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NASA NTRSDate not supplied

Performance Analysis and Data Processing for the Mars Sample Recovery Helicopter in the Jet Propulsion Laboratory 25-ft Space Simulator

On April 19, 2021, Ingenuity became the first helicopter to fly on Mars at Jezero Crater, completing a total of 72 flights by the end of its mission. The success of Ingenuity resulted in various research efforts to further explore Mars via vertical flight, including two optimized Ingenuity-sized helicopters proposed to retrieve samples for the 2028 Mars Sample Return mission. To aid in the design process for the two proposed Sample Retrieval Helicopters, both heritage and optimized, increased diameter rotors were tested at the NASA Jet Propulsion Laboratory in the 25-ft Space Simulator. Three test campaigns were performed using the Ingenuity rotors and optimized Sample Retrieval Helicopter (SRH) rotors for several rotor speeds, densities, configurations, and collectives to identify performance limitations. These three test campaigns included the Ingenuity Engineering Design Model 1 (EDM-1) with and without a cruciform box, Transonic Rotor Test (TRT) rig, and SRH Dual Rotor Test (DRT). Experimental setup, test matrix, data processing, data quality, and performance results for EDM-1, TRT, and DRT campaigns are presented and discussed. Experimental results from the test campaigns will aid in future experimental methods and validation efforts for planetary rotorcraft exploration.

Data Processing↗
DOE OSTI2019

Real time time-dependent density functional theory using higher order finite-element methods

We present a computationally efficient approach to solve the time-dependent Kohn-Sham equations in real time using higher order finite-element spatial discretization, applicable to both pseudopotential and all-electron calculations. To this end, we develop an a priori mesh adaption technique, based on the semidiscrete (discrete in space but continuous in time) error estimate on the time-dependent Kohn-Sham orbitals, to construct an efficient finite-element discretization. Subsequently, we obtain the full-discrete error estimate to guide our choice of the time step. We employ spectral finite elements along with special reduced order quadrature to render the overlap matrix diagonal, thereby simplifying the inversion of the overlap matrix that features in the evaluation of the discrete time-evolution operator. We use the second-order Magnus operator as the time-evolution operator, wherein the action of the discrete Magnus operator, expressed as exponential of a matrix, on the Kohn-Sham orbitals is obtained efficiently through an adaptive Lanczos iteration. We observe close to optimal rates of convergence of the dipole moment with respect to spatial and temporal discretization, for both pseudopotential and all-electron calculations. We demonstrate a staggering 100-fold reduction in the computational time afforded by higher order finite elements over linear finite elements, for both pseudopotential and all-electron calculations. Further, for similar level of accuracy, we obtain significant computational savings by our approach as compared to state-of-the-art finite-difference methods. Here, we also demonstrate the competence of higher order finite elements for all-electron benchmark systems. Lastly, we observe good parallel scalability of the proposed method on many hundreds of processors.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A High-Throughput Method to Define Additive Manufacturing Process Parameters: Application to Haynes 282

This paper demonstrates how an analytical and experimental method can be used to rapidly define the 45 additive manufacturing settings for a new alloy where the process parameters were previously unknown. A nickel-based superalloy, Haynes 282, was chosen for the analysis. An experimental matrix of focused processing parameters was predicted with a dimensionless number and 100 samples were printed using the Selective Laser Melting technique. High-throughput measurements validated the predicted process conditions needed to achieve desired density and hardness. The whole process was completed in 16 hours. The new technique was confirmed with analytical processing maps adopted by the metal additive manufacturing community. With the predicted set of process parameters, microstructural characterizations and tensile testing were used to confirm the predictions. The resultant as-fabricated microstructures have refined length scales of both microsegregation and secondary phase distributions. As a result, the mechanical properties were comparable within the predicted processing window and exhibited high strength and high ductility.

Laser Material Processing↗
DOE OSTI2021

Stable Solid Electrolyte Interphase Layer Formed by Electrochemical Pretreatment of Gel Polymer Coating on Li Metal Anode for Lithium–Oxygen Batteries

Lithium (Li)-oxygen (O2) batteries (LOBs) exhibit the highest theoretical specific energy density among candidates of the next-generation energy storage systems, but the instability of Li metal anode (LMA), air electrode, and electrolyte largely limit the practical energy density of these batteries. Herein, we report an effective method to protect LMA against side reactions between LMA and crossover contaminants such as highly reactive oxygen moieties. A solid electrolyte interphase (SEI) layer rich in inorganic components was formed on a LMA coated with polyethylene oxide thin-film through an in-situ electrochemical pre-charging step under oxygen atmosphere. This uniformly distributed stiff SEI layer interacted with flexible polymer matrix and formed a submicron-sized gel-like polymer layer. This polymer supported SEI layer leads to much longer cycle life (130 vs. 65 cycles) as compared to those of pristine cell under the same testing conditions (1.0 mAh cm-2 at 0.2 mA cm-2 in the voltage range of 2 to 5 V without any catalysts). It is also very effective during low voltage (2 to 4.5 V) cycling with a redox mediator (0.1 and 0.15M (2,2,6,6-tetramethylpiperidin-1-yl) oxidanyl). Therefore, this approach can be used to stabilize LMA/electrolytes interphase and improve the cycle life of rechargeable LOBs.

lithium-oxygen batteries, lithium metal anodes, ar↗
DOE OSTI2022

Microstructural and physicochemical origins of electroless copper deposition on graphite enhanced by acid pretreatment

We report Acid treatment is the most widely used surface modification method for enhancing the electroless metal deposition (EMD) on carbon reinforcement materials (CRMs) for metal matrix nanocomposites. However, specific microstructural and physicochemical origins of the enhanced EMD on carbon surfaces by acid treatments have been rarely studied. Here, we investigated the effects of the nitric acid treatment on graphite, a prototypical combination of acid treatment and CRM, on the fidelity of Cu EMD and their structural and chemical origins. Complementary materials characterizations and density functional theory calculations revealed the acid-induced formation of broken C–C/C=C graphitic bonds and resulting surface micropores on graphite; this enabled a uniform dispersion of catalytic Sn/Pd nanoparticles during pre-EMD sensitization/activation processes via spontaneous binding of Sn and Pd ions and, consequently, a much more uniform Cu layer EMD compared to the untreated graphite. We proposed a general mechanism illustrating how the acid-induced microstructural and chemical modifications of carbon surface affected the spatial uniformity of catalytic metal reduction during EMD and, finally, the quality of deposited metal layer. The results clearly reveal the origins of the enhanced EMD on carbon materials by acid treatments, providing guidelines for optimizing EMD on general CRMs for high-performance metal matrix nanocomposites.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Classical dynamics of the antiferromagnetic Heisenberg spin ladder

We employ a classical limit grounded in SU(4) coherent states to investigate the temperature-dependent dynamical spin structure factor of the S = 1/2 ladder consisting of weakly coupled dimers. By comparing the outcomes of this classical approximation with density matrix renormalization group and exact diagonalization calculations in finite size ladders, we demonstrate that the classical dynamics offers an accurate approximation across the entire temperature range when the interdimer coupling is weak and a good approximation in the high temperature regime even when the interdimer coupling is strong. This agreement is achieved after appropriately rescaling the temperature axis and renormalizing expectation values to satisfy a quantum sum rule. Here, we anticipate the method will be particularly effective when applied to 2D and 3D lattices composed of weakly-coupled dimers, situations that remain challenging for alternative numerical methods.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Global quark spin correlations in relativistic heavy ion collisions

The observation of the vector meson’s global spin alignment by the STAR Collaboration reveals that strong spin correlations may exist for quarks and antiquarks in relativistic heavy-ion collisions in the normal direction of the reaction plane. We propose a systematic method to describe such correlations in the quark matter. We classify them as local and long range quark spin correlations in the system. We show in particular that the effective quark spin correlations contain the genuine spin correlations originated directly from the dynamical process as well as those induced by averaging over other degrees of freedom. We also show that such correlations can be studied by measuring the vector meson’s spin density matrix and hyperon-hyperon and hyperon-anti-hyperon spin correlations. We present the relationships between these measurable quantities and spin correlations of quarks and antiquarks. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1989

Kaon-nucleus scattering

Two kinds of number density distributions of the nucleus, harmonic well and Woods-Saxon models, are used with the t-matrix that is taken from the scattering experiments to find a simple optical potential. The parameterized two body inputs, which are kaon-nucleon total cross sections, elastic slope parameters, and the ratio of the real to imaginary part of the forward elastic scattering amplitude, are shown. The eikonal approximation was chosen as the solution method to estimate the total and absorptive cross sections for the kaon-nucleus scattering.

Hong, Byungsik↗
DOE OSTI2017

Evaluation of Rapid for a UNF cask benchmark problem

To ensure criticality safety and maintain a high level of security of Used Nuclear Fuel (UNF), it is necessary to perform detailed Particle Transport simulations. The commonly used technique is the 3-D, continuous energy Monte Carlo method that is time-consuming and, for eigenvalue calculations, may have difficulties with the source convergence. Wenner and Haghighat and Dufek demonstrated that in criticality problems with high dominance ratio and/or under-sampling possibilities, the fission matrix (FM) methodology should be used in order to be able to obtain unbiased solution. The RAPID (Real-time Analysis for Particle transport and In-situ Detection) code system is based on the Multi-stage Response-function Transport (MRT) methodology, and uses the FM formulation to determine eigenvalue, subcritical multiplication and fission density distribution of nuclear systems. This paper uses a benchmark problem similar to the GBC-32 Cask to evaluate the accuracy and performance of RAPID against the results of a reference MCNP solution. We performed a detailed sensitivity analysis on a single-assembly model in order to determine the MCNP eigenvalue parameters necessary to obtain a reliable reference solution. These results provided a guide for the selection of an appropriate set of parameters for the eigenvalue calculation for the whole cask. The paper is organized as follows: initially, the RAPID code system is briefly discussed; then, the benchmark problem is introduced. The methodology used to analyze results is proposed and some of the results of different cases are analyzed to identify the best set of eigenvalue parameters for a reference MCNP calculation. The selected case is then compared with the RAPID calculation for both a single assembly and a full cask model. In the end some conclusions and future work perspectives are drawn.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2021

Solving puzzles in deformed JT gravity: phase transitions and non-perturbative effects

Recent work has shown that certain deformations of the scalar potential in Jackiw-Teitelboim gravity can be written as double-scaled matrix models. However, some of the deformations exhibit an apparent breakdown of unitarity in the form of a negative spectral density at disc order. We show here that the source of the problem is the presence of a multi-valued solution of the leading order matrix model string equation. While for a class of deformations we fix the problem by identifying a first order phase transition, for others we show that the theory is both perturbatively and non-perturbatively inconsistent. Aspects of the phase structure of the deformations are mapped out, using methods known to supply a non-perturbative definition of undeformed JT gravity. Some features are in qualitative agreement with a semi-classical analysis of the phase structure of two-dimensional black holes in these deformed theories.

2D gravity↗
DOE OSTI2021

DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with various density functional theory packages

We report Dynamical Mean Field Theory (DMFT) is a successful method to compute the electronic structure of strongly correlated materials, especially when it is combined with density functional theory (DFT). Here, we present an open-source computational package (and a library) combining DMFT with various DFT codes interfaced through the Wannier90 package. The correlated subspace is expanded as a linear combination of Wannier functions introduced in the DMFT approach as local orbitals. In particular, we provide a library mode for computing the DMFT density matrix. This library can be linked and then internally called from any DFT package, assuming that a set of localized orbitals can be generated in the correlated subspace. The existence of this library allows developers of other DFT codes to interface with our package and achieve the charge-self-consistency within DFT+DMFT loops. To test and check our implementation, we computed the density of states and the band structure of well-known solid-state correlated materials, namely LaNiO, SrVO, and NiO. The obtained results are compared to those obtained from other DFT+DMFT implementations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2012

In situ formation of pyridyl-functionalized poly(3-hexylthiophene)s via quenching of the Grignard metathesis polymerization: Toward ligands for semiconductor quantum dots

The synthesis of well-defined, end-functional poly(3-hexylthiophene)s (P3HTs) by in situ quenching of the Grignard metathesis (GRIM) polymerization is complicated by the extreme tendency to favor difunctional products in all but a few cases. A facile one-pot method for preparing 2-pyridyl and 3-pyridyl P3HTs with high abundance of monofunctional products is established via an examination of the kinetics of the end-functionalization quenching reaction with lithium chloride complexes of 2- and 3-pyridyl Grignard reagents. Density functional theory calculations guide the selection of pyridine as the end group, which provides the capacity to ligate cadmium selenide (CdSe) nanocrystals and arrests aggregation upon thermal annealing when dispersed in a P3HT matrix. The relative abundances of various end-functional products, as ascertained by high-resolution matrix assisted laser desorption ionization time-of-flight mass spectrometry, can be altered through the use of 1-pentene as an additive: GRIM polymerizations quenched with 3-pyridyl and 2-pyridyl Grignard reagents show 5% and 18% abundances of difunctional, pyridyl-capped P3HTs, respectively, when 1-pentene is present at 1000:1 relative to the nickel catalyst. This represents a significant improvement compared to quenching with aryl Grignard reagents, where difunctional products predominate. Furthermore, the ability to manipulate end group compositions coupled with the propensity of pyridyl-functionalized P3HTs to ligate semiconductor quantum dots (SQDs) opens new possibilities for tuning the morphology of conjugated polymer/SQD blends.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Subspace recursive Fermi-operator expansion strategies for large-scale DFT eigenvalue problems on HPC architectures

Quantum mechanical calculations for material modeling using Kohn–Sham density functional theory (DFT) involve the solution of a nonlinear eigenvalue problem for N smallest eigenvector-eigenvalue pairs, with N proportional to the number of electrons in the material system. Here, these calculations are computationally demanding and have asymptotic cubic scaling complexity with the number of electrons. Large-scale matrix eigenvalue problems arising from the discretization of the Kohn–Sham DFT equations employing a systematically convergent basis traditionally rely on iterative orthogonal projection methods, which are shown to be computationally efficient and scalable on massively parallel computing architectures. However, as the size of the material system increases, these methods are known to incur dominant computational costs through the Rayleigh–Ritz projection step of the discretized Kohn–Sham Hamiltonian matrix and the subsequent subspace diagonalization of the projected matrix. This work explores the potential of polynomial expansion approaches based on recursive Fermi-operator expansion as an alternative to the subspace diagonalization of the projected Hamiltonian matrix to reduce the computational cost. Subsequently, we perform a detailed comparison of various recursive polynomial expansion approaches to the traditional approach of explicit diagonalization on both multi-node central processing unit and graphics processing unit architectures and assess their relative performance in terms of accuracy, computational efficiency, scaling behavior, and energy efficiency.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Symmetry-conserving purification of quantum states within the density matrix renormalization group

The density matrix renormalization group (DMRG) algorithm was originally designed to efficiently compute the zero-temperature or ground-state properties of one-dimensional strongly correlated quantum systems. The development of the algorithm at finite temperature has been a topic of much interest, because of the usefulness of thermodynamics quantities in understanding the physics of condensed matter systems, and because of the increased complexity associated with efficiently computing temperature-dependent properties. The ancilla method is a DMRG technique that enables the computation of these thermodynamic quantities. In this paper, we review the ancilla method, and improve its performance by working on reduced Hilbert spaces and using canonical approaches. Furthermore we explore its applicability beyond spins systems to t-J and Hubbard models.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS2007

Sequestration of Single-Walled Carbon Nanotubes in a Polymer

Sequestration of single-walled carbon nanotubes (SWCNs) in a suitably chosen polymer is under investigation as a means of promoting the dissolution of the nanotubes into epoxies. The purpose of this investigation is to make it possible to utilize SWCNs as the reinforcing fibers in strong, lightweight epoxy-matrix/carbon-fiber composite materials. SWCNs are especially attractive for use as reinforcing fibers because of their stiffness and strength-to-weight ratio: Their Young s modulus has been calculated to be 1.2 TPa, their strength has been calculated to be as much as 100 times that of steel, and their mass density is only one-sixth that of steel. Bare SWCNs cannot be incorporated directly into composite materials of the types envisioned because they are not soluble in epoxies. Heretofore, SWCNS have been rendered soluble by chemically attaching various molecular chains to them, but such chemical attachments compromise their structural integrity. In the method now under investigation, carbon nanotubes are sequestered in molecules of poly(m-phenylenevinylene-co-2,5-dioctyloxy-p-phenylenevinylene) [PmPV]. The strength of the carbon nanotubes is preserved because they are not chemically bonded to the PmPV. This method exploits the tendency of PmPV molecules to wrap themselves around carbon nanotubes: the wrapping occurs partly because there exists a favorable interface between the conjugated face of a nanotube and the conjugated backbone of the polymer and partly because of the helical molecular structure of PmPV. The constituents attached to the polymer backbones (the side chains) render the PmPV-wrapped carbon nanotubes PmPV soluble in organic materials that, in turn, could be used to suspend the carbon nanotubes in epoxy precursors. At present, this method is being optimized: The side chains on the currently available form of PmPV are very nonpolar and unable to react with the epoxy resins and/or hardeners; as a consequence, SWCN/PmPV composites have been observed to precipitate out of epoxies while the epoxies were being cured. If the side chains of the PmPV molecules were functionalized to make them capable of reacting with the epoxy matrices, it might be possible to make progress toward practical applications. By bonding the side chains of the PmPV molecules to an epoxy matrix, one would form an PmPV conduit between the epoxy matrix and the carbon nanotubes sequestered in the PmPV. This conduit would transfer stresses from the epoxy matrix to the nanotubes. This proposed load-transfer mode is similar to that of the current practice in which silane groups are chemically bonded to both the epoxy matrices and the fibers (often glass fibers) in epoxymatrix/fiber composites.

Bley, Richard A.↗
DOE OSTI2016

Preparation of fine powdered composite for latent heat storage

Application of latent heat storage building envelope systems using phase-change materials represents an attractive method of storing thermal energy and has the advantages of high-energy storage density and the isothermal nature of the storage process. This study deals with a preparation of a new type of powdered phase change composite material for thermal energy storage. The idea of a composite is based upon the impregnation of a natural silicate material by a reasonably priced commercially produced pure phase change material and forming the homogenous composite powdered structure. For the preparation of the composite, vacuum impregnation method is used. The particle size distribution accessed by the laser diffraction apparatus proves that incorporation of the organic phase change material into the structure of inorganic siliceous pozzolana does not lead to the clustering of the particles. The compatibility of the prepared composite is characterized by the Fourier transformation infrared analysis (FTIR). Performed DSC analysis shows potential of the developed composite for thermal energy storage that can be easily incorporated into the cement-based matrix of building materials. Based on the obtained results, application of the developed phase change composite can be considered with a great promise.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Ab initio study on fcc Pr with correlation matrix renormalization theory

Here, we studied fcc praseodymium (Pr) with the ab initio correlation matrix renormalization theory (CMRT) explicitly calculating the Coulomb interactions among basis orbitals and without using any adjustable parameters to work for strongly correlated electron systems. We calculated its total energy in a paramagnetic ground state and studied the role of the correlated 4f electrons in the system. Good agreement was obtained between CMRT and experiments in the pressure volume dependence of the fcc phase. We also compared the CMRT results against other theoretical methods including local density approximation + dynamical mean-field theory and showed consistent results among them. Moreover, we found the normalized local charge fluctuation of the 4f electrons as the function of volume exhibits a clear slope change at the volume collapse region, indicating a switch in their correlation nature there.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Simple and Robust Carrier-Based PWM Technique for Single-Stage Three-phase Rectifier Indirect Matrix Converter

Indirect matrix converters (IMC) can offer high efficiency, high power density, and bidirectional power flow capability with a single-stage three-to single-phase AC-AC power conversion integrating a conventional three-phase active rectifier with a primary side full-bridge inverter of a dual active bridge converter. However, the IMCs generally require space vector modulation techniques, leading to complex sectors and dwell times calculations. A practical implementation of the modulation methods with a commonly used digital signal processor becomes even more challenging when considering power factor correction, harmonics reduction, and deadtime between sector transitions. This paper proposes a simple and robust carrier-based pulse width modulation (PWM) technique determined through a voltage-source inverter (VSI) to current-source inverter (CSI) to IMC conversion. This translation enables the adoption of all conventional VSI control methods with active and reactive power control in the IMCs through simple carrier and reference waveform comparison. The VSI vectors are first one-on-one matched with CSI vectors and translated to IMC modulation signals without calculating sectors and dwell times. Nine different carrier waveforms are proposed, and the converter performance is analyzed. Grid current THD and efficiency are estimated for each modulation method. The symmetric A and B methods had the lowest THD of the grid current, 2.80%, and the efficiency remained at approximately 98.3%, making it the most suitable carrier-based method proposed in this paper. The space vector PWM (SVPWM) modulation method was implemented to the DSP and generated the expected twelve gate signals.

Benson, Mikayla↗