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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 1,099 records · Page 61
All sourcesNASA NTRSDOE OSTI
NASA NTRS2014

Time-varying Entry Heating Profile Replication with a Rotating Arc Jet Test Article

A new approach for arc jet testing of thermal protection materials at conditions approximating the time-varying conditions of atmospheric entry was developed and demonstrated. The approach relies upon the spatial variation of heat flux and pressure over a cylindrical test model. By slowly rotating a cylindrical arc jet test model during exposure to an arc jet stream, each point on the test model will experience constantly changing applied heat flux. The predicted temporal profile of heat flux at a point on a vehicle can be replicated by rotating the cylinder at a prescribed speed and direction. An electromechanical test model mechanism was designed, built, and operated during an arc jet test to demonstrate the technique.

Thermal protection materials↗
DOE OSTI2019

Control of Radioactive Methyl Iodide Gases by Mesoporous Hybrid Adsorbents at High Humid Condition - 19329

During the operation of nuclear facility as well as decommissioning stage, various radioactive gaseous wastes are generated. It is generally recognized that radioiodine is potentially one of the most hazardous gas on the human body and environment. Iodine-131 release in the gaseous effluents at the nuclear facilities had been a critical environmental concern. Reducing iodine release is a critical issue in radioactive waste system evaluation, especially in their adherence to the 'as low as reasonably achievable' (ALARA) criteria because radioiodine among these gaseous wastes has radiological harm. Therefore, numerous studies for the removal of radioiodine from the off-gas stream of nuclear facilities have been performed with formation processes and chemical structure. There has been some concern regarding the use of TEDA-impregnated activated carbon as an adsorbent for radioiodine removal, because of the low ignition point of TEDA and the possible release of TEDA from the charcoal in continuously flowing air streams. Therefore, the TEDA-impregnated activated carbon cannot use to trap radioiodine generated from high humid condition, due to the rapid drop of the removal efficiency. It is obvious that high humid can be expected during design basis event such as loss-of-coolant accident (LOCA). Therefore, investigation on the retention of organic radioiodine (CH3I131) by various activated carbons at high humid condition has extensively been performed so far. But there are no good results on the adsorption of methyl iodide at high humid condition up to now. As a result, the promising approach to the problem of iodine removal under high humid conditions is to use organic-inorganic hybrid adsorbents in which are enough retention characteristics from hydrophobic property. In order to develop the best removal efficiency for the control of radioiodine gas generated from a high humid process, a hydrophobic adsorbents was developed and the performance test of adsorbent using radioactive methyl iodide tracer was also performed. Demonstration test of adsorbent using radioactive methyl iodide tracer was performed at high humid conditions up to 97% relative humidity. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2014

Scale-Up Information for Gas-Phase Ammonia Treatment of Uranium in the Vadose Zone at the Hanford Site Central Plateau

Uranium is present in the vadose zone at the Hanford Central Plateau and is of concern for protection of groundwater. The Deep Vadose Zone Treatability Test Plan for the Hanford Central Plateau identified gas-phase treatment and geochemical manipulation as potentially effective treatment approaches for uranium and technetium in the Hanford Central Plateau vadose zone. Based on laboratory evaluation, use of ammonia vapor was selected as the most promising uranium treatment candidate for further development and field testing. While laboratory tests have shown that ammonia treatment effectively reduces the mobility of uranium, additional information is needed to enable deployment of this technology for remediation. Of importance for field applications are aspects of the technology associated with effective distribution of ammonia to a targeted treatment zone, understanding the fate of injected ammonia and its impact on subsurface conditions, and identifying effective monitoring approaches. In addition, information is needed to select equipment and operational parameters for a field design. As part of development efforts for the ammonia technology for remediation of vadose zone uranium contamination, field scale-up issues were identified and have been addressed through a series of laboratory and modeling efforts. This report presents a conceptual description for field application of the ammonia treatment process, engineering calculations to support treatment design, ammonia transport information, field application monitoring approaches, and a discussion of processes affecting the fate of ammonia in the subsurface. The report compiles this information from previous publications and from recent research and development activities. The intent of this report is to provide technical information about these scale-up elements to support the design and operation of a field test for the ammonia treatment technology.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Discovery of Disease Co-occurrence Patterns from Electronic Healthcare Reimbursement Claims Data

Effective public health surveillance is important for national secu- rity. With novel emerging infectious diseases being reported across different parts of the world, there is a need to build effective bio- surveillance systems that can track, monitor and report such events in a timely manner. Additionally, there is a need to identify sus- ceptible geographic regions/populations where these diseases may have a significant impact and design preemptive strategies to tackle them. With the digitization of health related information through electronic health records (EHR) and electronic healthcare claim re- imbursements (eHCR), there is a tremendous opportunity to ex- ploit these datasets for public health surveillance. In this paper, we present our analysis on the use of eHCR data for bio-surveillance by studying the 2009-2010 H1N1 pandemic flu season. We present a novel approach to extract spatial and temporal patterns of flu in- cidence across the United States (US) from eHCRs and find that a small, but distinct set of break-out patterns govern the flu and asthma incidence rates across the entire country. Further, we ob- serve a distinct temporal lag in the onset of flu when compared to asthma across geographic regions in the US. The patterns extracted from the data collectively indicate how these break-out patterns are coupled, even though the flu represents an infectious disease whereas asthma represents a typical chronic condition. Taken to- gether, our approach demonstrates how mining eHCRs can provide novel insights in tackling public health concerns.

data analytics↗
DOE OSTI2022

Slip velocity boundary conditions for the lattice Boltzmann modeling of microchannel flows

Abstract Slip flows in ducts are important in numerous engineering applications, most notably in microchannel flows. Compared to the standard no‐slip Dirichlet condition, the case of slip formulates as a Robin‐type condition for the fluid tangential velocity. Such an increase in mathematical complexity is accompanied by a more challenging numerical transcription. The present work concerns with this topic, addressing the modeling of the slip velocity boundary condition in the lattice Boltzmann method (LBM) applied to steady slow viscous flows inside ducts of nontrivial shapes. As novelty, we extend the newly revised local second‐order boundary (LSOB) Dirichlet fluid flow method [ Philos. Trans. R. Soc. A 378, 20190404 (2020)] to implement the slip velocity condition within the two‐relaxation‐time (TRT) framework. The LSOB follows an in‐node philosophy where its operation principle seeks to explicitly reconstruct the unknown boundary populations in the form of a third‐order accurate Chapman–Enskog expansion, where the wall slip condition is built‐in as a normal Taylor‐type condition. The key point of this approach is that the required first‐ and second‐order momentum derivatives, rather than computed through nonlocal finite difference approximations, are locally determined through a simple local linear algebra procedure, whose formulation is particularly aided by the TRT symmetry argument. To express the obtained derivatives, two approaches are considered, called and , which operate with node and wall variables, respectively. These two formulations are developed to prescribe the physical slip condition over plane and curved walls, including the corners. Their consistency and accuracy characteristics are examined against alternative linkwise strategies to impose the wall slip velocity, such as the kinetic‐based diffusive bounce‐back scheme, the central linear interpolation slip scheme, and the multireflection slip scheme. The several slip schemes are tested over different 3D microchannel configurations, with walls not conforming with the LBM uniform mesh. Numerical tests confirm the advanced accuracy characteristics of the proposed LSOB slip boundary scheme, revealing the added challenge of the wall slip modeling, and that parabolic accuracy is a necessary requirement to reach second‐order accuracy within this problem class.

Silva, Goncalo↗
NASA NTRS1973

The investigation of critical burning of fuel droplets

The combustion and evaporation of liquid fuels at high pressures were investigated. Particular emphasis was placed on conditions where the liquid surface approaches the thermodynamic critical point during combustion. The influence of transient effects on a burning liquid fuel was also investigated through both analysis and measurements of the response of liquid monopropellant combustion to imposed pressure oscillations. Work was divided into four phases (1) Droplet combustion at high pressures, which consider both measurement and analysis of the porous sphere burning rate of liquids in a natural convection environment at elevated pressure. (2) High pressure droplet burning in combustion gases, which involved steady burning and evaporation of liquids from porous spheres in a high pressure environment that simulates actual combustion chamber conditions. (3) Liquid strand combustion, which considered the burning rate, the state of the liquid surface and the liquid phase temperature distribution of a burning liquid monopropellant column over a range of pressures. (4) Oscillatory combustion, which was a theoretical and experimental investigation of the response of a burning liquid monopropellant to pressure oscillations.

Allison, C. B.↗
DOE OSTI2021

Decarbonization of Residential Building Energy Supply: Impact of Cogeneration System Performance on Energy, Environment, and Economics

Electrical and thermal loads of residential buildings present a unique opportunity for onsite power generation, and concomitant thermal energy generation, storage, and utilization, to decrease primary energy consumption and carbon dioxide intensity. This approach also improves resiliency and ability to address peak load burden effectively. Demand response programs and grid-interactive buildings are also essential to meet the energy needs of the 21st century while addressing climate impact. Given the significance of the scale of building energy consumption, this study investigates how cogeneration systems influence the primary energy consumption and carbon footprint in residential buildings. The impact of onsite power generation capacity, its electrical and thermal efficiency, and its cost, on total primary energy consumption, equivalent carbon dioxide emissions, operating expenditure, and, most importantly, thermal and electrical energy balance, is presented. The conditions at which a cogeneration approach loses its advantage as an energy efficient residential resource are identified as a function of electrical grid’s carbon footprint and primary energy efficiency. Compared to a heat pump heating system with a coefficient of performance (COP) of three, a 0.5 kW cogeneration system with 40% electrical efficiency is shown to lose its environmental benefit if the electrical grid’s carbon dioxide intensity falls below 0.4 kg CO 2 per kWh electricity.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2020

Calculation of electron-ion temperature equilibration rates and friction coefficients in plasmas and liquid metals using quantum molecular dynamics

In this work, we discuss a method to calculate with quantum molecular dynamics simulations the rate of energy exchanges between electrons and ions in two-temperature plasmas, liquid metals, and hot solids. Promising results from this method were recently reported for various materials and physical conditions. Like other ab initio calculations, the approach offers a very useful comparison with the experimental measurements and permits an extension into conditions not covered by the experiments. The energy relaxation rate is related to the friction coefficients felt by individual ions due to their nonadiabatic interactions with electrons. Each coefficient satisfies a Kubo relation given by the time integral of the autocorrelation function of the interaction force between an ion and the electrons. These Kubo relations are evaluated using the output of quantum molecular dynamics calculations in which electrons are treated in the framework of finite-temperature density functional theory. The calculation presents difficulties that are unlike those encountered with the Kubo formulas for the electrical and thermal conductivities. In particular, the widely used Kubo-Greenwood approximation is inapplicable here. Indeed, the friction coefficients and the energy relaxation rate diverge in this approximation since it does not properly account for the electronic screening of electron-ion interactions. The inclusion of screening effects considerably complicates the calculations. We discuss the physically motivated approximations we applied to deal with these complications in order to investigate a widest range of materials and physical conditions. Unlike the standard method used for the electronic conductivities, the Kubo formulas are evaluated directly in the time domain and not in the energy domain, which spares one from needing to introduce an extraneous undetermined numerical parameter to account for the discrete character of the numerical density of states. We highlight interesting properties of the energy relaxation rate not shared by other electronic properties, in particular its self-averaging character. We then present a detailed parametric and convergence study with the numerical parameters, including the system size, the number of bands and k-points, and the physical approximations for the dielectric function and the exchange-correlation energy.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Toward a Universal Model of Hyporheic Exchange and Nutrient Cycling in Streams

In this paper we demonstrate that several ubiquitous hyporheic exchange mechanisms can be represented simply as a one-dimensional diffusion process, where the diffusivity decays exponentially with depth into the streambed. Based on a meta-analysis of 106 previously published laboratory measurements of hyporheic exchange (capturing a range of bed morphologies, hydraulic conditions, streambed properties, and experimental approaches) we find that the reference diffusivity and mixing length-scale are functions of the permeability Reynolds Number and Schmidt Number. These dimensionless numbers, in turn, can be estimated for a particular stream from the median grain size of the streambed and the stream's depth, slope, and temperature. Application of these results to a seminal study of nitrate removal in 72 headwater streams across the United States, reveals: (a) streams draining urban and agricultural landscapes have a diminished capacity for in-stream and in-bed mixing along with smaller subsurface storage zones compared to streams draining reference landscapes; (b) under steady-state conditions nitrate uptake in the streambed is primarily biologically controlled; and (c) median reaction timescales for nitrate removal in the hyporheic zone are 0.5 and 20 hr for uptake by assimilation and denitrification, respectively. While further research is needed, the simplicity and extensibility of the framework described here should facilitate cross-disciplinary discussions and inform reach-scale studies of pollutant fate and transport and their scale-up to watersheds and beyond.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Deep Learning Advances Arctic River Water Temperature Predictions

The accelerated warming in the Arctic poses serious risks to freshwater ecosystems by altering streamflow and river thermal regimes. However, limited research on Arctic River water temperatures exists due to data scarcity and the absence of robust methodologies, which often focus on large, major river basins. To address this, we leveraged the newly released, extensive AKTEMP data set and advanced machine learning techniques to develop a Long Short-Term Memory (LSTM) model. By incorporating ERA5-Land reanalysis data and integrating physical understanding into data-driven processes, our model advanced river water temperature predictions in ungauged, snow- and permafrost-affected basins in Alaska. Our model outperformed existing approaches in high-latitude regions, achieving a median Nash-Sutcliffe Efficiency of 0.95 and root mean squared error of 1.0°C. The LSTM model learned air temperature, soil temperature, solar radiation, and thermal radiation—factors associated with energy balance—were the most important drivers of river temperature dynamics. Soil moisture and snow water equivalent were highlighted as critical factors representing key processes such as thawing, melting, and groundwater contributions. Glaciers and permafrost were also identified as important covariates, particularly in seasonal river water temperature predictions. Our LSTM model successfully captured the complex relationships between hydrometeorological factors and river water temperatures across varying timescales and hydrological conditions. This scalable and transferable approach can be potentially applied across the Arctic, offering valuable insights for future conservation and management efforts.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1998

Approaches in the Determination of Plant Nutrient Uptake and Distribution in Space Flight Conditions

The effective growth and development of vascular plants rely on the adequate availability of water and nutrients. Inefficiency in either the initial absorption, transportation, or distribution of these elements are factors which may impinge on plant structure and metabolic integrity. The potential effect of space flight and microgravity conditions on the efficiency of these processes is unclear. Limitations in the available quantity of space-grown plant material and the sensitivity of routine analytical techniques have made an evaluation of these processes impractical. However, the recent introduction of new plant cultivating methodologies supporting the application of radionuclide elements and subsequent autoradiography techniques provides a highly sensitive investigative approach amenable to space flight studies. Experiments involving the use of gel based 'nutrient packs' and the nuclides Ca45 and Fe59 were conducted on the Shuttle mission STS-94. Uptake rates of the radionuclides between ground and flight plant material appeared comparable.

Heyenga, A. G.↗
NASA NTRS2000

Approaches in the determination of plant nutrient uptake and distribution in space flight conditions

The effective growth and development of vascular plants rely on the adequate availability of water and nutrients. Inefficiency in either the initial absorption, transportation, or distribution of these elements are factors which impinge on plant structure and metabolic integrity. The potential effect of space flight and microgravity conditions on the efficiency of these processes is unclear. Limitations in the available quantity of space-grown plant material and the sensitivity of routine analytical techniques have made an evaluation of these processes impractical. However, the recent introduction of new plant cultivating methodologies supporting the application of radionuclide elements and subsequent autoradiography techniques provides a highly sensitive investigative approach amenable to space flight studies. Experiments involving the use of gel based 'nutrient packs' and the radionuclides calcium-45 and iron-59 were conducted on the Shuttle mission STS-94. Uptake rates of the radionuclides between ground and flight plant material appeared comparable.

manned↗
NASA NTRS2002

Probabilistic Fatigue: Computational Simulation

Fatigue is a primary consideration in the design of aerospace structures for long term durability and reliability. There are several types of fatigue that must be considered in the design. These include low cycle, high cycle, combined for different cyclic loading conditions - for example, mechanical, thermal, erosion, etc. The traditional approach to evaluate fatigue has been to conduct many tests in the various service-environment conditions that the component will be subjected to in a specific design. This approach is reasonable and robust for that specific design. However, it is time consuming, costly and needs to be repeated for designs in different operating conditions in general. Recent research has demonstrated that fatigue of structural components/structures can be evaluated by computational simulation based on a novel paradigm. Main features in this novel paradigm are progressive telescoping scale mechanics, progressive scale substructuring and progressive structural fracture, encompassed with probabilistic simulation. These generic features of this approach are to probabilistically telescope scale local material point damage all the way up to the structural component and to probabilistically scale decompose structural loads and boundary conditions all the way down to material point. Additional features include a multifactor interaction model that probabilistically describes material properties evolution, any changes due to various cyclic load and other mutually interacting effects. The objective of the proposed paper is to describe this novel paradigm of computational simulation and present typical fatigue results for structural components. Additionally, advantages, versatility and inclusiveness of computational simulation versus testing are discussed. Guidelines for complementing simulated results with strategic testing are outlined. Typical results are shown for computational simulation of fatigue in metallic composite structures to demonstrate the versatility of this novel paradigm in predicting a priori fatigue life.

Chamis, Christos C.↗
DOE OSTI2020

Nanoscale Mass Spectrometry Multimodal Imaging via Tip-Enhanced Photothermal Desorption

Materials ranging from adhesives, pharmaceuticals, lubricants, and personal care products are traditionally studied using macroscopic characterization techniques. However, their functionality is in reality defined by details of chemical organization on often noncrystalline matter with characteristic length scales on the order of microns to nanometers. Additionally, these materials are traditionally difficult to analyze using standard vacuum-based approaches that provide nanoscale chemical characterization due to their volatile and beam-sensitive nature. Therefore, approaches that operate under ambient conditions need to be developed that allow probing of nanoscale chemical phenomena and correlated functionality. Here, we demonstrate a tool for probing and visualizing local chemical environments and correlating them to material structure and functionality using advanced multimodal chemical imaging on a combined atomic force microscopy (AFM) and mass spectrometry (MS) system using tip-enhanced photothermal desorption with atmospheric pressure chemical ionization (APCI). We demonstrate enhanced performance metrics of the technique for correlated imaging and point sampling and illustrate the applicability for the analysis of trace chemicals on a human hair, additives in adhesives on paper, and pharmaceuticals samples notoriously difficult to analyze in a vacuum environment. Overall, this approach of correlating local chemical environments to structure and functionality is key to advancing research in many fields ranging from biology, to medicine, to material science.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2003

Investigations of Mechanisms Associated with Nucleate Boiling Under Microgravity Conditions

In this work a building block type of approach is used so that a basic understanding of the processes that contribute to nucleate boiling heat fluxes under microgravity conditions can be developed. This understanding will lead to development of a mechanistic model for nucleate boiling heat transfer which could eventually be used as a design tool in space applications. Task Description Task 1: Fabrication of the Experimental Setup. Under this task, the test section and liquid holding and viewing chambers will be fabricated. Artificial cylinder cavities will be formed on silicon wafers. A single cavity and two or four cavities, with a prescribed spacing and size, will be formed. The desired nucleation wall superheat will be used to determine the size of the mouth of the cavities. Task 2: Experiments. The basic experiments for flow and temperature field around single and multiple (2 or 4 separated or merged bubbles growing on downward facing or inclined surfaces) will be carried out under normal gravity conditions. The experiments will be conducted at one atmosphere pressure, but liquid subcooling will be varied from 0 to 30C. Water and PF-5050 will be used as test liquids. Task 3: Analytical/Numerical Models. In this task, transient temperature and flow field in vapor and liquid will be determined during growth of a single bubble. Analysis will include the evolution of the vapor-liquid interface and development of microlayer underneath the bubbles. For merged bubbles, detailed calculations of flow and temperature field will be carried out for transient shapes of vapor stems supporting a large bubble and the corresponding evaporation rate. Flow and temperature field for a bubble sliding along a heated wall will also be determined. Microgravity conditions will be simulated and a framework of a numerical tool for prediction of nucleate boiling heat fluxes under microgravity conditions will be developed. Task 4: Experiments in a KC-135. To understand bubble growth and detachment behavior of single or large merged bubbles, boiling experiments will be conducted under low gravity (10-2 g) conditions of the aircraft. In these experiments, 'designed' surfaces will be used. Visual observations and heat transfer data will be taken, but holography will not be used. The apparatus used for laboratory experiments will also be employed for experiments in the aircraft. Task 5: Experiments in the Space Shuttle. Effort will be devoted for defining a boiling experiment to be conducted on a 'designed' surface. The experiment will provide microgravity data on bubble growth and departure. These data are needed for development of a credible model for nucleate boiling heat fluxes under microgravity conditions. The heat transfer data will also be obtained and will be used to validate the models.

Dhir, Vijay K.↗
DOE OSTI2024

Towards Energy–Efficient Direct Air Capture with Photochemically–Driven CO 2 Release and Solvent Regeneration

The intensive energy demands associated with solvent regeneration and CO 2 release in current direct air capture (DAC) technologies makes their deployment at the massive scales (GtCO 2 /year) required to positively impact the climate economically unfeasible. This challenge underscores the critical need to develop new DAC processes with significantly reduced energy costs. Recently, we developed a new approach to photochemically drive efficient release of CO 2 through an intermolecular proton transfer reaction by exploiting the unique properties of an indazole metastable-state photoacid (mPAH), opening a new avenue towards energy efficient on-demand CO 2 release and solvent regeneration using abundant solar energy instead of heat. In this Concept Article, we will describe the principle of our photochemically-driven CO 2 release approach for solvent-based DAC systems, discuss the essential prerequisites and conditions to realize this cyclable CO 2 release chemistry under ambient conditions. We outline the key findings of our approach, discuss the latest developments from other research laboratories, detail approaches used to monitor DAC systems in situ, and highlight experimental procedures for validating its feasibility. Finally, we conclude with a summary and outlook into the immediate challenges that must be addressed in order to fully exploit this novel photochemically-driven approach to DAC solvent regeneration.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

A streamlined approach to characterize microalgae strains for biomass productivity under dynamic climate simulation conditions

Screening microalgae strains under static light and temperature flask conditions cannot directly quantify the biomass productivities of algae growing in the dynamically fluctuating light and temperature conditions of outdoor ponds. In this effort, we describe a testing pipeline that screens for productivity under climate simulated conditions. A validated, miniaturized Laboratory Environmental Algae Pond Simulator (mini-LEAPS) photobioreactor was used to determine optimal medium salinities and biomass productivities of cold-tolerant microalgae collected from Arctic, subarctic, Antarctic, and subalpine habitats. Strains characterized in this effort include: Chlorella antarctica UTEX1959, Chlorella sp. UTEXSNO69, Chloromonas rosae UTEXSNO11, Phaeodactylum tricornutum UTEX646, and Stichococcus minutus CCALA727. Observed productivities of the characterized strains ranged from 1.74 ± 0.25 to 8.18 ± 0.81 g m –2 day –1 (as ash-free dry weight). For each strain, a temperature tolerance profile was generated to identify the most appropriate season (s) for cultivation. The two most promising strains, Chlorella sp. UTEX SNO69 and P. tricornutum UTEX646, were tested alongside the DISCOVR winter benchmark strain Monoraphidium minutum 26B-AM in outdoor open ponds at the PNNL Algae Testbed (PAT) in Arizona. Further, under cold-season outdoor pond conditions, Chlorella sp. UTEXSNO69 achieved average areal biomass productivities of 8.21 ± 0.50 g m –2 day –1 , not significantly different from that of the benchmark strain (8.52 ± 0.43 g m –2 day –1 , p > 0.05). Under spring outdoor pond conditions, P. tricornutum UTEX646 achieved average areal biomass productivities 10.34 ± 0.27 g m –2 day –1 , not significantly different from that of the benchmark (10.07 ± 0.50 g m –2 day –1 ) under the tested conditions (p > 0.05). The streamlined pipeline was thus demonstrated to successfully characterize productive microalgae strains for outdoor deployment by weeding out algae strains that were not productive under the tested dynamic light and temperature conditions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2014

Multi-center semi-empirical quantum models for carbon under extreme thermodynamic conditions

We report on the development of many-body density functional tight binding (DFTB) models for carbon, which include either explicit or implicit calculation of multi-center terms in the Hamiltonian. Here, we show that all of our methods yield accurate eigenstates and eigenfunctions for both ambient diamond and transitions to molten, metallic states. We then determine a three-body repulsive energy to compute accurate equation of state and structural properties for carbon under these conditions. Our results indicate a straightforward approach by which many-body effects can be included in DFTB, thus extending the method to a wide variety of systems and thermodynamic conditions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗