Calculation of functionals of matrices arising in solid state physics and quantum chemistry
Analytic function calculation of matrices in solid state physics and quantum chemistry
ANALYTIC FUNCTION↗
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Results for “physical and analytical chemistry”
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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Studies concerning the chemical state of carbon, nitrogen and oxygen in alkali metals
Physical and analytical chemistry of carbon, nitrogen, and oxygen in alkali metals
OXYGEN↗
Development of static system procedures to study aquatic biofilms and their responses to disinfection and invading species
The microbial ecology facility in the Analytical and Physical Chemistry Branch at Marshall Space Flight Center is tasked with anticipation of potential microbial problems (and opportunities to exploit microorganisms) which may occur in partially closed systems such as space station/vehicles habitats and in water reclamation systems therein, with particular emphasis on the degradation of materials. Within this context, procedures for microbial biofilm research are being developed. Reported here is the development of static system procedures to study aquatic biofilms and their responses to disinfection and invading species. Preliminary investigations have been completed. As procedures are refined, it will be possible to focus more closely on the elucidation of biofilm phenomena.
Smithers, G. A.↗
Interdisciplinary materials research including fundamental physics and chemistry of materials, environmental effects and related problems Semiannual progress report, 1 Sep. 1965 - 28 Feb. 1966
Interdisciplinary materials research including fundamental physics and chemistry of materials, environmental effects, and related problems
PHYSICAL CHEMISTRY↗
Some considerations on velocity vector accuracy in dust trajectory analysis
The relative contributions of comets and asteroids to the reservoir of dust in the interplanetary medium is not known. There are direct observations of dust released from comets and there is evidence to associate the IRAS dust bands with possible collisions of asteroids in the main belt. A means towards sorting out the parent sources has been proposed in the establishment of a dust collector in orbit about the Earth. The purpose of such a facility would be to collect not only cosmic dust particles intact but also the state vectors, as they arrive at the detector, the idea being that one may combine analytical laboratory analysis of the physics and chemistry of the captured particles with orbital data in order to help distinguish between bodies and identify parent bodies. The theoretical study of dust particle orbits in the solar system takes on greatly more importance if we use collected trajectory data. The orbital motion of dust when radiation and forces alone are acting is well understood. When gravitational forces due to the planets are included, the motion can become quite complex. In order to characterize the orbits of particles as they crossed the Earth's orbits, a study of the long-time dust orbital evolution was undertaken. We have considered various parameters associated with these dust orbits to see if one may in a general way discriminate between particles evolved from comets and asteroids. We proceed in this study as we have done previously. That is, we considered the dust particles as ideal black bodies, of density 1 gm/cc, spherical, with radii 10-100 microns. Particles of this size are affected by radiation forces, photon pressure, and Poynting-Robertson drag. Account was also taken of solar wind drag, which amounts to about 30 percent of the Poynting-Robertson drag negligible. The gravitational forces due to the planets are included, unlike in our previous study; the planetary orbits are those of true n-body interaction so that the possibility of secular resonance is included. Our method was to calculate explicitly by a numerical procedure the orbits of dust particles after they left their parent bodies. The motion is determined numerically with the implicit Runge-Kutta integrator using Gauss-Radau spacings.
Jackson, A. A.↗
Earth materials research: Report of a Workshop on Physics and Chemistry of Earth Materials
The report concludes that an enhanced effort of earth materials research is necessary to advance the understanding of the processes that shape the planet. In support of such an effort, there are new classes of experiments, new levels of analytical sensitivity and precision, and new levels of theory that are now applicable in understanding the physical and chemical properties of geological materials. The application of these capabilities involves the need to upgrade and make greater use of existing facilities as well as the development of new techniques. A concomitant need is for a sample program involving their collection, synthesis, distribution, and analysis.
Source record↗
Diffusive isothermal partitioning in a layered medium with geologic applications
The diffusive isothermal partitioning of solute in a layered two-phase material has been analyzed to help elucidate the phenomenon of solute partitioning in multiphase lunar and terrestrial materials and to estimate the cooling history of samples. After reviewing the physical chemistry of partitioning and the case of an infinite one-dimensional diffusion couple, we solve in analytic form the case of a finite one-dimensional couple. The solution can be used to estimate cooling histories or to interpret laboratory experiments on partitioning. A sample calculation is included.
Hopper, R. W.↗
Experimental And Numerical Evaluation Of Gaseous Agents For Suppressing Cup-Burner Flames In Low Gravity
Longer duration missions to the moon, to Mars, and on the International Space Station (ISS) increase the likelihood of accidental fires. NASA's fire safety program for human-crewed space flight is based largely on removing ignition sources and controlling the flammability of the material on-board. There is ongoing research to improve the flammability characterization of materials in low gravity; however, very little research has been conducted on fire suppression in the low-gravity environment. Although the existing suppression systems aboard the Space Shuttle (halon 1301, CF3Br) and the ISS (CO2 or water-based form) may continue to be used, alternative effective agents or techniques are desirable for long-duration missions. The goal of the present investigation is to: (1) understand the physical and chemical processes of fire suppression in various gravity and O2 levels simulating spacecraft, Mars, and moon missions; (2) provide rigorous testing of analytical models, which include detailed combustion-suppression chemistry and radiation sub-models, so that the model can be used to interpret (and predict) the suppression behavior in low gravity; and (3) provide basic research results useful for advances in space fire safety technology, including new fire-extinguishing agents and approaches.
Takahashi, Fumiaki↗
An innovative approach to the development of a portable unit for analytical flame characterization in a microgravity environment
The availability of manned laboratory facilities in space offers wonderful opportunities and challenges in microgravity combustion science and technology. In turn, the fundamentals of microgravity combustion science can be studied via spectroscopic characterization of free radicals generated in flames. The laser-induced fluorescence (LIF) technique is a noninvasive method of considerable utility in combustion physics and chemistry suitable for monitoring not only specific species and their kinetics, but it is also important for imaging of flames. This makes LIF one of the most important tools for microgravity combustion science. Flame characterization under microgravity conditions using LIF is expected to be more informative than other methods aimed at searching for effects like pumping phenomenon that can be modeled via ground level experiments. A primary goal of our work consisted in working out an innovative approach to devising an LIF-based analytical unit suitable for in-space flame characterization. It was decided to follow two approaches in tandem: (1) use the existing laboratory (non-portable) equipment and determine the optimal set of parameters for flames that can be used as analytical criteria for flame characterization under microgravity conditions; and (2) use state-of-the-art developments in laser technology and concentrate some effort in devising a layout for the portable analytical equipment. This paper presents an up-to-date summary of the results of our experiments aimed at the creation of the portable device for combustion studies in a microgravity environment, which is based on a portable UV tunable solid-state laser for excitation of free radicals normally present in flames in detectable amounts. A systematic approach has allowed us to make a convenient choice of species under investigation, as well as the proper tunable laser system, and also enabled us to carry out LIF experiments on free radicals using a solid-state laser tunable in the UV.
Dubinskiy, Mark A.↗
Presolar Organic Globules in Astromaterials
Presolar grains were identified in meteorite residues 20 years ago based on their exotic isotopic compositions [1]. Their study has provide new insights into stellar evolution and the first view of the original building blocks of the solar system. Organic matter in meteorites and IDPs is highly enriched in D/H and N-15/N-14 at micron scales, possibly due to presolar organic grains [2-4]. These anomalies are ascribed to the partial preservation of presolar cold molecular cloud material. Identifying the carriers of these anomalies and elucidating their physical and chemical properties may give new views of interstellar chemistry and better understanding of the original components of the protosolar disk. However, identifying the carriers has been hampered by their small size and the inability to chemically isolate them. Thanks to major advances in nano-scale analytical techniques and advanced sample preparation, we were able to show that in the Tagish Lake meteorite, the principle carriers of these isotopic anomalies are sub-microns, hollow organic globules [5]. The organic globules likely formed by photochemical processing of organic ices in a cold molecular cloud or the outermost regions of the protosolar disk [5]. Organic globules with similar physical, chemical, and isotopic properties are also recently found from Bells CM2 carbonaceous chondrite, in IDPs [6] and in the comet Wild-2 samples returned by Stardust [7]. These results support the view that microscopic organic grains were widespread constituents of the protoplanetary disk. Their exotic isotopic compositions trace their origins to the outermost portions of the protosolar disk or a presolar cold molecular cloud.
Nakamura-Messenger, K.↗
Combustion Fundamentals Research
The various physical processes that occur in the gas turbine combustor and the development of analytical models that accurately describe these processes are discussed. Aspects covered include fuel sprays; fluid mixing; combustion dynamics; radiation and chemistry and numeric techniques which can be applied to highly turbulent, recirculating, reacting flow fields.
Source record↗
Great New Insights from Failed Experiments, Unanticipated Results and Embracing Controversial Observations
Experimental data and observations, whether telescopic or analytical, are never wrong, though data derived from such sources can be misinterpreted or applied inappropriately to derive conclusions that are incorrect. Given that nature always behaves according to the laws of physics and chemistry, rather than according to currently popular models and theories, experimental results should always be considered correct even when the results are far from those that one might initially expect. We discuss a number of cases where the results of experiments, even one carried out as a simple calibration measure, produced wildly different results that generally required many years of effort or contemplation to understand. On the positive side, exploration of the circumstances that produced the errant results often led to new and interesting insights concerning processes that might occur in natural environments and that were well worth the effort involved. Specifically, we show how an experiment that "failed" due to a broken conductor led to experiments that made the first refractory oxide solids containing mass independently fractionated oxygen isotopes and to 1998 predictions of the oxygen isotopic composition of the sun that were confirmed by the analysis of Genesis samples in 2011. We describe a calibration experiment that unexpectedly produced single magnetic domain iron particles. We discuss how tracking down a persistent source of "contamination" in experiments intended to produce amorphous iron and magnesium silicate smokes led to a series of studies on the synthesis of carbonaceous grain coatings that turn out to be very efficient Fischer-Tropsch catalysts and have great potential for trapping the planetary noble gases found in meteorites. We describe how models predicting the instability of silicate grains in circumstellar environments spurred new measurements of the vapor pressure of SiO partially based on previous experiments showing unexpected but systematic non-equilibrium behavior instead of the anticipated equilibrium products resembling meteoritic minerals. We trace the process that led from observations of the presence of crystalline minerals detected in the comae of some comets to the 1999 prediction of large-scale circulation of materials from the hot, innermost regions of the solar nebula out to the cold dark nebular environments where comets form. This large-scale circulation was ultimately confirmed by analyses of highly refractory Stardust samples collected from the Kuiper Belt Comet Wild 2. Finally we discuss a modern and still unresolved conflict between the assumptions built into three well known processes: the CO Self Shielding Model for mass independent isotopic fractionation of oxygen in solar system solids, rapid and thorough mixing within the solar nebula, and the efficient conversion of CO into organic coatings and volatiles on the surfaces of nebular grains via Fischer-Tropsch-type processes.
controversial↗
Presolar Organic Globules in Tagish Lake Meteorite, and other Astromaterials
Presolar grains were identified in meteorite residues 20 years ago based on their exotic isotopic compositions. Their study has provide new insights into stellar evolution and the first view of the original building blocks of the solar system. Organic matter in meteorites and IDPs is highly enriched in D/H and N-15/N-14 at micrometer scales, possibly due to presolar organic grains. These anomalies are ascribed to the partial preservation of presolar cold molecular cloud material. Identifying the carriers of these anomalies and elucidating their physical and chemical properties may give new views of interstellar chemistry and better understanding of the original components of the protosolar disk. However, identifying the carriers has been hampered by their small size and the inability to chemically isolate them. Thanks to immediate careful collection of Tagish Lake meteorite specimen, as well as major advances in nano-scale analytical techniques and advanced sample preparation, we were able to show that in the Tagish Lake meteorite, the principle carriers of these isotopic anomalies are sub-micrometer, hollow organic globules. The organic globules likely formed by photochemical processing of organic ices in a cold molecular cloud or the outermost regions of the protosolar disk. Organic globules with similar physical, chemical, and isotopic properties are also recently found from Bells CM2 carbonaceous chondrite, in IDPs and in the comet Wild-2 samples returned by Stardust. These results support the view that microscopic organic grains were widespread constituents of the protoplanetary disk. Their exotic isotopic compositions trace their origins to the outermost portions of the protosolar disk or a presolar cold molecular cloud.
Nakamura-Messenger, K.↗
Biology and the Exploration of Mars
Until recent years the origin of life and its possible occurrence elsewhere in the universe have been matters for speculation only. The rapid growth of molecular biology since 1940 has, to be sure, made it possible to discuss life's origins in far more precise and explicit terms than was possible earlier; and the subject entered a new experimental phase in the 1950's with successful abiogenic synthesis of important biochemical substances in conditions simulating the presumptive environment of the primitive Earth. But the real transformation that the subject has undergone stems from the spectacular growth of space technology in the last decade. The possibility of life's origin and occurrence on planets other than ours is no longer limited to idle speculation: it has entered the realm of the testable, of science in the strict sense. Given the rockets now available, and especially those available by 1969, it has become fully realistic to consider plans for the biological exploration of Mars. The study that this report seeks to interpret was initiated in June, 1964, by the Space Science Board of the National Academy of Sciences to examine this possibility. The working group comprised 36 people representing a broad spectrum of scientific interests: evolutionary biology, genetics, microbiology, biochemistry and molecular biology, animal physiology, soil chemistry, organic chemistry, planetary astronomy, geochemistry, and theoretical physics. The participants included some with considerable prior involvement in problems of space exploration and others with none. Advice was also sought outside the group of immediate participants on the potentialities of selected analytical methods for the experimental study of extraterrestrial life and its environment. More than 30 individuals contributed in this fashion written assessments of techniques in which they were particularly well versed. Our task was to examine the scientific foundations and merits of the proposal to undertake a biological exploration of Mars. What are the potential scientific yields? How valuable, if attained, would they be? What, in fact, is the possibility of life occurring on Mars? And of our detecting it with available and foreseeable technology? What could be achieved by further astronomical work from Earth? by Martian fly-by missions? by Martian orbiters? and Martian Landers? What payloads would we recommend for planetary missions? What timing and over-all strategy would we recommend for Martian exploration were we to consider it worthwhile at all? In brief, the over-all purpose was to recommend to. the government, through the Academy's Space Science Board, whether or not a biological exploration of Mars should be included in the nation's space program over the next few decades; and, further, to outline what that program, if any, should be.
CONFERENCE↗
Physical and Chemical Aspects of Fire Suppression in Extraterrestrial Environments
A fire, whether in a spacecraft or in occupied spaces on extraterrestrial bases, can lead to mission termination or loss of life. While the fire-safety record of US space missions has been excellent, the advent of longer duration missions to Mars, the moon, or aboard the International Space Station (ISS) increases the likelihood of fire events, with more limited mission termination options. The fire safety program of NASA's manned space flight program is based largely upon the principles of controlling the flammability of on-board materials and greatly eliminating sources of ignition. As a result, very little research has been conducted on fire suppression in the microgravity or reduced-gravity environment. The objectives of this study are: to obtain fundamental knowledge of physical and chemical processes of fire suppression, using gravity and oxygen concentration as independent variables to simulate various extraterrestrial environments, including spacecraft and surface bases in Mars and moon missions; to provide rigorous testing of analytical models, which include comprehensive descriptions of combustion and suppression chemistry; and to provide basic research results useful for technological advances in fire safety, including the development of new fire-extinguishing agents and approaches, in the microgravity environment associated with ISS and in the partial-gravity Martian and lunar environments.
Takahashi, F.↗
Accelerated Simulation of Air Pollution Using NVIDIA RAPIDS
Atmospheric chemistry models are a central tool to study and forecast the impact of air pollution on the environment, vegetation, and human health. However, the numerical simulation of chemical kinetics is computationally expensive due to the stiffness of the system of ordinary differential equations that describes atmospheric chemistry. Here we present an alternative approach to the computation of atmospheric chemistry based on machine learning. Our training data set is produced using the NASA Goddard Earth Observing System (GEOS) model with GEOS-Chem chemistry, run on the NASA Center for Climate Simulation (NCCS) Discover supercomputing cluster on 384 Intel Xeon Haswell cores. This model spends more than 50% of total run time on solving atmospheric chemistry. The data set contains as input features the air pollution concentrations before solving the differential equations, together with some key physical parameters such as temperature and sun intensity. As target variables we define the air pollution concentrations after solving the differential equations. Using Dask-cuDF and Dask-XGBoost on the NVIDIA RAPIDS platform on 8 Tesla V100 GPUs, we generate from this training set gradient boosted decision tree models that can reproduce the simulation of chemical kinetics. We do this on the NCCS Advanced Data Analytics Platform (ADAPT) science cloud environment. Our application takes full advantage of recent advances in Dask-XGBoost, such as multi-node and multi-GPU scaling for distributed training with large data sets. The increase in training data size enabled by this is critical to capture the full range of chemical environments encountered across the globe and all annual seasons.The boosted tree models offer good predictability and show many of the features of the full chemistry reference simulation. Further improvements can be achieved through mass balance considerations and by accounting for error correlations. We incorporate the boosted tree models into the GEOS reference model using XGBoost's C API. This enables a seamless integration of the GPU trained models into GEOS-Chem, which is written in Fortran and optimized for use in a massively parallel CPU environment. We show the benefits of this approach and discuss the potential speedup of this machine learning accelerated atmospheric chemistry model.
Keller, Christoph A.↗
Generating Cryogenic Lunar Simulants Within the Planetary Exploration & Astromaterials Research Laboratory
The Planetary Exploration & Astromaterials Research Laboratory (PEARL) aims to provides capabilities for the creation of—and research on—cryogenic lunar regolith simulants (CRS) containing surface volatile analytes. CRS represent regolith samples that might be collected from lunar Permanently Shadowed Regions (PSRs) during future missions. Handling CRS requires procedural and engineering development due to extremely cold (i.e. ≤ - 196°C) working temperatures. However, there is an imperative to understand the physical and chemical alteration of samples during collection, transport, and curation processes throughout the Artemis missions. The chemistries that will be encountered within the PSRs need to be understood based upon prior mission data analysis. The ability to utilize these techniques provides future tests that could be relevant to planetary protection applications regarding future robotic sample return.
Lunar↗
A computer model for one-dimensional mass and energy transport in and around chemically reacting particles, including complex gas-phase chemistry, multicomponent molecular diffusion, surface evaporation, and heterogeneous reaction
Various chemically reacting flow problems highlighting chemical and physical fundamentals rather than flow geometry are presently investigated by means of a comprehensive mathematical model that incorporates multicomponent molecular diffusion, complex chemistry, and heterogeneous processes, in the interest of obtaining sensitivity-related information. The sensitivity equations were decoupled from those of the model, and then integrated one time-step behind the integration of the model equations, and analytical Jacobian matrices were applied to improve the accuracy of sensitivity coefficients that are calculated together with model solutions.
Cho, S. Y.↗