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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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At least 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
NASA NTRS2010

Winds from Luminous Late-Type Stars: II. Broadband Frequency Distribution of Alfven Waves

We present the numerical simulations of winds from evolved giant stars using a fully non-linear, time dependent 2.5-dimensional magnetohydrodynamic (MHD) code. This study extends our previous fully non-linear MHD wind simulations to include a broadband frequency spectrum of Alfven waves that drive winds from red giant stars. We calculated four Alfven wind models that cover the whole range of Alfven wave frequency spectrum to characterize the role of freely propagated and reflected Alfven waves in the gravitationally stratified atmosphere of a late-type giant star. Our simulations demonstrate that, unlike linear Alfven wave-driven wind models, a stellar wind model based on plasma acceleration due to broadband non-linear Alfven waves, can consistently reproduce the wide range of observed radial velocity profiles of the winds, their terminal velocities and the observed mass loss rates. Comparison of the calculated mass loss rates with the empirically determined mass loss rate for alpha Tau suggests an anisotropic and time-dependent nature of stellar winds from evolved giants.

Airapetian, V.↗
NASA NTRS2010

Tropical Cyclones, Hurricanes, and Climate: NASA's Global Cloud-Scale Simulations and New Observations that Characterize the Lifecycle of Hurricanes

One of the primary interests of Global Change research is the impact of climate changes and climate variability on extreme weather events, such as intense tropical storms and hurricanes. Atmospheric climate models run at resolutions of global weather models have been used to study the impact of climate variability, as seen in sea surface temperatures, on the frequency and intensity of tropical cyclones. NASA's Goddard Earth Observing System Model, version 5 (GEOS-5) in ensembles run at 50 km resolution has been able to reproduce the interannual variations of tropical cyclone frequency seen in nature. This, and other global models, have found it much more difficult to reproduce the interannual changes in intensity, a result that reflects the inability of the models to simulate the intensities of the most extreme storms. Better representation of the structures of cyclones requires much higher resolution models. Such improved representation is also fundamental to making best use of satellite observations. In collaboration with NOAA's Geophysical Fluid Dynamics Laboratory, GEOS-5 now has the capability of running at much higher resolution to better represent cloud-scale resolutions. Global simulations at cloud-permitting resolutions (10- to 3.5-km) allows for the development of realistic tropical cyclones from tropical storm 119 km/hr winds) to category 5 (>249km1hr winds) intensities. GEOS-5 has produced realistic rain-band and eye-wall structures in tropical cyclones that can be directly analyzed against satellite observations. For the first time a global climate model is capable of representing realistic intensity and track variability on a seasonal scale across basins. GEOS-5 is also used in assimilation mode to test the impact of NASA's observations on tropical cyclone forecasts. One such test, for tropical cyclone Nargis in the Indian Ocean in May 2008, showed that observations from Atmospheric Infrared Sounder (AIRS) and the Advanced Microwave Sounding Unit (AMSU-A) on Aqua substantially reduced forecast track errors. Tropical cyclones in the northern Indian Ocean pose serious challenges to operational weather forecasting systems, partly due to their shorter lifespan and more erratic track, compared to those in the Atlantic and the Pacific. SA is also bringing several state of the art instruments in recent field campaigns to peer under the clouds and study the inner workings of the tropical storms. With the Genesis and Rapid Intensification Processes (GRIP) experiment, a NASA Earth science field experiment in 2010 that includes the Global Hawk Unmanned Airborne System (UAS) configured with a suite of in situ and remote sensing instruments that are observing and characterizing the lifecycle of hurricanes, we expect significant improvement in our understanding of the track and intensification processes with the assimilation of the satellite and field campaign observations of meteorological parameters in the numerical prediction models.

Putman, William M.↗
DOE OSTI2022

How the Hydrophobic Interface between a Perfluorosulfonic Acid Polymer and Water Vapor Controls Membrane Hydration

Stable hydration in perfluorinated polyelectrolyte membranes such as Nafion is essential to maintain good ion conductivity and manage permeation, especially in vapor-fed devices where water content depends on relative humidity in a gas stream. Extensive studies in the literature have shown that Nafion hydration in water vapor is controlled by its interfacial transport resistance. Nafion forms a fluorine-rich layer at the polymer-gas interface, and it has been proposed that this layer blocks water transport due to its hydrophobicity. To develop a molecular-level description of the physics underlying transport resistance in this system, we have performed a computational reaction-diffusion kinetics study of water evaporation from Nafion. Two distinct models are examined, one mimicking the blocking function proposed in the literature and the other assuming that there is no blocking, treating instead water evaporation as a dynamic balance between uptake from the gas and desorption from the polymer surface. Simulation results are compared to time-dependent infrared data over a range of 100-0% relative humidity from the literature. Only the dynamic model successfully reproduces experimental observations. This indicates that the physical nature of interfacial transport resistance is not slow diffusion across an interfacial layer; rather, it is due to the competition between dehydration and rehydration. The simulation data provide details on the accompanying water distributions throughout the membrane and on interfacial kinetics, showing that they are characterized by strong fluctuations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Advanced Thin Film Core Technology: CIGS Final Technical Report (FTR)

Cu(In,Ga)Se 2 (CIGS) thin-film photovoltaics are a high-efficiency and reliable technology. This project completed research in two important areas and was designed to work collaboratively with industrial partners. Task 1: Alkali Science focused on alkali post-deposition treatments (PDT). PDTs have been instrumental in the dramatic voltage improvements that have moved CIGS device efficiencies from 20% to 23.35% [1]. Based on a survey of CIGS companies at the beginning of the project, the single biggest breakthrough for the CIGS community would be a mechanistic understanding of the role of alkalis in the material system. Significant accomplishments of Task 1: Alkali Science: 1) KF post-deposition treatments were shown to improve lifetime, open-circuit voltage (VOC), and efficiency of industrial partner samples, even when done as a later step, separate from the original CIGS deposition. 2) KF boosted efficiency when incorporated at the end of the third stage of NREL CIGS growth. 3) XPS characterization of CIGS surfaces with and without PDTs led to a proposed mechanism whereby K drives structural transformation at 350 degrees C that is locked in at room temperature even after K is rinsed away. 4) Published recipes for KF and RbF PDTs. Literature to date did not provide enough detail to quickly reproduce experimental results. 5) Identified most important parameters (RbF cell temperature and lamp setpoint temperature) and set boundaries for successful RbF PDTs. The purpose of Task 2: Cell-level Reliability was to overcome the largest challenges to investor confidence and long product lifetime in CIGS-based photovoltaic products: metastability, shading-induced hot spots, and potential-induced degradation (PID). Key findings were made in each of these areas by studying CIGS reliability at the cell level: 1) Published NREL's cell-level reliability testing procedures along with challenges that were encountered while developing them. These were also distributed to the community through an MRS conference presentation. 2) Decreased metastability by adding a CdS hole-injection layer between the CIGS and Zn(O,S) in the device stack. It also improved device performance. Materials other than CdS can be used for the same purpose. 3) Reduced front-glass PID by replacing soda-lime glass with low-Na borosilicate glass. 4) Found that PID depends on leakage current and light/electrical bias. This will help labs avoid test-specific degradation. 5) Discovered that CIGS can suffer from two different types of PID with different mechanisms. Front is slower and leads to shunting ZnO. Back is faster and degrades the p-n junction. 6) Holding cells at open circuit slows PID compared to short circuit. This affects testing protocols for glass/glass modules.

14 SOLAR ENERGY↗
DOE OSTI2024

DFT Calculation of Thermal Expansion within Debye-Grüneisen Framework Made Simple and Accurate

The density functional theory (DFT) based Debye-Grüneisen approach is a computational method used to calculate the thermodynamic properties of materials by relating the volume dependence of the Debye frequency to the Grüneisen parameter. In this study, we propose a new model to describe the volume dependence of the Grüneisen parameter. This model offers a simple yet accurate approach to predict the thermal expansion of materials within the framework of the Debye-Grüneisen theory. Specifically, for pure elements or species used as a reference system, we calibrated the parameters to reproduce the experimental coefficient of thermal expansion, heat capacity, and entropy. For compounds with arbitrary compositions, the parameters are determined by taking the arithmetic or geometric average of those obtained from the pure elements or species based on their composition. We then compared the model prediction with experiments. This allowed for a comprehensive characterization of the thermal expansion behavior of various materials.

Wang, Yi↗
DOE OSTI2020

The cosmological bootstrap: inflationary correlators from symmetries and singularities

Scattering amplitudes at weak coupling are highly constrained by Lorentz invariance, locality and unitarity, and depend on model details only through coupling constants and the particle content of the theory. For example, four-particle amplitudes are analytic for contact interactions and have simple poles with appropriately positive residues for tree-level exchange. In this paper, we develop an understanding of inflationary correlators which parallels that of flat-space scattering amplitudes. Specifically, we study slow-roll inflation with weak couplings to extra massive particles, for which all correlation functions are controlled by an approximate conformal symmetry on the boundary of the spacetime. After systematically classifying all possible contact terms in de Sitter space, we derive an analytic expression for the four-point function of conformally coupled scalars mediated by the tree-level exchange of massive scalars. Conformal symmetry implies that the correlator satisfies a pair of differential equations with respect to spatial momenta, encoding bulk time evolution in purely boundary terms. The absence of unphysical singularities (and the correct normalization of physical ones) completely fixes this correlator. Moreover, a “spin-raising” operator relates it to the correlators associated with the exchange of particles with spin, while “weight-shifting” operators map it to the four-point function of massless scalars. We explain how these de Sitter four-point functions can be perturbed to obtain inflationary three-point functions. Using our formalism, we reproduce many classic results in the literature, such as the three-point function of slow-roll inflation, and provide a complete classification of all inflationary three- and four-point functions arising from weakly broken conformal symmetry. Remarkably, the inflationary bispectrum associated with the exchange of particles with arbitrary spin is completely characterized by the soft limit of the simplest scalar-exchange four-point function of conformally coupled scalars and a series of contact terms. Finally, we demonstrate that the inflationary correlators contain flat-space scattering amplitudes via a suitable analytic continuation of the external momenta, which can also be directly connected with the signals for particle production seen in the squeezed limit.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Myosin dilated cardiomyopathy mutation S532P disrupts actomyosin interactions, leading to altered muscle kinetics, reduced locomotion, and cardiac dilation in Drosophila

Dilated cardiomyopathy (DCM), a life-threatening disease characterized by pathological heart enlargement, can be caused by myosin mutations that reduce contractile function. To better define the mechanistic basis of this disease, we employed the powerful genetic and integrative approaches available in Drosophila melanogaster. To this end, we generated and analyzed the first fly model of human myosin–induced DCM. The model reproduces the S532P human β-cardiac myosin heavy chain DCM mutation, which is located within an actin-binding region of the motor domain. In concordance with the mutation’s location at the actomyosin interface, steady-state ATPase and muscle mechanics experiments revealed that the S532P mutation reduces the rates of actin-dependent ATPase activity and actin binding and increases the rate of actin detachment. The depressed function of this myosin form reduces the number of cross-bridges during active wing beating, the power output of indirect flight muscles, and flight ability. Further, S532P mutant hearts exhibit cardiac dilation that is mutant gene dose–dependent. Our study shows that Drosophila can faithfully model various aspects of human DCM phenotypes and suggests that impaired actomyosin interactions in S532P myosin induce contractile deficits that trigger the disease.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Observation of Λ Hyperon Local Polarization in 𝑝-Pb Collisions at $\sqrt{s_{NN}}$ = 8.16 TeV

The polarization of the Λ and $\bar{Λ}$ hyperons along the beam direction has been measured in proton-lead (𝑝-Pb) collisions at a center-of-mass energy per nucleon pair of 8.16 TeV. The data were obtained with the CMS detector at the LHC and correspond to an integrated luminosity of 186.0 ± 6.5 nb −1 . A significant azimuthal dependence of the hyperon polarization, characterized by the second-order Fourier sine coefficient 𝑃 𝑧,s⁢2 , is observed. The 𝑃 𝑧,s⁢2 values decrease as a function of charged particle multiplicity, but increase with transverse momentum. A hydrodynamic model that describes the observed 𝑃 𝑧,s⁢2 values in nucleus-nucleus collisions by introducing vorticity effects does not reproduce either the sign or the magnitude of the 𝑝-Pb results. These observations pose a challenge to the current theoretical implementation of spin polarization in heavy ion collisions and offer new insights into the origin of spin polarization in hadronic collisions at LHC energies.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Extracting dark-matter velocities from halo masses: A reconstruction conjecture

Increasing attention has recently focused on nontraditional dark-matter production mechanisms which result in primordial dark-matter velocity distributions with highly nonthermal shapes. Here, in this paper, we undertake an assessment of how the detailed shape of a general dark-matter velocity distribution impacts structure formation in the nonlinear regime. In particular, we investigate the impact on the halo-mass and subhalo-mass functions, as well as on astrophysical observables such as satellite and cluster-number counts. We find that many of the standard expectations no longer hold in situations in which this velocity distribution takes a highly nontrivial, even multimodal shape. For example, we find that the nominal free-streaming scale alone becomes insufficient to characterize the effect of free-streaming on structure formation. In addition, we propose a simple one-line conjecture which can be used to “reconstruct” the primordial dark-matter velocity distribution directly from the shape of the halo-mass function. Although our conjecture is completely heuristic, we show that it successfully reproduces the salient features of the underlying dark-matter velocity distribution even for nontrivial distributions which are highly nonthermal and/or multimodal, such as might occur for nonminimal dark sectors. Moreover, since our approach relies only on the halo-mass function, our conjecture provides a method of probing dark-matter properties even for scenarios in which the dark and visible sectors interact only gravitationally.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Hyperuniform Structures Formed by Shearing Colloidal Suspensions

In periodically sheared suspensions there is a dynamical phase transition, characterized by a critical strain amplitude $γ_c$, between an absorbing state where particle trajectories are reversible and an active state where trajectories are chaotic and diffusive. Repulsive nonhydrodynamic interactions between “colliding” particles’ surfaces have been proposed as a source of this broken time reversal symmetry. A simple toy model called random organization qualitatively reproduces the dynamical features of this transition. Random organization and other absorbing state models exhibit hyperuniformity, a strong suppression of density fluctuations on long length scales quantified by a structure factor $S(q → 0) ~q^α$ with $\textit{α}$ > 0, at criticality. In this work, we show experimentally that the particles in periodically sheared suspensions organize into structures with anisotropic short-range order but isotropic, long-range hyperuniform order when oscillatory shear amplitudes approach $γ_c$.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Augmented Monitoring and Condition Assessment Program (AMCAP) Material Test Reactor (MTR) (Fuel Inspection Program Report)

The AMCAP MTR Fuel Inspection Program, a special inspection program comprised of four inspection campaigns, examined a total of ten (10) pre-selected aluminum-clad, aluminum-based fuel core spent nuclear fuel assemblies (ASNF) stored in the L Area Disassembly Basin (L Basin) at the Savannah River Site. A full description of the inspections and the results are reported. The fuel had been stored in bundled-tube storage (Vertical Tube Storage) for periods of 18 to 21 years. The prior service experience of the individual 10 assemblies varies, but all included irradiation followed by wet storage at international research reactor sites prior to shipment to the US and storage in L Basin. The 10 assemblies were expected to be among the “worst"’ in terms of prior corrosion damage of the entire inventory of the direct-bundle-stored ASNF in L Basin. The inventory of MTR ASNF in L Basin will continue to be stored in the bundled-tube configuration or in slug-storage buckets with inserts pending retrieval for ultimate disposition. The MTR fuel inspections focused on collecting information for characterization of the material condition of the ASNF considering various types of aluminum fuel corrosion degradation of its assembled materials in water storage. A custom-designed Fuel Inspection Table was used to stage the fuel for remote, enhanced visual examination (close-up video imaging & recording) with controlled lighting and positioning that enables reproducibility of imaging conditions. The inspections were conducted by fuel subject matter expert staff from Spent Fuel Project Engineering (SFPE) and the Savannah River National Laboratory (SRNL). Stills captured from the video records were used to compare the corrosion evolution from previous records, as available. This evaluation of the inspection results including the comparison to the previous inspection results demonstrate that the water quality and the storage configuration of ASNF in L Basin do not cause aggressive corrosion degradation of the fuel; mitigation of the prior corrosion degradation of the fuel also appears to have been achieved with the good water quality conditions of L Basin. Recommendations are made for future inspection of the fuel to trend corrosion degradation and demonstrate continued safe wet storage of the ASNF in L Basin. The next fuel examination is recommended to be performed in 5 years.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
NASA NTRS2019

AladynPi – Adaptive Neural Network Molecular Dynamics Simulation Code with Physically Informed Potential: Computational Materials Mini-Application

This report provides an overview and description of commands used in the Computational Materials mini-application, AladynPi. AladynPi is an extension of a previously released mini-application, Aladyn (https://github.com/nasa/aladyn; Yamakov, V.I., and Glaessgen, E.H., NASA/TM-2018-220104). Aladyn and AladynPi are basic molecular dynamics codes written in FORTRAN 2003, which are designed to demonstrate the use of adaptive neural networks (ANNs) in atomistic simulations. The role of ANNs is to efficiently reproduce the very complex energy landscape resulting from the atomic interactions in materials with the accuracy of the more expensive quantum mechanics-based calculations. The ANN is trained on a large set of atomic structures calculated using the density functional theory method. An input for the ANN is a set of structure coefficients, characterizing the local atomic environment of each atom, for which the atomic energy is obtained in the ANN inference process. In Aladyn, the ANN gives directly the energy of interatomic interactions. In AladynPi, the ANN gives optimized parameters for a predefined empirical function, known as bond-order-potential (BOP). The parameterized BOP function is then used to calculate the energy. AladynPi code is being released to serve as a training testbed for students and professors in academia to explore possible optimization algorithms for parallel computing on multicore central processing unit (CPU) computers or computers utilizing manycore architectures based on graphic processing units (GPUs). The effort is supported by the High Performance Computing incubator (HPCi) project at NASA Langley Research Center.

Yamakov, Vesselin I.↗
DOE OSTI2025

Characterization of High Speed Optical and Magnetic Interactions in Superconducting Nanowire Single Photon Detectors

Single-photon detectors are essential tools for quantum photonics. The ideal single photon detector would exhibit a quantum efficiency (QE) of 100% (i.e. no false negatives), zero dark photon counts per second (i.e. no false positives), zero dead time (i.e. the detector is capable of detecting one photon immediately after another), and zero jitter (i.e. the electrical signal produced by the detector perfectly reproduces the timing of the input photon signal). Commercially available avalanche photodiodes (APDs) have generally performed reasonably well for visible wavelengths but they perform poorly at longer wavelengths. For wavelengths spanning the near- ultraviolet (UV) to the mid- infrared (IR), superconducting nanowire single photon detectors (SNSPDs) can exhibit quantum efficiencies exceeding 90% with dark count rates and timing jitter roughly an order of magnitude less than is typically seen in APDs. While SNSPDSs are now commercially available from several small businesses, fundamental questions about the nature of photon interactions with superconducting nanostructures remain.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2018

The Role of Atmospheric Teleconnections and Local Forcings in Predicting Greenland Ice Sheet Surface Mass Loss

In recent decades, the Arctic climate has experienced substantial climactic change, including significant decreases in both sea ice extent and Greenland Ice Sheet (GrIS) surface mass balance. These trends are overlain by substantial interannual variability in atmospheric circulation driven by large-scale atmospheric teleconnection patterns. In addition, there is evidence to suggest that the removal of Arctic sea ice can alter local atmospheric circulation through increased air temperature, clouds, and water vapor, which may contribute to increased surface melting on the GrIS. Here, we seek to characterize how these processes are linked to Greenland Ice Sheet surface mass loss and constrain how the representation of these forcings can impact the prediction of meltwater runoff within the NASA Goddard Earth Observing System Model (GEOS) seasonal-to-subseasonal forecasting system (S2S v2.1). To do this, we use a combination of the Modern-Era Retrospective analysis for Research and Applications version 2 (MERRA-2) reanalysis product, retrospective seasonal forecasts from the GEOS S2S v2.1, and independent GEOS simulations. Results from MERRA-2 reanalysis indicate that the negative phase of the North Atlantic Oscillation (NAO) results in warm surface air temperatures and reduced precipitation across Greenland, both of which act to enhance summer ice surface mass losses. When compared with MERRA-2, retrospective forecasts from the GEOS S2S v2.1 system effectively reproduce the pattern of summer GrIS surface mass loss and demonstrate reasonable skill in predicting the magnitude of meltwater runoff at leads of 1 to 3 months. However, during periods with a strong negative NAO, ice sheet surface mass balance is substantially underestimated. This pattern is also associated with an underprediction of the Greenland Blocking Index height and over prediction of sea ice extent, suggesting that both local and non-local forcings may play a role in the reduced prediction skill during these periods. Using both retrospective forecasts and independent simulations, we characterize the relative importance of local and non-local mechanisms in driving summer GrIS

Andrews, Lauren C.↗
DOE OSTI2020

Permeation of CO 2 and N 2 through glassy poly(dimethyl phenylene) oxide under steady- and presteady-state conditions

Glassy polymers are often used for gas separations because of their high selectivity. Although the dual-mode permeation model correctly fits their sorption and permeation isotherms, its physical interpretation is disputed, and it does not describe permeation far from steady state, a condition expected when separations involve intermittent renewable energy sources. To develop a more comprehensive permeation model, we combine experiment, molecular dynamics, and multiscale reaction–diffusion modeling to characterize the time-dependent permeation of N 2 and CO 2 through a glassy poly(dimethyl phenylene oxide) membrane, a model system. Simulations of experimental time-dependent permeation data for both gases in the presteady-state and steady-state regimes show that both single- and dual-mode reaction–diffusion models reproduce the experimental observations, and that sorbed gas concentrations lag the external pressure rise. The results point to environment-sensitive diffusion coefficients as a vital characteristic of transport in glassy polymers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Assessment of DFT methods for the prediction of detachment energies and electronic structures of complex and multiply charged anions

Here, in this work, we assess the ability of different density functional theory methods to reproduce the vertical/adiabatic detachment energies (VDEs/ADEs) of a series of 40 anions, including monoanion versus multiply charged anions (MCAs) and covalent versus noncovalent interaction. The statistical analysis of errors is firstly performed by comparing the theoretical values with the experimental benchmark data obtained from the negative ion photoelectron spectroscopy (NIPES). The proposed optimally tuned range-separated (OTRS) functionals are proved to not only well reproduce the experimental VDEs/ADEs, but also simulate experimental NIPES. The result implies a more serious issue of delocalization error for MCAs and a balanced description of electron-rich/- deficient region of anions is necessary. The radius of the spherically symmetric average electron localization function (ELF) region is demonstrated as a useful descriptor for the characterization of electronic structure of anionic systems and a quasilinear fitting model is proposed to efficiently obtain their OTRS parameters.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

MISPR : an open-source package for high-throughput multiscale molecular simulations

Computational tools provide a unique opportunity to study and design optimal materials by enhancing our ability to comprehend the connections between their atomistic structure and functional properties. However, designing materials with tailored functionalities is complicated due to the necessity to integrate various computational-chemistry software (not necessarily compatible with one another), the heterogeneous nature of the generated data, and the need to explore vast chemical and parameter spaces. The latter is especially important to avoid bias in scattered data points-based models and derive statistical trends only accessible by systematic datasets. Here, we introduce a robust high-throughput multi-scale computational infrastructure coined MISPR (Materials Informatics for Structure–Property Relationships) that seamlessly integrates classical molecular dynamics (MD) simulations with density functional theory (DFT). By enabling high-performance data analytics and coupling between different methods and scales, MISPR addresses critical challenges arising from the needs of automated workflow management and data provenance recording. The major features of MISPR include automated DFT and MD simulations, error handling, derivation of molecular and ensemble properties, and creation of output databases that organize results from individual calculations to enable reproducibility and transparency. In this work, we describe fully automated DFT workflows implemented in MISPR to compute various properties such as nuclear magnetic resonance chemical shift, binding energy, bond dissociation energy, and redox potential with support for multiple methods such as electron transfer and proton-coupled electron transfer reactions. The infrastructure also enables the characterization of large-scale ensemble properties by providing MD workflows that calculate a wide range of structural and dynamical properties in liquid solutions. MISPR employs the methodologies of materials informatics to facilitate understanding and prediction of phenomenological structure–property relationships, which are crucial to designing novel optimal materials for numerous scientific applications and engineering technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Nonideal mixing effects in warm dense matter studied with first-principles computer simulations

Here, we study nonideal mixing effects in the regime of warm dense matter (WDM) by computing the shock Hugoniot curves of BN, MgO, and MgSiO 3 . First, we derive these curves from the equations of state (EOS) of the fully interacting systems, which were obtained using a combination of path integral Monte Carlo calculations at high temperature and density functional molecular dynamics simulations at lower temperatures. We then use the ideal mixing approximation at constant pressure and temperature to rederive these Hugoniot curves from the EOS tables of the individual elements. We find that the linear mixing approximation works remarkably well at temperatures above ~2 × 10 5 K, where the shock compression ratio exceeds ~3.2. The shape of the Hugoniot curve of each compound is well reproduced. Regions of increased shock compression, which emerge because of the ionization of L and K shell electrons, are well represented, and the maximum compression ratio of the Hugoniot curves is reproduced with high precision. Some deviations are seen near the onset of the L shell ionization regime, where ionization equilibrium in the fully interacting system cannot be well reproduced by the ideal mixing approximation. This approximation also breaks down at lower temperatures, where chemical bonds play an increasingly important role. However, the results imply that the equilibrium properties of binary and ternary mixtures in the regime of WDM can be derived from the EOS tables of the individual elements. This significantly simplifies the characterization of binary and ternary mixtures in the WDM and plasma phases, which otherwise requires large numbers of more computationally expensive first-principles computer simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗