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Using a pruned, nondirect product basis in conjunction with the multi-configuration time-dependent Hartree (MCTDH) method

In this paper, we propose a pruned, nondirect product multi-configuration time dependent Hartree (MCTDH) method for solving the Schrödinger equation. MCTDH uses optimized 1D basis functions, called single particle functions, but the size of the standard direct product MCTDH basis scales exponentially with D, the number of coordinates. We compare the pruned approach to standard MCTDH calculations for basis sizes small enough that the latter are possible and demonstrate that pruning the basis reduces the CPU cost of computing vibrational energy levels of acetonitrile (D = 12) by more than two orders of magnitude. Using the pruned method, it is possible to do calculations with larger bases, for which the cost of standard MCTDH calculations is prohibitive. Pruning the basis complicates the evaluation of matrix-vector products. In this paper, they are done term by term for a sum-of-products Hamiltonian. When no attempt is made to exploit the fact that matrices representing some of the factors of a term are identity matrices, one needs only to carefully constrain indices. In this paper, we develop new ideas that make it possible to further reduce the CPU time by exploiting identity matrices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Preface for the Special Issue of IJRS Drones section in conjunction with the 6th UAS4Enviro conference

This special issue, which is published in partnership with the new Drones section of the International Journal of Remote Sensing (IJRS), gathers five key papers from the 6th Small Unmanned Aerial Systems for Environmental Research (UAS4Enviro) conference. The 6th UAS4Enviro conference was located at the Faculty of Electrical Engineering, Mechanical Engineering and Naval Architecture (FESB), University of Split, Croatia from June 27–29, 2018. The conference sponsors were the Remote Sensing and Photogrammetry Society (RSPSoc), FESB, University of Split, the International Society for Photogrammetry and Remote Sensing (ISPRS), and SPatial LITeracy (SPLIT) Remote Sensing. The conference was attended by scholars and practitioners from across the global UAS community and featured presentations on recent research into different data types, platforms, and methodologies.

47 OTHER INSTRUMENTATION↗

TH-AB-209-01: Making Benchtop X-Ray Fluorescence Computed Tomography (XFCT) Practical for in Vivo Imaging by Integration of a Dedicated High-Performance X-Ray Source in Conjunction with Micro-CT Functionality

Purpose: To make benchtop x-ray fluorescence computed tomography (XFCT) practical for routine preclinical imaging tasks with gold nanoparticles (GNPs) by deploying, integrating, and characterizing a dedicated high-performance x-ray source and addition of simultaneous micro-CT functionality. Methods: Considerable research effort is currently under way to develop a polychromatic benchtop cone-beam XFCT system capable of imaging GNPs by stimulation and detection of gold K-shell x-ray fluorescence (XRF) photons. Recently, an ad hoc high-power x-ray source was incorporated and used to image the biodistribution of GNPs within a mouse, postmortem. In the current work, a dedicated x-ray source system featuring a liquid-cooled tungsten-target x-ray tube (max 160 kVp, ∼3 kW power) was deployed. The source was operated at 125 kVp, 24 mA. The tube’s compact dimensions allowed greater flexibility for optimizing both the irradiation and detection geometries. Incident x-rays were shaped by a conical collimator and filtered by 2 mm of tin. A compact “OEM” cadmium-telluride x-ray detector was implemented for detecting XRF/scatter spectra. Additionally, a flat panel detector was installed to allow simultaneous transmission CT imaging. The performance of the system was characterized by determining the detection limit (10-second acquisition time) for inserts filled with water/GNPs at various concentrations (0 and 0.010–1.0 wt%) and embedded in a small-animal-sized phantom. The phantom was loaded with 0.5, 0.3, and 0.1 wt% inserts and imaged using XFCT and simultaneous micro-CT. Results: An unprecedented detection limit of 0.030 wt% was experimentally demonstrated, with a 33% reduction in acquisition time. The reconstructed XFCT image accurately localized the imaging inserts. Micro-CT imaging did not provide enough contrast to distinguish imaging inserts from the phantom under the current conditions. Conclusion: The system is immediately capable of in vivo preclinical XFCT imaging with GNPs. Micro-CT imaging will require optimization of irradiation parameters to improve contrast. Supported by NIH/NCI grant R01CA155446; This investigation was supported by NIH/NCI grant R01CA155446.

60 APPLIED LIFE SCIENCES↗

Application of Laser Induced Breakdown in Air in Conjunction with Atomic Absorption Spectroscopy for Detection of Trace Elements in Fennel Seeds

A robust approach of laser-induced breakdown spectroscopy (LIBS) in ambient air has been employed to investigate concentration of the trace elements in fennel seeds (saunf) via generation of plasma through the second harmonic of solid state Nd: YAG pulsed laser 532 nm. Spectral emissions of saunf plasma were acquired with resolution of 0.06 nm in spectral range of 200–720 nm. The experimental determination showed the existence of elements namely, Ca, Al, K, Fe, S, P, Mg, Mn, Sr, Na, and Zn in the sample. However, no toxic elements such as Pb, Cr etc. were perceived. The relative concentrations of detected elements were measured through the intensity of the strongest peak, intensities of every emission from every specie, and calibration free (CF)-LIBS. To indorse the experimental determinations of LIBS, a comparative study was carried out with the outcomes of atomic absorption spectroscopy (AAS). The results of LIBS and AAS were compared by the statistical treatment.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Solar-Driven Reduction of 1 atm CO 2 to Formate at 10% Energy-Conversion Efficiency by Use of a TiO 2 -Protected III-V Tandem Photoanode in Conjunction with a Bipolar Membrane and a Pd/C Cathode Electrocatalyst

A solar-driven CO 2 -reduction (CO 2 R) cell, made up of a tandem GaAs/InGaP/TiO 2 /Ni photoanode in 1.0 M KOH(aq) (pH=13.7) to facilitate the oxygen-evolution reaction (OER), a Pd/C nanoparticle-coated Ti mesh cathode in 2.8 M KHCO 3 (aq) (pH=8.0) to perform the CO 2 R reaction, and a bipolar membrane to allow for steady-state operation of the catholyte and anolyte at different bulk pH values, was built. At the operational current density of 8.5 mA cm -2 , in 2.8 M KHCO 3 (aq), the cathode exhibited <100 mV overpotential and >94% Faradaic efficiency for the reduction of 1 atm of CO 2 (g) to formate. The anode exhibited 320 ± 7 mV overpotential for the OER in 1.0 M KOH(aq), and the bipolar membrane exhibited ~480 mV voltage loss with minimal product crossover as well as >90% and >95% selectivity for protons and hydroxide ions, respectively. The solar-driven CO 2 R cell converted sunlight to fuels at an energy-conversion efficiency of ~10%.

30 DIRECT ENERGY CONVERSION↗

Verification of 2-D Detonation Shock Dynamics in conjunction with Los Alamos Lagrangian hydrocode

As the latest version of the fast-tube Detonation Shock Dynamics (DSD) solver is linked with the Los Alamos Lagrangian hydrocode, verification problems from a 2006 DSD report (LA-14277) have been duplicated with some of the verification criteria changed to more quantitative ones. The observed error convergence is as good as or better than reported in, quite possibly due to the careful treatment of floating point numbers to ensure that their precision level is maintained throughout the code. This report duplicates the three sample verification problems in LA-14277 using the Los Alamos ASC Lagrangian hydrocode (FLAG), official release of 3.2 Alpha6 with a few modifications. This version of FLAG is linked with the latest fast-tube Detonation Shock Dynamics (DSD) version beta 2 solver released in 2011 as part of the LanlDSD software product. New verification criteria are used for the arcwave problem where two specific locations are chosen for burn arrival time comparison. For this report FLAG's internal driver code prepares the distance function ({Psi}) and material ID fields from its hydro setup, instead of the stand-alone driver that is being utilized by the other LANL hydrocodes currently interfaced to LanlDSD. As it is implemented in version 3.2 Alpha6, the {Psi} and material ID fields and other parameters are passed from FLAG to the DSD solver directly, and the burn table is directly passed back to FLAG as part of the calling arguments. The burn-front arrival time 'exact' solutions, mentioned in the sequel for the rate-stick and 'arc-wave' problems, are computed using a pair of special-purpose Fortran codes provided by Aslam. In each case an ansatz for the form of the solution is made in which the radius from the detonator center point is used as the independent space coordinate. This leads to a simplified, problem-specific, 1D form of the governing equation. This equation is solved using 2nd-order spatial differencing and the forward Euler method on a very fine temporal and geometric mesh. The boundary conditions are handled exactly at the correct location, with second order accuracy. Care has been taken to ensure that this solution is fully converged.

36 MATERIALS SCIENCE↗

IMPACT Project: Integrated Modeling of Perturbations in Atmospheres for Conjunction Tracking - A New Orbital Prediction Model to Avoid Collisions in Space

We are developing a new physics-based satellite drag model to accurately predict satellite paths and to prevent collisions in space. Institutional Computing resources have been used to develop a data assimilative thermospheric density model and employ Direct Simulation Monte Carlo calculations of the satellite drag coefficient.

99 GENERAL AND MISCELLANEOUS↗

Novel Supercritical Carbon Dioxide Power Cycle Utilizing Pressured Oxy-combustion in Conjunction with Cryogenic Compression

The team of Southwest Research Institute ® (SwRI) and Thar Energy LLC (Thar) applied technology engineering and economic analysis to evaluate two advanced oxy-combustion power cycles, the Cryogenic Pressurized Oxy-combustion Cycle (CPOC), and the Supercritical Oxy-combustion Cycle. This assessment evaluated the performance and economic cost of the two proposed cycles with carbon capture and included a technology gap analysis of the proposed technologies to determine the technology readiness level of the cycle and the cycle components. The results of the engineering and economic analysis and the technology gap analysis were used to identify the next steps along the technology development roadmap for the selected cycle. The project objectives, as outlined in the FOA, were 90% CO 2 removal at no more than a 35% increase in cost of electricity (COE) as compared to a Supercritical Pulverized Coal Plant without CO 2 capture. The supercritical oxy-combustion power cycle with 99% carbon capture achieves a COE of $\$$121/MWe. This revised COE represents a 21% reduction in cost as compared to supercritical steam with 90% carbon capture ($\$$137/MWe). However, this represents a 49% increase in the COE over supercritical steam without carbon capture ($\$$80.95/MWe), exceeding the 35% target. The supercritical oxy-combustion cycle with 99% carbon capture achieved a 37.9% HHV plant efficiency (39.3% LHV plant efficiency), when coupling a supercritical oxy-combustion thermal loop to an indirect supercritical CO 2 (sCO 2 ) power block. In this configuration, the power block achieved 48% thermal efficiency for turbine inlet conditions of 650°C and 290 atm. Power block efficiencies near 60% are feasible with higher turbine inlet temperatures, however a design tradeoff to limit firing temperature to 650°C was made in order to use austenitic stainless steels for the high temperature pressure vessels and piping and to minimize the need for advanced turbomachinery features such as blade cooling. The overall technical readiness of the supercritical oxy-combustion cycle is TRL 2, Technology Concept, due to the maturity level of the supercritical oxy-combustor for solid fuels, and several critical supporting components, as identified in the Technical Gap Analysis. The supercritical oxycombustor for solid fuels operating at pressures near 100 atm is a unique component of the supercritical oxy-combustion cycle. In addition to the low TRL supercritical oxy-combustor, secondary systems were identified that would require adaptation for use with the supercritical oxycombustion cycle. These secondary systems include the high pressure pulverized coal feed, high temperature cyclone, removal of post-combustion particulates from the high pressure cyclone underflow stream, and micro-channel heat exchangers tolerant of particulate loading. Bench scale testing was utilized to measure coal combustion properties at elevated pressures in a CO 2 environment. This testing included coal slurry preparation, visualization of coal injection into a high pressure fluid, and modification of existing test equipment to facilitate the combustion properties testing. Additional bench scale testing evaluated the effectiveness of a rotary atomizer for injecting a coal-water slurry into a fluid with similar densities, as opposed to the typical application where the high density fluid is injected into a low density fluid. The swirl type supercritical oxy-combustor was developed from initial concept to an advanced design stage through numerical simulation using FLUENT and Chemkin to model the flow through the combustor and provide initial assessment of the coal combustion reactions in the flow path. This effort enabled the initial combustor mechanical layout, initial pressure vessel design, and the conceptual layout of a pilot scale test loop. A pilot scale demonstration of the supercritical oxy-combustion cycle is proposed as the next step in the technology development. This demonstration would advance the supercritical oxy-combustion cycle and the supercritical oxy-combustor from a current TRL of 2, Technology Concept, to TRL 6, Pilot Scale System Demonstrated in a Relevant Environment, and enable the evaluation and continued refinement of the supercritical oxy-combustor and critical secondary systems.

42 ENGINEERING↗

IMPACT Project Integrated Modeling of Perturbations in Atmospheres for Conjunction Tracking: A New Orbital Prediction Model to Avoid Collisions in Space [Slides]

We are developing a new physics-based satellite drag model to accurately predict satellite paths and to prevent collisions in space. Institutional Computing resources have been used to develop a data assimilative thermospheric density model. Resources have also been employed in Direct Simulation Monte Carlo calculations of the satellite drag coefficient. First results include the Ensemble Kalman Filter method used to estimate the coupling between solar drivers. Results also include thermospheric density changes and first self-consistent drag coefficients calculations using the physics based and assimilative thermosphere model.

58 GEOSCIENCES↗

A commentary on thallium radiochemistry in conjunction with OPEX23

Thallium radiochemistry was developed as a routine analytical capability at Los Alamos, dating from some of its earliest history after WWII. The first post-war compilation of radiochemical procedures published by the Radiochemistry Group J-11 is dated February 1953 as Los Alamos report LA-1566. The thallium radiochemistry procedure was authored by René J. Prestwood, and the details of the method as documented in 1953 are nearly identical to the thallium procedure contained in the most recent Collected Radiochemical and Geochemical Procedures (Fifth Edition) contained in Los Alamos report LA-1721 issued May 1990. René was a talented and well-respected member of the Radiochemistry Group. He first came to the lab in 1943 as an undergraduate student from UC Berkeley to join the Manhattan Project. After the war, René earned his PhD in Nuclear Chemistry with Art Wahl at Washington University in St. Louis. He then returned to Los Alamos as a technical staff member and retired in 1984. René passed away at the age of 92 on December 21, 2012.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗