending to wavelengths lambda > 1 micron are required to better constrain R(sub eff), especially for R(sub eff) > 0.4 microns. Extinction spectra computed from in situ size distributions are consistent with optical depth measurements; both show initial spectra with lambda(sub max) <= 0.42 microns, thereafter increasing to 0.78 <= lambda(sub max) <= 1 micron. Not until 1993 do spectra begin to show a clear return to the preeruption signature of lambda(sub max) <= 0.42 microns. The twin signatures of large R(sub eff) (> 0.3 microns) and relatively flat extinction spectra (0.4 - 1 microns) are among the longest-lived indicators of Pinatubo volcanic influence. They persist for years after the peaks in number, mass, surface area, and optical depth at all wavelengths <= 1 microns. This coupled evolution in particle size distribution and optical depth spectra helps explain the relationship between global maps of 0.5- and 1.0-micron optical depth derived from the Advanced Very High Resolution Radiometer (AVHRR) and Stratospheric Aerosol and Gas Experiment (SAGE) satellite sensors. However, there are important differences between the AVHRR and SAGE midvisible optical thickness products. We discuss possible reasons for these differences and how they might be resolved.

Russell, P. B.↗

Characterizing Supernovae Neutrinos in MARLEY

This summer I worked on characterizing the uncertainties in neutrino-argon interactions due to the optical model potential. Functionally, this was a great deal of new experience coding in C++. I wrote a script using MARLEY(Gardiner 2019) to compute both the branching ratios and exclusive cross sections for a whole host of different decay processes from the unstable Potassium nucleus created by a v+Ar charged current interaction. These decays were computed through MARLEY, governed by a global parametrization of the Optical Model potential(Koning-Delaroche 2003). Helpfully, Pruitt+ 2023 provided public supplemental material outlining 400 separate "universes" for the optical model potential parameters. These "universes" represent uncertainties on the optical potential itself, and I wrote code to incorporate them into the MARLEY framework and quantify their impact on the predictions of neutrino-argon cross sections. This stands as the first computation of nuclear de-excitation systematic errors on cross sections in this energy band for v+Ar interactions, a critical step to understanding the science we can do with DUNE in the tens-of-MeV band.

Abu El-Haj, Luca↗

High-Temperature Air Stability of Electrodeposited Copper Cobalt Oxide and Copper Manganese Oxide Absorber Coatings for Concentrating Solar Power

The solar absorptance of a thermal receiver surface significantly affects the photothermal conversion efficiency of concentrating solar power (CSP) plants. The stability of solar receivers and coatings applied to improve solar absorptance at high temperatures is critical for efficient and long-term operation. This study analyzes the high-temperature air stability of multiscale fractal textured electrodeposited copper manganese oxide and copper cobalt oxide solar receiver coatings over a range of temperatures. The study also investigates the effect of high temperature on phase stability, chemical and morphological evolution, and the optical properties of the two solar absorber materials. A computational model is developed to determine the absorptance of the textured absorbers and is shown to match the experimental measurements closely over a range of heat treatment temperatures from 450 °C to 850 °C and durations up to 100 h. Degradation curves and coating stability maps are developed from the study. Copper manganese oxide and copper cobalt oxide coatings exhibit good thermal stability up to ~815 °C and 630 °C, respectively, with minimal changes in their optical and structural properties with thermal efficiency greater than 90%. Furthermore, the study offers valuable insights into the high-temperature annealing effects on the optical and structural properties of multiscale copper alloyed coatings fabricated by electrodeposition and presents a means of designing the optimal temperature range for maximizing absorber efficiency in practical applications.

14 SOLAR ENERGY↗

Digital system for dynamic turbine engine blade displacement measurements

An instrumentation concept for measuring blade tip displacements which employs optical probes and an array of micro-computers is presented. The system represents a hitherto unknown instrumentation capability for the acquisition and direct digitization of deflection data concurrently from all of the blade tips of an operational engine rotor undergoing flutter or forced vibration. System measurements are made using optical transducers which are fixed to the case. Measurements made in this way are the equivalent of those obtained by placing three surface-normal displacement transducers at three positions on each blade of an operational rotor.

Kiraly, L. J.↗

Computer-controlled finishing via dynamically constraint position-velocity-time scheduler

In a Computer Numerical Controlled (CNC) finishing process, the target material removal from an optical surface is guided by the convolution between the influence function of a machine tool and its dwell time at certain points over the surface. To reduce dynamics stressing and increase machining efficiency, the dwell time must be converted to varying velocities, which are the actual inputs to the machine tool controller. Conventionally, the conversion assumed constant acceleration and relied on linear motion interpolation, which caused discontinuities in velocities. This unsmooth motion affects the material removal distribution, and, thus, the accuracy of the finished surface shape. Many modern CNC machines support the smoother, cubic-polynomial interpolated Position-Velocity-Time (PVT) motion mode; however, the conventional scheduler may fail to provide suitable velocities for the PVT. Here in this study answers this challenge by proposing a novel PVT-based velocity scheduler that achieves smooth motion while considering CNC dynamic limits. Firstly, the principle of the PVT is explained, and the PVT-based velocity scheduler is formulated. Secondly, a quadratic programming is used to optimize the velocities by imposing the CNC dynamic constraints and the C 1 continuities (zeroth and first derivatives are continuous) simultaneously. Thirdly, the smoothness and accuracy of the scheduled velocities are studied on different kinds of tool paths via simulation. Finally, a sub-0.3 nm level surface finishing experiment using ion beam figuring is demonstrated to verify the feasibility of the proposed method. The PVT-based scheduler and simulator code is open-sourced.

36 MATERIALS SCIENCE↗

Experimental verification of modified synthetic discriminant function filters for rotation invariance

Experimental results are presented which demonstrate that effective binary synthetic discriminant functions (SDFs) can be constructed if the binary nature of the filter modulation is included in SDF synthesis. It is also shown that the iterative procedure needed to produce the SDF is well performed on the optical correlator, as opposed to off-line computation. Binary SDF filters have been demonstrated which produce approximately equal correlation peaks over in-plane rotation ranges up to 75 deg and out-of-plane rotation ranges up to 60 deg. This technique, combined with the translational position invariance of optical filters, allows a single filter to track a Shuttle Orbiter as it moves along a curved path across the input field.

Reid, Max B.↗

Analytic and numerical vibronic spectra from quasi-classical trajectory ensembles

The truncated Wigner approximation to quantum dynamics in phase space is explored in the context of computing vibronic line shapes for monomer linear optical spectra. We consider multiple model potential forms including a shifted harmonic oscillator with both equal and unequal frequencies on the ground and excited state potentials as well as a shifted Morse potential model. For the equal-frequency shifted harmonic oscillator model, we derive an analytic expression for the exact vibronic line shape that emphasizes the importance of using a quantum mechanical distribution of phase space initial conditions. For the unequal-frequency shifted harmonic oscillator model, we are no longer able to obtain an exact expression for the vibronic line shape in terms of independent deterministic classical trajectories. We show how one can rigorously account for corrections to the truncated Wigner approximation through nonlinear responses of the line shape function to momentum fluctuations along a classical trajectory and demonstrate the qualitative improvement in the resulting spectrum when the leading-order quantum correction is included. Finally, we numerically simulate absorption spectra of a highly anharmonic shifted Morse potential model. We find that, while finite quantization and the dissociation limit are captured with reasonable accuracy, there is a qualitative breakdown of the quasi-classical trajectory ensemble’s ability to describe the vibronic line shape when the relative shift in Morse potentials becomes large. The work presented here provides clarity on the origin of unphysical negative features known to contaminate absorption spectra computed with quasi-classical trajectory ensembles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Subvisual Cirrus cloud properties derived from a FIRE IFO case study

From the central Wisconsin IFO field at Wausau, the Mobile Polarization Lidar and a surface radiation station from the Lamont-Doherty Geological Observatory observed two very tenuous cirrus clouds on 21 October 1986. The clouds were present just below the height of the tropopause, between -60 to -70 C. The first cloud was not detected visually, and is classified as subvisual cirrus. The second, a relatively narrow cloud band that was probably the remnants of an aircraft contrail, can be termed zenith-subvisual since, although it was invisible in the zenith direction, it could be discerned when viewed at lower elevation angles and also due to strong solar forward-scattering and corona effects. The observations provide an opportunity to assess the threshold cloud optical thickness associated with cirrus cloud visibility. Ruby lidar backscattered signals were converted to isotropic volume backscatter coefficients by applying the pure-molecular scattering assumption just below the cloud base. The backscattering coefficient due to the cloud is then obtained and expressed in relation to the molecular backscattering coefficient in terms of the scattering ratio R. The linear depolarization ratio for the cloud is computed after removing the essentially parallel-polarized scattering contribution from air molecules. The values are also applied to determine the cloud optical thickness through the use of backscatter-to-extinction ratio, and the concentration of cloud particles using the backscattering gain, and the effective diameter of the particles obtained from the analysis of solar corona photographs. The sizes of the particles generating the corona are related to the angular separations between the centers of the red bands and the sun, yielding diameters of approximately 25 microns. The direct and diffuse components of shortwave radiation fluxes, measured by full hemispheric pyranometers, were used to compute the nadir optical thickness of the total atmosphere.

Sassen, Kenneth↗

An efficient method to compute spurious end point contributions in PO solutions

A method is given to compute the spurious endpoint contributions in the physical optics solution for electromagnetic scattering from conducting bodies. The method is applicable to general three-dimensional structures. The only information required to use the method is the radius of curvature of the body at the shadow boundary. Thus, the method is very efficient for numerical computations. As an illustration, the method is applied to several bodies of revolution to compute the endpoint contributions for backscattering in the case of axial incidence. It is shown that in high-frequency situations, the endpoint contributions obtained using the method are equal to the true endpoint contributions.

Gupta, Inder J.↗