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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Tuning the melting point of selected ionic liquids through adjustment of the cation’s dipole moment.

In prior research with thermally robust salts [Cassity et al., PCCP, 2017, 19, 31560] it was noted that an increase in the dipole moment of the cation generally led to a decrease in the melting point. Molecular dynamics simulations of the liquid state revealed that an increased dipole moment reduces cation-cation repulsions through dipole-dipole alignment. This was believed to reduce the liquid phase enthalpy, which would tend to lower the melting point of the IL. Here, we also test this principle by replacing hydrogen atoms with fluorine atoms at selected positions within the cation. This allows us to alter the electrostatics of the cation without substantially affecting the sterics. Furthermore, the strength of the dipole moment can be controlled by choosing different positions within the cation for replacement. We studied variants of four different parent cations paired with bistriflimide and determined their melting points, and enthalpies and entropies of fusion through DSC experiments. The decreases in the melting point were determined to be enthalpically driven. We found that the dipole moment of the cation, as determined by quantum chemical calculations, is inversely correlated with the melting point of the given compound. Molecular dynamics simulations of the crystalline and solid states of two isomers showed differences in their enthalpies of fusion that closely matched those seen experimentally. Moreover, this reduction in the enthalpy of fusion was determined to be caused by an increase in the enthalpy of the crystalline state. We provide evidence that dipole-dipole interactions between cations leads to the formation of cationic domains in the crystalline state. These cationic associations partially block favourable cation–anion interactions, which are recovered upon melting. If, however, the dipole- dipole interactions between cations is too strong they have a tendency to form glasses. This study provides a design rule for lowering the melting point of structurally similar ILs by altering their dipole moment.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
NASA NTRS2015

Connections Between the TTL and Sea Surface Temperatures: Interannual Variability and Trends

Comprehensive chemistry climate models and satellite data are used to investigate the forcing of variability in the tropical lower stratosphere and upper troposphere. As this region is the origination region for air parcels which enter the stratosphere, it is important to understand variability in this region on timescales ranging from the seasonal to decadal. The warming trend in the tropical upper troposphere over the past 30 years is strongest near the Indo Pacific warm pool, while the warming trend in the western and central Pacific is much weaker. In the lower stratosphere, these trends are reversed: the historical cooling trend is strongest over the Indo Pacific warm pool and is weakest in the western and central Pacific. These zonal variations are stronger than the zonal mean response in boreal winter. Targeted experiments with a chemistry climate model are used to demonstrate that sea surface temperature trends are driving the zonal asymmetry in upper tropospheric and lower stratospheric tropical temperature trends. The anomalous circulation set up by the changing SSTs has led to zonal structure in the ozone and water vapor trends near the tropopause, and subsequently to less water vapor entering the stratosphere. Projected future sea surface temperatures appear to drive a temperature and water vapor response whose zonal structure is similar to the historical response. In the lower stratosphere, the changes in water vapor and temperature due to projected future sea surface temperatures is of similar strength to, though slightly weaker than, that due directly to projected future CO2, ozone, and methane. Finally, targeted experiments with a chemistry climate model are used to demonstrate that seasonality and the location of the peak warming of sea surface temperatures dictate the response of stratospheric water vapor to El Nino. In spring, El Nino events in which sea surface temperature anomalies peak in the eastern Pacific lead to a warming at the tropopause above the warm pool region, and subsequently to more stratospheric water vapor (consistent with previous work). However, in fall and in early winter, and also during El Nino events in which the sea surface temperature anomaly is found mainly in the central Pacific, the response is qualitatively different: temperature changes in the warm pool region are nonuniform and less water vapor enters the stratosphere. The difference in water vapor in the lower stratosphere between the two variants of El Nino approaches 0.3 ppmv, while the difference between the winter and spring responses exceeds 0.5 ppmv.

Tropical Tropopause Layer↗
DOE OSTI2021

Structural analysis of the PTEN:P-Rex2 signaling complex reveals how cancer-associated mutations coordinate to hyperactivate Rac1

The dual-specificity phosphatase PTEN functions as a tumor suppressor by hydrolyzing PI(3,4,5)P 3 to PI(4,5)P 2 to inhibit PI3K-AKT signaling and cellular proliferation. P-Rex2 is a guanine nucleotide exchange factor for Rho GTPases and can be activated by Gβγ subunits downstream of G protein–coupled receptor signaling and by PI(3,4,5)P 3 downstream of receptor tyrosine kinases. The PTEN:P-Rex2 complex is a commonly mutated signaling node in metastatic cancer. Assembly of the PTEN:P-Rex2 complex inhibits the activity of both proteins, and its dysregulation can drive PI3K-AKT signaling and cellular proliferation. Here, using cross-linking mass spectrometry and functional studies, we gained mechanistic insights into PTEN:P-Rex2 complex assembly and coinhibition. We found that PTEN was anchored to P-Rex2 by interactions between the PDZ-interacting motif in the PTEN C-terminal tail and the second PDZ domain of P-Rex2. This interaction bridged PTEN across the P-Rex2 surface, preventing PI(3,4,5)P 3 hydrolysis. Conversely, PTEN both allosterically promoted an autoinhibited conformation of P-Rex2 and blocked its binding to Gβγ. In addition, we observed that the PTEN-deactivating mutations and P-Rex2 truncations combined to drive Rac1 activation to a greater extent than did either single variant alone. These insights enabled us to propose a class of gain-of-function, cancer-associated mutations within the PTEN:P-Rex2 interface that uncouple PTEN from the inhibition of Rac1 signaling.

D’Andrea, Laura↗
DOE OSTI2024

A Simulated Evaluation of Powder Flowability Through a Partially Obstructed Consumable in Blown Powder Directed Energy Deposition Systems

Abstract In the interest of continued industrialization of metal additive manufacturing in modern production environments, cost is often referenced as a primary deterrent to new adopters. Conventional economic models for additive systems, processes, and supply chains often focus on specific process applications with little generalizability, or they neglect significant costs associated with production such as machine maintenance and consumable part replacement. Compounding the latter issue are substantial knowledge gaps in consumable part wear characterization for additive and other convergent manufacturing systems. In coaxial blown powder directed energy deposition systems, gas atomized metal powder is wasted during material deposition at a rate that is partly dependent on present wear phenomena in a consumable nozzle housed in the cladding head assembly. The price and lead time required to replace the nozzle incentivizes its reuse even when visibly worn. Often this initiates a process quality decline in the form of underbuilt geometry and internal defects due to losses in powder catchment efficiency. While depositing H13 steel using a hybrid manufacturing machine tool equipped with such a deposition system, a unique partial clog with a bridge-like structure formed at the consumable nozzle exit when supporting argon gas flows failed mid-process. To further understand coaxial multi-phase powder flow in the event of support gas failure, a computational fluid dynamics simulation is tailored to relevant process parameters, H13 powder material profile, and machine operator observations collected after the incident. The resulting differences in powder flow compared to control gas flow parameters is presented and discussed. The powder flowability and performance of the clogged nozzle is then assessed by using an optical profilometer to extract the profile of the clog and recreate the clog geometry within the simulation environment. In past work this simulation has been experimentally validated for a 316L steel powder material profile and used specifically for analyzing powder stream geometry and catchment efficiency. After the initial powder flow characterization, the clog is removed, and the nozzle is reprofiled. After removing the obstructing clog, the newly unobstructed nozzle geometry, the original off the shelf nozzle geometry, and additional nozzle profiles exploring different consumable refurbishment strategies are reevaluated in the simulation. Powder catchment efficiency for all variant nozzle geometries and relevant flow variables are compared and discussed, along with potential mitigation strategies for optimizing powder flowability with worn consumables. This work expands on the known morphology of blown powder obstructions and wear defects present in consumable coaxial nozzles while discussing pragmatic simulation driven responses to unanticipated subsystem failure in hybrid manufacturing machining platforms.

DeWitte, Lisa↗
DOE OSTI2021

Neutralizing Antibodies to SARS-CoV-2 Selected from a Human Antibody Library Constructed Decades Ago

Combinatorial antibody libraries not only effectively reduce antibody discovery to a numbers game, but enable documentation of the history of antibody responses in an individual. The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) pandemic has prompted a wider application of this technology to meet the public health challenge of pandemic threats in the modern era. Herein, a combinatorial human antibody library constructed 20 years before the coronavirus disease 2019 (COVID-19) pandemic is used to discover three highly potent antibodies that selectively bind SARS-CoV-2 spike protein and neutralize authentic SARS-CoV-2 virus. Compared to neutralizing antibodies from COVID-19 patients with generally low somatic hypermutation (SHM), these three antibodies contain over 13–22 SHMs, many of which are involved in specific interactions in their crystal structures with SARS-CoV-2 spike receptor binding domain. The identification of these somatically mutated antibodies in a pre-pandemic library raises intriguing questions about the origin and evolution of these antibodies with respect to their reactivity with SARS-CoV-2.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Overview of Diverse Methyl/Alkyl-Coenzyme M Reductases and Considerations for Their Potential Heterologous Expression

Methyl-coenzyme M reductase (MCR) is an archaeal enzyme that catalyzes the final step of methanogenesis and the first step in the anaerobic oxidation of methane, the energy metabolisms of methanogens and anaerobic methanotrophs (ANME), respectively. Variants of MCR, known as alkyl-coenzyme M reductases, are involved in the anaerobic oxidation of short-chain alkanes including ethane, propane, and butane as well as the catabolism of long-chain alkanes from oil reservoirs. MCR is a dimer of heterotrimers (encoded by mcrABG) and requires the nickel-containing tetrapyrrole prosthetic group known as coenzyme F430. MCR houses a series of unusual post-translational modifications within its active site whose identities vary depending on the organism and whose functions remain unclear. Methanogenic MCRs are encoded in a highly conserved mcrBDCGA gene cluster, which encodes two accessory proteins, McrD and McrC, that are believed to be involved in the assembly and activation of MCR, respectively. The requirement of a unique and complex coenzyme, various unusual post-translational modifications, and many remaining questions surrounding assembly and activation of MCR largely limit in vitro experiments to native enzymes with recombinant methods only recently appearing. Production of MCRs in a heterologous host is an important step toward developing optimized biocatalytic systems for methane production as well as for bioconversion of methane and other alkanes into value-added compounds. This review will first summarize MCR catalysis and structure, followed by a discussion of advances and challenges related to the production of diverse MCRs in a heterologous host.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Community Structure of Arbuscular Mycorrhizal Fungi in Soils of Switchgrass Harvested for Bioenergy

We assessed the different species of beneficial fungi living in agricultural fields of switchgrass, a large grass grown for biofuels, using high-resolution DNA sequencing. Contrary to our expectations, the fungi were not greatly affected by fertilization. However, we found a positive relationship between plant productivity and the number of families of beneficial fungi at one site. Furthermore, we sequenced many species that could not be identified with existing reference databases. One group of fungi was highlighted in an earlier study for being widely distributed but of unknown taxonomy. We discovered that this group belonged to a family called Pervetustaceae , which may benefit switchgrass in stressful environments. To produce higher-yielding switchgrass in a more sustainable manner, it could help to study these undescribed fungi and the ways in which they may contribute to greater switchgrass yield in the absence of fertilization.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2016

Development of a Perfectly Matched Layer Technique for a Discontinuous-Galerkin Spectral-Element Method

The numerical simulation of many aerodynamic non-periodic flows of practical interest involves discretized computational domains that often must be artificially truncated. Appropriate boundary conditions are required at these truncated domain boundaries, and ideally, these boundary conditions should be perfectly "absorbing" or "nonreflecting" so that they do not contaminate the flow field in the interior of the domain. The proper specification of these boundaries is critical to the stability, accuracy, convergence, and quality of the numerical solution, and has been the topic of considerable research. The need for accurate boundary specification has been underscored in recent years with efforts to apply higher-fidelity methods (DNS, LES) in conjunction with high-order low-dissipation numerical schemes to realistic flow configurations. One of the most popular choices for specifying these boundaries is the characteristics-based boundary condition where the linearized flow field at the boundaries are decomposed into characteristic waves using either one-dimensional Riemann or other multi-dimensional Riemann approximations. The values of incoming characteristics are then suitably modified. The incoming characteristics are specified at the in flow boundaries, and at the out flow boundaries the variation of the incoming characteristic is zeroed out to ensure no reflection. This, however, makes the problem ill-posed requiring the use of an ad-hoc parameter to allow small reflections that make the solution stable. Generally speaking, such boundary conditions work reasonably well when the characteristic flow direction is normal to the boundary, but reflects spurious energy otherwise. An alternative to the characteristic-based boundary condition is to add additional "buffer" regions to the main computational domain near the artificial boundaries, and solve a different set of equations in the buffer region in order to minimize acoustic reflections. One approach that has been used involves modeling the pressure fluctuations as acoustic waves propagating in the far-field relative to a single noise-source inside the buffer region. This approach treats vorticity-induced pressure fluctuations the same as acoustic waves. Another popular approach, often referred to as the "sponge layer," attempts to dampen the flow perturbations by introducing artificial dissipation in the buffer region. Although the artificial dissipation removes all perturbations inside the sponge layer, incoming waves are still reflected from the interface boundary between the computational domain and the sponge layer. The effect of these refkections can be somewhat mitigated by appropriately selecting the artificial dissipation strength and the extent of the sponge layer. One of the most promising variants on the buffer region approach is the Perfectly Matched Layer (PML) technique. The PML technique mitigates spurious reflections from boundaries and interfaces by dampening the perturbation modes inside the buffer region such that their eigenfunctions remain unchanged. The technique was first developed by Berenger for application to problems involving electromagnetic wave propagation. It was later extended to the linearized Euler, Euler and Navier-Stokes equations by Hu and his coauthors. The PML technique ensures the no-reflection property for all waves, irrespective of incidence angle, wavelength, and propagation direction. Although the technique requires the solution of a set of auxiliary equations, the computational overhead is easily justified since it allows smaller domain sizes and can provide better accuracy, stability, and convergence of the numerical solution. In this paper, the PML technique is developed in the context of a high-order spectral-element Discontinuous Galerkin (DG) method. The technique is compared to other approaches to treating the in flow and out flow boundary, such as those based on using characteristic boundary conditions and sponge layers. The superiority of the current PML technique over other approaches is demonstrated for a range of test cases, viz., acoustic pulse propagation, convective vortex, shear layer flow, and low-pressure turbine cascade flow. The paper is structured as follows. We first derive the PML equations from the non{linear Euler equations. A short description of the higher-order DG method used is then described. Preliminary results for the four test cases considered are then presented and discussed. Details regarding current work that will be included in the final paper are also provided.

Spectral↗
NASA NTRS2007

Aligning Optical Fibers by Means of Actuated MEMS Wedges

Microelectromechanical systems (MEMS) of a proposed type would be designed and fabricated to effect lateral and vertical alignment of optical fibers with respect to optical, electro-optical, optoelectronic, and/or photonic devices on integrated circuit chips and similar monolithic device structures. A MEMS device of this type would consist of a pair of oppositely sloped alignment wedges attached to linear actuators that would translate the wedges in the plane of a substrate, causing an optical fiber in contact with the sloping wedge surfaces to undergo various displacements parallel and perpendicular to the plane. In making it possible to accurately align optical fibers individually during the packaging stages of fabrication of the affected devices, this MEMS device would also make it possible to relax tolerances in other stages of fabrication, thereby potentially reducing costs and increasing yields. In a typical system according to the proposal (see Figure 1), one or more pair(s) of alignment wedges would be positioned to create a V groove in which an optical fiber would rest. The fiber would be clamped at a suitable distance from the wedges to create a cantilever with a slight bend to push the free end of the fiber gently to the bottom of the V groove. The wedges would be translated in the substrate plane by amounts Dx1 and Dx2, respectively, which would be chosen to move the fiber parallel to the plane by a desired amount Dx and perpendicular to the plane by a desired amount Dy. The actuators used to translate the wedges could be variants of electrostatic or thermal actuators that are common in MEMS.

Morgan, Brian↗
NASA NTRSDate not supplied

High-Altitude ADS-B/GPS LPV Flight Tests on a NASA ER-2 Research Airplane

The research presented in this paper describes the conceptual design of a system architecture that integrates Automatic Dependent Surveillance-Broadcast (ADS-B) and Global Positioning System (GPS) Localizer Performance Vertical (LPV) guidance technology onto a unique high-altitude research airplane: a United States Air Force (USAF) / Lockheed Martin (Bethesda, Maryland) Aeronautics U-2S airplane. The design features modern display capabilities to provide air-to-air surveillance and precision navigation, to adhere to Federal Aviation Administration (FAA) certification standards for operations in upper Class E airspace. The National Aeronautics and Space Administration (NASA) variant of the U-2S, now called the Earth Resources (ER-2) airplane, remains unrivaled in the art of sustained high-altitude flight for scientific expeditions. Capable of routinely cruising above flight level (FL) 650 that had been considered, at inception, the domain of only the most elite experimental research aircraft types. Nicknamed the Dragon Lady, this U-2S research testbed is still one of the most advanced aircraft in the world. The exceptional military design of the vehicle, security guidelines, and the performance envelope of the ER-2 posed unique challenges to the integration of modern civilian avionics. ADS-B epitomizes the next generation of surveillance technology, incorporating both air and ground aspects. ADS-B provides air traffic control (ATC) with a more accurate picture of the three-dimensional positioning of aircraft in various phases of flight, including en route, terminal, approach, and ground operations. The airborne surveillance system broadcasts its identification, position, altitude, velocity, and other information. GPS LPV represents a significant advancement in aviation technology, emphasizing the pivotal role that GPS and Performance-Based Navigation concepts will play in the foreseeable future. This technology represents a shift from sensor-based navigation to performance-based navigation, allowing for more flexible and efficient use of airspace. This research described herein is structured as follows: Section II, “Systems Background,” provides a systems background and description of an ADS-B and GPS LPV system equipped on the high-altitude ER-2 research airplane to satisfy the FAA airworthiness requirements for high-altitude flight operations. Section III, “Flight Test System,” describes the flight-test airplane systems. Section IV, “Analysis of GPS SBAS, Safety, and Ground Tests,” provides an overview of the GPS Satellite-Based Augmentation System (SBAS) and an analysis of the GPS LPV metrics, safety, and ground tests. Section V, “High-Altitude Flight Tests,” describes the high-altitude flight tests, including 3 flight-test results, analysis, human factors, and lessons learned. Section VI, the conclusion, draws insights from the lessons learned, discusses the design challenges associated with ADS-B and GPS LPV, and showcases the paramount significance of these pivotal technologies in aircraft surveillance and navigation.

Ricardo A. Arteaga↗
NASA NTRS2013

Kennedy Space Center: Swamp Works

When I began my internship with the Granular Mechanics and Regolith Operations laboratory (GMRO), also known as Swamp Works, I was given the unique opportunity to shadow many teams working on various projects, and decide what projects I wanted to take part in. Before I go into details of my experiences at Swamp Works, I would like to take a moment to explain what I discovered Swamp Works to be. Swamp Works is a family of hardworking, dedicated, and driven people from various backgrounds and skill sets. These people all work to advance technologies and make science fiction science fact through means of rapid prototyping. They support and encourage failure as an option when learning new things, as long as lesson learned from said failure. In fact, their motto states "Fail, Fast, Forward." What this means is, not if but when one fails he or she must do so quickly and spring forward from the failure so that his or her progress is not delayed. With this acceptance, it provided me the confidence to dive into a multitude of projects working in various fields and with a wide range of skill sets. The first project I joined was Badger. My motivation for taking on this project was the opportunity I would have to obtain valuable experience working with 3D modeling and 3D printing technologies. Badger was a digging apparatus to be used in a highly dusty environment in a material known as Regolith. Regolith is a scientific term for the dirt or top soil found on planetary bodies. Regolith contains a large quantity of sediments less than lOppm and as a result poses a challenge of keeping it out of any cracks and crevices. Furthermore, regolith can create high levels of electrostatic energy, which can prove damaging to sensitive electrical hardware. With these characteristics in mind, I decided to take on the task of designing and manufacturing a dust proof cover for the sensitive electrical hardware. When I began this project, I did not have the slightest idea as to how to use 3D modeling software or a means of manufacturing a viable product. As I went along with variants of the design, I became very proficient with a 3D modeling program known as CREO 2.0. Upon completion of my 3D design, I then had the task of manufacturing and having, in my hands, a usable model. To do this I had to work with additive printing technologies also known as 3D printing. Through my experiences working with Badger, I realized that 3D modeling is the focal point in much of engineering. With this in mind, I have embraced this fact and decided to further my experience with this software so that I may become a more valuable asset to any firm later in my career. Mid-way through work with Badger, I picked up another project in which I found much interest. I ha~ the opportunity to work side by side with a materials and composites guru in manufacturing carbon composite coupons (test strips) for performing stress, strain, and sheer analysis on. Being from a surfing, kiteboarding, and other water sport background I have always been interested in board design. With this in mind, it is no wonder why I found interest in such a project. I had the opportunity to refine Mold preparatory, composite layup, and composite curing techniques. Following manufacturing of these composite strips, I then performed various stress tests and logged my results. With these results, future teams could create lighter, stronger, and more cost effective composite structures for use in varieties of applications. After my experiences with materials and composites testing, I have obtained crucial appreciation for detailed documentation and analysis that material sciences involve. However, as interesting as composite materials testing has been, I do not feel this is where my future career lies. Another, more on the side, project I have been involved in is building a 626 cubic foot regolith containment chamber for doing full scale testing of robotic systems. This chamber is built of high strength aluminum scaffold materials, 80/20, and massive panels of Lexan. Once the chamber is completed, it is be filled with 120 tons of regolith and dubbed the largest regolith test chamber in the world. Through my experiences with building "Big Bin" as we called it, I discovered my demand for engaging and hands on activities. Through all of my incredible experiences working with the Swamp Works at Kennedy Space Center; I have obtained crucial knowledge, insights, and experiences that have fuelled, shaped, and will continue to drive me toward my ultimate goal of obtaining not only a degree in Engineering, but obtaining a job that I can call a career. I want to give much thanks to all of those who mentored me along my journey, and to all who made this opportunity a reality.

DeFilippo, Anthony Robert↗
DOE OSTI2022

Fock-Space Schrieffer–Wolff Transformation: Classically-Assisted Rank-Reduced Quantum Phase Estimation Algorithm

We present an extension of many-body downfolding methods to reduce the resources required in the quantum phase estimation (QPE) algorithm. In this paper, we focus on the Schrieffer–Wolff (SW) transformation of the electronic Hamiltonians for molecular systems that provides significant simplifications of quantum circuits for simulations of quantum dynamics. We demonstrate that by employing Fock-space variants of the SW transformation (or rank-reducing similarity transformations (RRST)) one can significantly increase the locality of the qubit-mapped similarity-transformed Hamiltonians. The practical utilization of the SW-RRST formalism is associated with a series of approximations discussed in the manuscript. In particular, amplitudes that define RRST can be evaluated using conventional computers and then encoded on quantum computers. The SW-RRST QPE quantum algorithms can also be viewed as an extension of the standard state-specific coupled-cluster downfolding methods to provide a robust alternative to the traditional QPE algorithms to identify the ground and excited states for systems with various numbers of electrons using the same Fock-space representations of the downfolded Hamiltonian. The RRST formalism serves as a design principle for developing new classes of approximate schemes that reduce the complexity of quantum circuits.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

TurboRVB: A many-body toolkit for ab initio electronic simulations by quantum Monte Carlo

TurboRVB is a computational package for ab initio Quantum Monte Carlo (QMC) simulations of both molecular and bulk electronic systems. The code implements two types of well established QMC algorithms: Variational Monte Carlo (VMC) and diffusion Monte Carlo in its robust and efficient lattice regularized variant. A key feature of the code is the possibility of using strongly correlated many-body wave functions (WFs), capable of describing several materials with very high accuracy, even when standard mean-field approaches [e.g., density functional theory (DFT)] fail. The electronic WF is obtained by applying a Jastrow factor, which takes into account dynamical correlations, to the most general mean-field ground state, written either as an antisymmetrized geminal power with spin-singlet pairing or as a Pfaffian, including both singlet and triplet correlations. This WF can be viewed as an efficient implementation of the so-called resonating valence bond (RVB) Ansatz, first proposed by Pauling and Anderson in quantum chemistry [L. Pauling, The Nature of the Chemical Bond (Cornell University Press, 1960)] and condensed matter physics [P.W. Anderson, Mat. Res. Bull 8, 153 (1973)], respectively. The RVB Ansatz implemented in TurboRVB has a large variational freedom, including the Jastrow correlated Slater determinant as its simplest, but nontrivial case. Moreover, it has the remarkable advantage of remaining with an affordable computational cost, proportional to the one spent for the evaluation of a single Slater determinant. Therefore, its application to large systems is computationally feasible. The WF is expanded in a localized basis set. Several basis set functions are implemented, such as Gaussian, Slater, and mixed types, with no restriction on the choice of their contraction. The code implements the adjoint algorithmic differentiation that enables a very efficient evaluation of energy derivatives, comprising the ionic forces. Thus, one can perform structural optimizations and molecular dynamics in the canonical NVT ensemble at the VMC level. For the electronic part, a full WF optimization (Jastrow and antisymmetric parts together) is made possible, thanks to state-of-the-art stochastic algorithms for energy minimization. In the optimization procedure, the first guess can be obtained at the mean-field level by a built-in DFT driver. The code was efficiently parallelized by using a hybrid MPI-OpenMP protocol, which is also an ideal environment for exploiting the computational power of modern Graphics Processing Unit accelerators.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2015

Description, Usage, and Validation of the MVL-15 Modified Vortex Lattice Analysis Capability

MVL-15 is the most recent version of the Modified Vortex-Lattice (MVL) code developed within the Aerodynamics Systems Analysis Branch (ASAB) at NASA LaRC. The term "modified" refers to the primary modification of the core vortex-lattice methodology: inclusion of viscous aerodynamics tables that are linked to the linear solution via iterative processes. The inclusion of the viscous aerodynamics inherently converts the MVL-15 from a purely analytic linearized method to a semi-empirical blend which retains the rapid execution speed of the linearized method while empirically characterizing the section aerodynamics at all spanwise lattice points. The modification provides a means to assess non-linear effects on lift that occur at angles of attack near stall, and provides a means to determine the drag associated with the application of design strategies for lift augmentation such as the use of flaps or blowing. The MVL-15 code is applicable to the analyses of aircraft aerodynamics during cruise, but it is most advantageously applied to the analysis of aircraft operating in various high-lift configurations. The MVL methodology has been previously conceived and implemented; the initial concept version was delivered to the ASAB in 2001 (van Dam, C.), subsequently revised (Gelhausen, P. and Ozoroski, T. 2002 / AVID Inc., Gelhausen, P., and Roberts, M. 2004), and then overhauled (Ozoroski, T., Hahn, A. 2008). The latest version, MVL-15 has been refined to provide analysis transparency and enhanced to meet the analysis requirements of the Environmentally Responsible Aviation (ERA) Project. Each revision has been implemented with reasonable success. Separate applications of the methodology are in use, including a similar in-house capability, developed by Olson, E. that is tailored for structural and acoustics analyses. A central premise of the methodology is that viscous aerodynamic data can be associated with analytic inviscid aerodynamic results at each spanwise wing section, thereby providing a pathway to map viscous data to the inviscid results. However, a number of factors can sidetrack the analysis consistency during various stages of this process. For example, it should be expected that the final airplane lift curve and drag polar results depend strongly on the geometry and aerodynamics of the airfoil section; however, flap deflections and flap chord extensions change the local reference geometry of the input airfoil, the airplane wing, the tabulated non-dimensional viscous aerodynamics, and the spanwise links between the linear and the viscous aerodynamics. These changes also affect the bound circulation and therefore, calculation and integration of the induced angle of attack and induced drag. MVL-15 is configured to ensure these types of challenges are properly addressed. This report is a comprehensive manual describing the theory, use, and validation of the MVL-15 analysis tool. Section 3 summarizes theoretical, procedural, and characteristic features of MVL-15, and includes a list of the files required to setup, execute, and summarize an analysis. Section 4, Section 5, Section 6, and Section 7 combine to comprise the User's Guide portions of this report. The MVL-15 input and output files are described in Section 4 and Section 5, respectively; the descriptions are supplemented with example files and information about the file formats, parameter definitions, and typical parameter values. Section 6 describes the Wing Geometry Setup Utility and the 2d-Variants Utility files that simplify and assist setting up a consistent set of MVL-15 geometry and aerodynamics input parameters and input files. Section 7 describes the use of the 3d-Results Presentation Utility file that can be used to automatically create summary tables and charts from the MVL-15 output files. Section 8 documents the Validation Results of an extensive and varied validation test matrix, including results of an airplane analysis representative of the ERA Program. A start-to-finish example of the airplane analysis procedure is described in Section 7.

Ozoroski, Thomas A.↗
DOE OSTI2024

Two-dimensional heteronuclear single quantum coherence (HSQC) NMR spectra of lignin isolated from Populus trichocarpa residues after CELF pretreatment and CBP fermentation

Here we present a curated dataset of a series of two-dimensional heteronuclear single quantum coherence (HSQC) nuclear magnetic resonance (NMR) spectra of lignin isolated from a woody energy crop (Populus trichocarpa) residues after co-solvent enhanced lignocellulosic fractionation (CELF) pretreatment and consolidated bioprocessing (CBP) process. The natural poplar variant GW-9947 from the Center for Bioenergy Innovation (CBI) was used. The poplar was knife milled and passed through a 1 mm sieve. The CELF pretreatment was performed in a Parr autoclave reactor with 7.5 wt % solids loading, 0.5 wt% H2SO4 as catalyst at 150°C with 15, 25 and 30 minutes, respectively. Tetrahydrofuran was added in a 1:1 mass ratio with water as the pretreatment solvent. The residues from CELF pretreatment were then subjected to CBP using the bacterium C. thermocellum DSM 1313. CBP fermentations were performed at 60 °C in a shaker at 50 grams/L solids loadings. Lignin was isolated from the pretreated samples after ball-milling in a porcelain jar with ceramic balls via Retsch PM 200 at 580 rpm for 2.5 h followed by enzymatic hydrolysis in acetate buffer (pH 4.8, 50 °C) for 48 h. The lignin samples were characterized using 13C–1H HSQC experiments which were performed in a Bruker Avance III HD 500 MHz NMR spectrometer operating at a frequency of 125.12 MHz for the 13C nucleus. A standard Bruker pulse sequence was used on a Prodigy platform cryoprobe. The dry lignin samples were dissolved in deuterated dimethylsulfoxide for HSQC experiments. The spectra were acquired under the following acquisition conditions: 210 ppm spectral width in F1 (13C) dimension with 256 data points and 11 ppm spectral width in F2 (1H) dimension with 1024 data points, a 90° pulse, a one bond C–H coupling constant of 145 Hz, a 1.0 s pulse delay, and 64 scans. All the data was processed using the TopSpin 3.6 software (Bruker BioSpin). The NMR spectra provides structural characteristics information about lignin remaining in solids after CELF (150 °C with 15, 25 and 30 minutes) process and C. thermocellum CBP.

Lignin structure, HSQC, poplar, CELF, CBP, CBI↗
DOE OSTI2023

Accelerating self-consistent field iterations in Kohn-Sham density functional theory using a low-rank approximation of the dielectric matrix

We present an efficient preconditioning technique for accelerating the fixed-point iteration in real-space Kohn-Sham density functional theory (DFT) calculations. The preconditioner uses a low-rank approximation of the dielectric matrix (LRDM) based on Gâteaux derivatives of the residual of fixed-point iteration along appropriately chosen direction functions. We develop a computationally efficient method to evaluate these Gâteaux derivatives in conjunction with the Chebyshev filtered subspace iteration procedure, an approach widely used in large-scale Kohn-Sham DFT calculations. Further, we propose a variant of LRDM preconditioner based on adaptive accumulation of low-rank approximations from previous self-consistent field iterations, and also extend the LRDM preconditioner to spin-polarized Kohn-Sham DFT calculations. We demonstrate the robustness and efficiency of the LRDM preconditioner against other widely used preconditioners on a range of benchmark systems with sizes ranging from ~100 to 1100 atoms (~500–20,000 electrons). The benchmark systems include various combinations of metal-insulating-semiconducting heterogeneous material systems, nanoparticles with localized d orbitals near the Fermi energy, nanofilm with metal dopants, and magnetic systems. In all benchmark systems, the LRDM preconditioner converges robustly within 20–30 iterations. In contrast, other widely used preconditioners show slow convergence in many cases, as well as divergence of the fixed-point iteration in some cases. Lastly, we demonstrate the computational efficiency afforded by the LRDM method, with up to 3.4-fold reduction in computational cost for the total ground-state calculation compared to other preconditioners.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Hepatitis C virus NS3/4A inhibitors and other drug-like compounds as covalent binders of SARS-CoV-2 main protease

Severe acute respiratory syndrome-coronavirus 2 (SARS-CoV-2), which causes coronavirus disease 2019 (COVID-19), threatens global public health. The world needs rapid development of new antivirals and vaccines to control the current pandemic and to control the spread of the variants. Among the proteins synthesized by the SARS-CoV-2 genome, main protease (M pro also known as 3CL pro ) is a primary drug target, due to its essential role in maturation of the viral polyproteins. In this study, we provide crystallographic evidence, along with some binding assay data, that three clinically approved anti hepatitis C virus drugs and two other drug-like compounds covalently bind to the M pro Cys145 catalytic residue in the active site. Also, molecular docking studies can provide additional insight for the design of new antiviral inhibitors for SARS-CoV-2 using these drugs as lead compounds. One might consider derivatives of these lead compounds with higher affinity to the M pro as potential COVID-19 therapeutics for further testing and possibly clinical trials.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Ex vivo to in vivo model of malignant peripheral nerve sheath tumors for precision oncology

Malignant peripheral nerve sheath tumors (MPNST) are aggressive soft tissue sarcomas that often develop in patients with neurofibromatosis type 1 (NF1). To address the critical need for novel therapeutics in MPNST, we aimed to establish an ex vivo 3D platform that accurately captured the genomic diversity of MPNST and could be utilized in a medium-throughput manner for drug screening studies to be validated in vivo using patient-derived xenografts (PDX). Genomic analysis was performed on all PDX-tumor pairs. Selected PDX were harvested for assembly into 3D microtissues. Based on prior work in our labs, we evaluated drugs (trabectedin, olaparib, and mirdametinib) ex vivo and in vivo. For 3D microtissue studies, cell viability was the endpoint as assessed by Zeiss Axio Observer. For PDX drug studies, tumor volume was measured twice weekly. Bulk RNA sequencing was performed to identify pathways enriched in cells. We developed 13 NF1-associated MPNST-PDX and identified mutations or structural abnormalities in NF1 (100%), SUZ12 (85%), EED (15%), TP53 (15%), CDKN2A (85%), and chromosome 8 gain (77%). We successfully assembled PDX into 3D microtissues, categorized as robust (>90% viability at 48 h), good (>50%), or unusable (<50%). We evaluated drug response to “robust” or “good” microtissues, namely MN-2, JH-2-002, JH-2-079-c, and WU-225. Drug response ex vivo predicted drug response in vivo, and enhanced drug effects were observed in select models. These data support the successful establishment of a novel 3D platform for drug discovery and MPNST biology exploration in a system representative of the human condition.

60 APPLIED LIFE SCIENCES↗