Cytochemical studies of planetary microorganisms - Explorations in exobiology Status report, 1 Oct. 1966 - 1 Apr. 1967
Cytochemical studies of planetary microorganisms explorations in exobiology
MICROORGANISM↗
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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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Identification and properties of molecular systems of potential use in solar-pumped lasers
The concepts and computational tools of theortical chemistry are used to investigate molecular properties needed in direct solar-pumped lasers. Compounds of the type RR'CXY, with R and R' organic groups, and X and Y halide atoms were identified as likely candidates because of their highly enhanced absorption coefficients over compounds with a single halide atom. The use of a combination of vibrational excitation followed by electronic excitation to enhance quantum yields at certain wavelengths is indicated. A self-consistent eikonal approximation to state-to-state transitions was tested for CH3I and is useful for other problems involving electronic energy and charge transfer. An approach to calculate potential energy surfaces and transition dipoles was developed which is based on the generation of eigenstates of the nonrelativisitc Hamiltonian followed by incorporation of the spin-orbit coupling by configuration interaction.
Micha, D. A.↗
CAG12 - A CSCM based procedure for flow of an equilibrium chemically reacting gas
The Conservative Supra Characteristic Method (CSCM), an implicit upwind Navier-Stokes algorithm, is extended to the numerical simulation of flows in chemical equilibrium. The resulting computer code known as Chemistry and Gasdynamics Implicit - Version 2 (CAG12) is described. First-order accurate results are presented for inviscid and viscous Mach 20 flows of air past a hemisphere-cylinder. The solution procedure captures the bow shock in a chemically reacting gas, a technique that is needed for simulating high altitude, rarefied flows. In an initial effort to validate the code, the inviscid results are compared with published gasdynamic and chemistry solutions and satisfactorily agreement is obtained.
Green, M. J.↗
The effects of finite rate chemical processes on high enthalpy nozzle performance - A comparison between SPARK and SEAGULL
The generalized chemistry version of the computer code SPARK is extended to include two higher-order numerical schemes, yielding fourth-order spatial accuracy for the inviscid terms. The new and old formulations are used to study the influences of finite rate chemical processes on nozzle performance. A determination is made of the computationally optimum reaction scheme for use in high-enthalpy nozzles. Finite rate calculations are compared with the frozen and equilibrium limits to assess the validity of each formulation. In addition, the finite rate SPARK results are compared with the constant ratio of specific heats (gamma) SEAGULL code, to determine its accuracy in variable gamma flow situations. Finally, the higher-order SPARK code is used to calculate nozzle flows having species stratification. Flame quenching occurs at low nozzle pressures, while for high pressures, significant burning continues in the nozzle.
Carpenter, M. H.↗
Overview presentation to SSTAC/ARTS Review Committee
An overview of the Materials and Structures Integrated Technology Plan (ITP) is presented in outline and graphic form. The base R&T funding and the Civil Space Program work breakdown structure is given. Current programs, state-of-the-art, and technology needs are described for each of several research areas including space materials, space structures and structural dynamics, aerothermal materials and structures, computational materials science and chemistry, power and propulsion materials, space environmental effects, thermal protection systems, and space debris.
Venneri, Samuel L.↗
Stabilization Mechanisms and Burning Rates of Cylindrical Burner Flames
A study is conducted of the structure and response of curved (but unstretched), cylindrically-symmetric 1D premixed flames from a cylindrical porous burner. The study has employed (1) activation-energy asymptotics with one-step reaction constant and constant properties; (2) a numerical computation which encompassed detailed chemistry and transport behavior, and (3) drop-tower microgravity tests. Attention was given to the relative importance of heat loss vs. flow divergence as the dominant mechanism for flame stabilization; the results show that, with increasing flow discharge rate, the dominant flame stabilization mechanism changes from heat loss to flow divergence.
Eng, J. A.↗
Molecular dynamics of the water liquid-vapor interface
The results of molecular dynamics calculations on the equilibrium interface between liquid water and its vapor at 325 K are presented. For the TIP4P model of water intermolecular pair potentials, the average surface dipole density points from the vapor to the liquid. The most common orientations of water molecules have the C2 nu molecular axis roughly parallel to the interface. The distributions are quite broad and therefore compatible with the intermolecular correlations characteristic of bulk liquid water. All near-neighbor pairs in the outermost interfacial layers are hydrogen bonded according to the common definition adopted here. The orientational preferences of water molecules near a free surface differ from those near rigidly planar walls which can be interpreted in terms of patterns found in hexagonal ice 1. The mean electric field in the interfacial region is parallel to the mean polarization which indicates that attention cannot be limited to dipolar charge distributions in macroscopic descriptions of the electrical properties of this interface. The value of the surface tension obtained is 132 +/- 46 dyn/cm, significantly different from the value for experimental water of 68 dyn/cm at 325 K.
NASA Center ARC↗
Theoretical IR spectra of ionized naphthalene
We report the results of a theoretical study of the effect of ionization on the IR spectrum of naphthalene, using ab initio molecular orbital theory. For that purpose we determined the structures, band frequencies, and intensities of neutral and positively ionized naphthalene. The calculated frequencies and intensities allowed an assignment of the most important bands appearing in the newly reported experimental spectrum of the positive ion. Agreement with the experimental spectrum is satisfactory enough to take into consideration the unexpected and important result that ionization significantly affects the intensities of most vibrations. A possible consequence on the interpretation of the IR interstellar emission, generally supposed to originate from polycyclic aromatic hydrocarbons (PAHs), is briefly presented.
Non-NASA Center↗
Mission leverage education: NSU/NASA innovative undergraduate model
The BEST Lab (Center for Excellence in Science Education), the Center for Materials Research (CMR), and the Chemistry, Mathematics, Physics, and Computer Science (CS) Departments at Norfolk State University (NSU) joined forces to implement MiLEN(2) IUM - an innovative approach tu integrate current and emerging research into the undergraduate curricula and train students on NASA-related fields. An Earth Observing System (EOS) mission was simulated where students are educated and trained in many aspects of Remote Sensing: detector physics and spectroscopy; signal processing; data conditioning, analysis, visualization; and atmospheric science. This model and its continued impact is expected to significantly enhance the quality of the Mathematics, Science, Engineering and Technology (MSET or SMET) educational experience and to inspire students from historically underrepresented groups to pursue careers in NASA-related fields. MiLEN(2) IUM will be applicable to other higher education institutions that are willing to make the commitment to this endeavor in terms of faculty interest and space.
Chaudhury, S. Raj↗
Electroactive polymers as artificial muscles - reality and challenges
For many years, electroactive polymers (EAP) received reIatively little attention due to the small number of available materials and their limited actuation capability. The recent emergence of EAP materials with large displacement response changed the potential capability and paradigms of these materials. The main attractive characteristic of EAP is their operational similarity to biological muscles, particularly their resilience and ability to induce large actuation strains. Even though the actuation force of existing EAP materials and their robustness require further improvement, there has already been a series of reported successes. The successful applications that were demonstrated include catheter steering element, miniature manipulator, dust-wiper, miniature robotic arm, and grippers. Some of the currently considered applications may be difficult to accomplish and it is important to scope the requirements to the level that current materials can address. Using EAP to replace existing actuators may be a difficult challenge and therefore it is highly desirable to identify a niche application where it would not need to compete with existing capabilities. The application of these materials as actuators to drive various manipulation, mobility and robotic devices involves multidiscipline including materials, chemistry, electro-mechanics, computers, electronics, etc. This paper reviews the current efforts and the expectations for the future.
Bar-Cohen, Yoseph↗
Application of First Principle Nickel System Battery Models to Aerospace Situations
Several battery models are under development at JPL based on first principles. The recent models are based on NiH2 and NiMH chemistries. Performance results and computation requirements are discussed.
batteries↗
Enhancing Long-Term Trend Simulation of OH Through the Synergy of Model Simulations and Aura Ozone Monitoring Instrument (OMI) NO 2 and HCHO Retrievals
During the last few years, tremendous progress has been made to develop an efficient parameterization module using agile machine learning techniques. The aim of this module is to provide dynamic response of the tropospheric hydroxyl radical (OH) to its major drivers, including trace gases, aerosols, clouds, and meteorology. This module, named ECCOH (pronounced “echo”) and implemented in NASA’s GEOS-5 global model, offers an unrealized opportunity to unravel the convoluted response of OH to its underlying drivers while approaching the accuracy of full-chemistry without incurring excessive computational costs, making it suitable for climate models. However, the accurate representation of OH in ECCOH poses challenges due to the lack of representation of some of its critical inputs such as the abundance of NO 2 and HCHO concentrations. As such, we leverage the well-characterized satellite observations of NO2 and HCHO columns from Aura OMI to enhance their representation in ECCOH using an optimal interpolation method for the time period of 2005 - present. We show how the inclusion of OMI information can affect the spatiotemporal variability and long-term trends of OH, CO, and CH 4 across the globe. Additionally, we underscore the necessity of obtaining high-fidelity information regarding tropospheric ozone from the southern hemisphere from space, a region currently lacking full verification in models, posing a challenge to get a reasonable amount of chemical sink for CH 4 .
OH↗
Mass spectrometry
A review of mass spectrometry in organic chemistry is given, dealing with advances in instrumentation and computer techniques, selected topics in gas-phase ion chemistry, and applications in such fields as biomedicine, natural-product studies, and environmental pollution analysis. Innovative techniques and instrumentation are discussed, along with chromatographic-mass spectrometric on-line computer techniques, mass spectral interpretation and management techniques, and such topics in gas-phase ion chemistry as electron-impact ionization and decomposition, photoionization, field ionization and desorption, high-pressure mass spectrometry, ion cyclotron resonance, and isomerization reactions of organic ions. Applications of mass spectrometry are examined with respect to bio-oligomers and their constituents, biomedically important substances, microbiology, environmental organic analysis, and organic geochemistry.
Burlingame, A. L.↗
Modeling Macro- and Micro-Scale Turbulent Mixing and Chemistry in Engine Exhaust Plumes
Simulation of turbulent mixing and chemical processes in the near-field plume and plume-vortex regimes has been successfully carried out recently using a reduced gas phase kinetics mechanism which substantially decreased the computational cost. A detailed mechanism including gas phase HOx, NOx, and SOx chemistry between the aircraft exhaust and the ambient air in near-field aircraft plumes is compiled. A reduced mechanism capturing the major chemical pathways is developed. Predictions by the reduced mechanism are found to be in good agreement with those by the detailed mechanism. With the reduced chemistry, the computer CPU time is saved by a factor of more than 3.5 for the near-field plume modeling. Distributions of major chemical species are obtained and analyzed. The computed sensitivities of major species with respect to reaction step are deduced for identification of the dominant gas phase kinetic reaction pathways in the jet plume. Both the near field plume and the plume-vortex regimes were investigated using advanced mixing models. In the near field, a stand-alone mixing model was used to investigate the impact of turbulent mixing on the micro- and macro-scale mixing processes using a reduced reaction kinetics model. The plume-vortex regime was simulated using a large-eddy simulation model. Vortex plume behind Boeing 737 and 747 aircraft was simulated along with relevant kinetics. Many features of the computed flow field show reasonable agreement with data. The entrainment of the engine plumes into the wing tip vortices and also the partial detrainment of the plume were numerically captured. The impact of fluid mechanics on the chemical processes was also studied. Results show that there are significant differences between spatial and temporal simulations especially in the predicted SO3 concentrations. This has important implications for the prediction of sulfuric acid aerosols in the wake and may partly explain the discrepancy between past numerical studies (that employed parabolic or temporal approximations) and the measured data. Finally to address the major uncertainty in the near-field plume modeling related to the plume processing of sulfur compounds and advanced model was developed to evaluate its impact on the chemical processes in the near wake. A comprehensive aerosol model is developed and it is coupled with chemical kinetics and the axisymmetric turbulent jet flow models. The integrated model is used to simulate microphysical processes in the near-field jet plume, including sulfuric acid and water binary homogeneous nucleation, coagulation, non-equilibrium heteromolecular condensation, and sulfur-induced soot activation. The formation and evolution of aerosols are computed and analyzed. The computed results show that a large number of ultra-fine (0.3--0.6 nm in radius) volatile HSO4 - HO embryos are generated in the near-field plume. These embryos further grow in size by self coagulation and condensation. Soot particles can be activated by both heterogeneous nucleation and scavenging of H2SO4-H2O aerosols. These activated soot particles can serve as water condensation nuclei for contrail formation. Conditions under which ice contrails can form behind aircrafts are studied. The sensitivities of the threshold temperature for contrail formation with respect to aircraft propulsion efficiency, relative humidity, and ambient pressure are evaluated. The computed aerosol properties for different extent of fuel sulfur conversion to S(VI) (SO3 and H2SO4) in engine are examined and the results are found to be sensitive to this conversion fraction.
Menon, Suresh↗
A two-phase restricted equilibrium model for combustion of metalized solid propellants
An Eulerian-Lagrangian two-phase approach was adopted to model the multi-phase reacting internal flow in a solid rocket with a metalized propellant. An Eulerian description was used to analyze the motion of the continuous phase which includes the gas as well as the small (micron-sized) particulates, while a Lagrangian description is used for the analysis of the discrete phase which consists of the larger particulates in the motor chamber. The particulates consist of Al and Al2O3 such that the particulate composition is 100 percent Al at injection from the propellant surface with Al2O3 fraction increasing due to combustion along the particle trajectory. An empirical model is used to compute the combustion rate for agglomerates while the continuous phase chemistry is treated using chemical equilibrium. The computer code was used to simulate the reacting flow in a solid rocket motor with an AP/HTPB/Al propellant. The computed results show the existence of an extended combustion zone in the chamber rather than a thin reaction region. The presence of the extended combustion zone results in the chamber flow field and chemical being far from isothermal (as would be predicted by a surface combustion assumption). The temperature in the chamber increases from about 2600 K at the propellant surface to about 3350 K in the core. Similarly the chemical composition and the density of the propellant gas also show spatially non-uniform distribution in the chamber. The analysis developed under the present effort provides a more sophisticated tool for solid rocket internal flow predictions than is presently available, and can be useful in studying apparent anomalies and improving the simple correlations currently in use. The code can be used in the analysis of combustion efficiency, thermal load in the internal insulation, plume radiation, etc.
Sabnis, J. S.↗
Computation of nonequilibrium viscous flows in arc-jet wind tunnel nozzles
The axisymmetric Navier-Stokes equations are numerically solved for air flows in converging-diverging conical nozzles. A nonequilibrium formulation with a two-temperature thermochemical model has been employed for vibrationally excited, partially dissociated and ionized air. Evaluations of the formulation is made through comparisons of the computed flow quantities with the experimental data obtained in expanding arc-jet nozzle flows. Two sets of experimental data obtained in conical nozzles with geometric exit-to-throat area ratios of 625 and 8100 cover reservoir pressures ranging from 5 to 95 atm and enthalpies from 5 to 10 MJ/kg. The computed results are in good agreement with local mass flux, Pitot pressure, and static wall pressure measurements at the nozzle exit. For low pressure reservoir conditions, comparisons of computations with the experimental data indicate that the wall catalycity is very important in predicting species mole fraction at the nozzle exit since gas phase chemistry is frozen. The current computations overpredict the atomic oxygen concentrations which in turn results in underprediction of the vibrational temperature.
Gokcen, Tahir↗
Development and application of the GIM code for the Cyber 203 computer
The GIM computer code for fluid dynamics research was developed. Enhancement of the computer code, implicit algorithm development, turbulence model implementation, chemistry model development, interactive input module coding and wing/body flowfield computation are described. The GIM quasi-parabolic code development was completed, and the code used to compute a number of example cases. Turbulence models, algebraic and differential equations, were added to the basic viscous code. An equilibrium reacting chemistry model and implicit finite difference scheme were also added. Development was completed on the interactive module for generating the input data for GIM. Solutions for inviscid hypersonic flow over a wing/body configuration are also presented.
Stainaker, J. F.↗
Theoretical study of thermodynamic properties and reaction rates of importance in the high-speed research program
One of the primary goals of NASA's high-speed research program is to determine the feasibility of designing an environmentally safe commercial supersonic transport airplane. The largest environmental concern is focused on the amount of ozone destroying nitrogen oxides (NO(x)) that would be injected into the lower stratosphere during the cruise portion of the flight. The limitations placed on NO(x) emission require more than an order of magnitude reduction over current engine designs. To develop strategies to meet this goal requires first gaining a fundamental understanding of the combustion chemistry. To accurately model the combustor requires a computational fluid dynamics approach that includes both turbulence and chemistry. Since many of the important chemical processes in this regime involve highly reactive radicals, an experimental determination of the required thermodynamic data and rate constants is often very difficult. Unlike experimental approaches, theoretical methods are as applicable to highly reactive species as stable ones. Also our approximation of treating the dynamics classically becomes more accurate with increasing temperature. In this article we review recent progress in generating thermodynamic properties and rate constants that are required to understand NO(x) formation in the combustion process. We also describe our one-dimensional modeling efforts to validate an NH3 combustion reaction mechanism. We have been working in collaboration with researchers at LeRC, to ensure that our theoretical work is focused on the most important thermodynamic quantities and rate constants required in the chemical data base.
Langhoff, Stephen↗