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All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Nuclear Data Sheets for A = 183

Evaluated nuclear structure and decay data for all nuclides with mass number A=183 (Yb, Lu, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl, Pb) are presented here. At, Po and Fr have not yet been observed, but for prediction of ground state and/or isomer properties see, e.g., 2015Bh08 (At, Fr), 2013Ba41 (Tl), 2013Ho05 (Po). This evaluation includes structure and decay data information available by 15 April 2015 and supersedes that by R.B. Firestone published in Nuclear Data Sheets65, 589 (1992) (literature cutoff 9 January 1991), and subsequent revisions by C.M. Baglin for {sup 183}Au in ENSDF database (literature cutoff 13 March 1999), {sup 183}Hg in Nuclear Data Sheets91, 117 (2000) (literature cutoff 25 September 2000), {sup 183}Tl in Nuclear Data Sheets95, 49 (2002) (literature cutoff 1 January 2002) and {sup 183}Pb in ENSDF (literature cutoff 6 January 2003). Since the prior Nuclear Data Sheets publication of this mass chain: {sup 183}Yb (2012Ku26) and {sup 183}Pb (2006An11, 2006Se18, 2007De09, 2009Se13) have been observed; our knowledge of high–spin states has been significantly expanded for {sup 183}Ta (2009Sh17), {sup 183}W (1999Sa60), {sup 183}Re (1998Ha51, 2001Sh41), {sup 183}Au (2002Jo18, 2005So01) and {sup 183}Tl (2001Mu26, 2004Ra28); a large amount of new structure information for {sup 183}W has been obtained from transfer reactions (1997Pr02, 2011Bo09), (n,n'γ) (1993Pr09) and thermal neutron capture (1993Pr09, 1997Pr02, 2011Bo09, 2014Hu02), as well as from the two–photon cascade study by 2005Su29.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Analysis of a macrophage carbamylated proteome reveals a function in post-translational modification crosstalk

Background. Lysine carbamylation is a biomarker of rheumatoid arthritis and kidney diseases. However, its cellular function is understudied due to the lack of tools for systematic analysis of this post-translational modification (PTM). Methods. We adapted a method to analyze carbamylated peptides by co-affinity purification with acetylated peptides based on the cross-reactivity of anti-acetyllysine antibodies. We also performed immobilized-metal affinity chromatography to enrich for phosphopeptides, which allowed us to obtain multi-PTM information from the same samples. Results. By testing the pipeline with RAW 264.7 macrophages treated with bacterial lipopolysaccharide, 7,299, 8,923 and 47,637 acetylated, carbamylated, and phosphorylated peptides were identified, respectively. Our analysis showed that carbamylation occurs on proteins from a variety of functions on sites with similar as well as distinct motifs compared to acetylation. To investigate possible PTM crosstalk, we integrated the carbamylation data with acetylation and phosphorylation data, leading to the identification 1,183 proteins that were modified by all 3 PTMs. Among these proteins, 54 had all 3 PTMs regulated by lipopolysaccharide and were enriched in immune signaling pathways, and in particular, the ubiquitin-proteasome pathway. We found that carbamylation of linear diubiquitin blocks the activity of the anti-inflammatory deubiquitinase OTULIN. Conclusions. Overall, our data show that anti-acetyllysine antibodies can be used for effective enrichment of carbamylated peptides. Moreover, carbamylation may play a role in PTM crosstalk with acetylation and phosphorylation, and that it is involved in regulating ubiquitination in vitro.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1992

The development of a turbulent junction vortex system

The growth and development of a horseshoe vortex system in an incompressible, three-dimensional turbulent junction flow were investigated experimentally. A streamlined cylinder mounted with its axis normal to a flat surface was used to generate the junction vortex flow. The flow environment was characterized by a body Reynolds number of 183,000, based on the leading edge diameter of the streamlined cylinder. The study included surface flow visualizations, surface pressure measurements, and mean flow measurements of total pressure, static pressure, and velocity distributions in three planes around the base of the streamlined cylinder, and in two planes in the wake flow. Some characterizations of vortex properties based on the measured mean cross-flow velocity components are presented. The results show the presence of a single large, dominant vortex, with strong evidence of a very small corner vortex in the junction between the cylinder and the flat surface. The center of the dominant vortex drifts away from both the body and the flat surface as the flow develops along and downstream of the body. The growth and development of the core of the large, dominant vortex are documented.

Pierce, F. J.↗
DOE OSTI2018

Enhancing the Sensitivity of Solid-State NMR Experiments with Very Low Gyromagnetic Ratio Nuclei with Fast Magic Angle Spinning and Proton Detection

Many transition metals commonly encountered in inorganic materials and organometallic compounds possess NMR-active nuclei with very low gyromagnetic ratios (γ) such as 89 Y, 103 Rh, 109 Ag, and 183 W. A low-γ leads to poor NMR sensitivity and other experimental challenges. Consequently, nuclei with low-γ are often impossible to study with conventional solid-state NMR methods. In this paper, we combine fast magic angle spinning (MAS) and proton detection to enhance the sensitivity of solid-state NMR experiments with very low-γ nuclei by 1–2 orders of magnitude. Coherence transfer between 1 H and low-γ nuclei was performed with low-power double quantum (DQ) or zero quantum (ZQ) cross-polarization (CP) or dipolar refocused insensitive nuclei enhanced by polarization transfer (D-RINEPT). Comparison of the absolute sensitivity of CP NMR experiments performed with proton detection with 1.3 mm rotors and direct detection with 4 mm rotors shows that proton detection with a 1.3 mm rotor provides a significant boost in absolute sensitivity, while requiring approximately 1/40 th of the material required to fill a 4 mm rotor. Fast MAS and proton detection were applied to obtain 89 Y and 103 Rh solid-state NMR spectra of organometallic complexes. Finally, these results demonstrate that proton detection and fast MAS represents a general approach to enable and accelerate solid-state NMR experiments with very low-γ nuclei.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Cobalt containing microporous aluminohosphates as new photocatalyst for hydrogen generation under visible irradiation

Highlights: • AlPO-5 and AlPO-11, CoAlPO4-5 and CoAlPO4-11 were synthetized by hydrothermal method. • Cobalt modified AlPO shows photo-catalytic activity under visible light irradiation. • High activity for hydrogen evolution with CoAPO4-11photo-catalyst. • High specific surface area of CoAlPO increased the (e-/h+) pairs transfer. - Abstract: Novel photocatalytic materials based on cobalt type aluminophosphate molecular sieves have been elaborated by hydrothermal method. The photocatalytic activity of CoAlPO{sub 4}-5 and CoAlPO{sub 4}-11 were evaluated for hydrogen production via water reduction under visible irradiation. The synthesized materials were characterized thoroughly with respect to elemental analysis, XRD, SEM, FTIR, DR, BET and NH{sub 3} desorption measurement. Electrical conductivity, photo-electrochemical measurements were also studied. Since AlPO{sub 4} materials possess a unique chemical composition as well as structural and micro-morphological characteristics. The photocatalysts have shown a remarkable surface area ∼ 183 and 258 m{sup 2} g{sup −1} which lead to a better acceleration of the charge (e-/h{sup +}) transfer by increasing the number of surface reaction sites. Under visible light, the photocatalysts exhibited a good photo-reactivity for hydrogen production with a yield of 64 and 1260 μmol g{sup −1} min{sup −1} for CoAlPO{sub 4}-5 and CoAlPO{sub 4}-11, respectively.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Energy characteristics of multi-chiller load distribution algorithms in a large office building

Here, this study evaluates the energy efficiency of multi-chiller systems in large office buildings, focusing on their optimization across various climate zones as defined by ASHRAE. Using EnergyPlus for simulations, the research examines five different load distribution algorithms in multi-chiller systems that range from one to ten chillers, aiming to understand their effectiveness in 15 distinct climate zones. The primary objectives of the study include identifying the energy efficiency of multi-chiller systems in each climate zone, determining the appropriate number of chillers for each zone, and evaluating the performance of the load distribution algorithms. Based on the U.S. Department of Energy’s commercial building model, the results suggest that multi-chiller systems can significantly reduce cooling energy consumption in various climates. Among the algorithms evaluated, the Sequential Uniform Part Load Ratio (SUPLR) algorithm demonstrates notable efficiency, especially in the 4A climate zone (Baltimore), where it achieves substantial energy savings. Applying the SUPLR algorithm in a multi-chiller setup with four chillers in this zone leads to an estimated 24.5 % reduction in energy usage, equivalent to 183 MW annually. The research indicates that a range of 3 to 5 chillers is typically optimal for most climate zones. In-depth analysis in the 4A climate zone highlights the importance of minimizing operation hours at low Part Load Ratios (PLR) to ensure that chillers operate at a high Coefficient of Performance (COP). This strategy underscores the potential of well-designed multi-chiller systems to reduce cooling energy demand, particularly in climates with transitional seasons. This study provides an overview of the energy-saving potential of multi-chiller systems, applicable across a variety of climatic scenarios.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2016

THE ROTATION OF THE HOT GAS AROUND THE MILKY WAY

The hot gaseous halos of galaxies likely contain a large amount of mass and are an integral part of galaxy formation and evolution. The Milky Way has a 2×10{sup 6} K halo that is detected in emission and by absorption in the O vii resonance line against bright background active galactic nuclei (AGNs), and for which the best current model is an extended spherical distribution. Using XMM-Newton Reflection Grating Spectrometer data, we measure the Doppler shifts of the O vii absorption-line centroids toward an ensemble of AGNs. These Doppler shifts constrain the dynamics of the hot halo, ruling out a stationary halo at about 3σ and a co-rotating halo at 2σ, and leading to a best-fit rotational velocity of v{sub ϕ}=183±41 km s{sup −1} for an extended halo model. These results suggest that the hot gas rotates and that it contains an amount of angular momentum comparable to that in the stellar disk. We examined the possibility of a model with a kinematically distinct disk and spherical halo. To be consistent with the emission-line X-ray data, the disk must contribute less than 10% of the column density, implying that the Doppler shifts probe motion in the extended hot halo.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1963

Planetary Aeronomy: NO2 In the Martian Atmosphere - 2

The transmission curve of the Martian atmosphere derived by Opik is compared with transmission curves of an atmosphere containing various amounts of nitrogen dioxide. It is found that the amount of 6 x l0(exp 18) sq cm column NO2 (or even less) given by Sinton as an upper limit for the Martian NO2 content could adequately explain the phenomenon of the blue haze. This finding made it worthwhile to investigate the effect of the temperature and pressure sensitive equilibrium 2 NO2 reversibly yields N204 upon the total NO2 content and the altitude-number density distributions of NO2 and N204. Computations were carried out for surface temperatures of 273 K, 243 K, 213 K, and 183 K and for three different temperature distributions. The discussion of the results leads to the suggestion of several important new experiments.

Warneck, P.↗
NASA NTRS1973

Observations of water vapor ions at the lunar surface.

The Apollo 14 Suprathermal Ion Detector Experiment observed a series of bursts of 48.6 eV water vapor ions at the lunar surface during a 14-hr period on Mar. 7, 1971. The maximum flux observed was 100 million ions per sq cm per sec per sr. These ions were also observed at Apollo 12, 183 km to the west. Evaluation of specific artificial sources including the Apollo missions and the Russian Lunokhod leads to the conclusion that the water vapor did not come from a man-made source. Natural sources exogenous to the moon such as comets and the solar wind are also found to be inadequate to explain the observed fluxes. Consequently, these water vapor ions appear to be of lunar origin.-

Freeman, J. W., Jr.↗
NASA NTRS1999

Validation of the AMSU-B Bias Corrections Based on Satellite Measurements from SSM/T-2

The NOAA-15 Advanced Microwave Sounding Unit-B (AMSU-B) was designed in the same spirit as the Special Sensor Microwave Water Vapor Profiler (SSM/T-2) on board the DMSP F11-14 satellites, to perform remote sensing of spatial and temporal variations in mid and upper troposphere humidity. While the SSM/T-2 instruments have a 48 km spatial resolution at nadir and 28 beam positions per scan, AMSU-B provides an improvement with a 16 km spatial resolution at nadir and 90 beam positions per scan. The AMSU-B instrument, though, has been experiencing radio frequency interference (RFI) contamination from the NOAA-15 transmitters whose effect is dependent upon channel, geographic location, and current spacecraft antenna configuration. This has lead to large cross-track biases reaching as high as 100 Kelvin for channel 17 (150 GHz) and 50 Kelvin for channel 19 (183 +/-3 GHz). NOAA-NESDIS has recently provided a series of bias corrections for AMSU-B data starting from March, 1999. These corrections are available for each of the five channels, for every third field of view, and for three cycles within an eight second period. There is also a quality indicator in each data record to indicate whether or not the bias corrections should be applied. As a precursor to performing retrievals of mid and upper troposphere humidity, a validation study is performed by statistically analyzing the differences between the F14 SSM/T-2 and the bias corrected AMSU-B brightness temperatures for three months in the spring of 1999.

Kolodner, Marc A.↗
NASA NTRS2009

THEMIS Observations of Mars Aerosol Optical Depth from 2002-2008

We use infrared images obtained by the Thermal Emission Imaging System (THEMIS) instrument on-board Mars Odyssey to retrieve the optical depth of dust and water ice aerosols over more than 3.5 martian years between February 2002 (MY 25, Ls=330 ) and December 2008 (MY 29, Ls=183). These data provide an important bridge between earlier TES observations and recent observations from Mars Express and Mars Reconnaissance Orbiter. An improvement to our earlier retrieval to include atmospheric temperature information from THEMIS Band 10 observations leads to much improved retrievals during the largest dust storms. The new retrievals show moderate dust storm activity during Mars Years 26 and 27, although details of the strength and timing of dust storms is different from year to year. A planet-encircling dust storm event was observed during Mars Year 28 near Southern Hemisphere Summer solstice. A belt of low-latitude water ice clouds was observed during the aphelion season during each year, Mars Years 26 through 29. The optical depth of water ice clouds is somewhat higher in the THEMIS retrievals at approximately 5:00 PM local time than in the TES retrievals at approximately 2:00 PM, suggestive of possible local time variation of clouds.

Smith, Michael D.↗
DOE OSTI2021

Nucleon momentum fraction, helicity and transversity from 2+1-flavor lattice QCD

A detailed analysis of the systematic uncertainties in the calculation of the isovector momentum fraction, ( x ) u - d , helicity moment, ( x ) Δ u - Δ d , and the transversity moment, ( x ) δu - δd , of the nucleon is presented using high-statistics data on seven ensembles of gauge configurations generated by the JLab/W&M/LANL/MIT collaborations using 2 + 1-flavors of dynamical Wilson-clover quarks. The much higher statistics have facilitated better control over all systematics compared to previous lattice calculations. The least understood systematic — excited-state contamination — is quantified by studying the variation of the results as a function of different estimates of the mass gap of the first excited state, obtained from two- and three-point correlation functions, and as a function of the pion mass M π . The final results are obtained using a simultaneous fit in the lattice spacing a , pion mass M π and the finite volume parameter M π L keeping leading order corrections. The data show no significant dependence on the lattice spacing and some evidence for finite-volume corrections. Our final results, in the $ \overline{\mathrm{MS}} $ scheme at 2 GeV, are ( x ) u - d = 0 . 155(17)(20), ( x ) Δ u - Δ d = 0 . 183(14)(20) and ( x ) δu - δd = 0 . 220(18)(20), where the first error is the overall analysis uncertainty assuming excited-state contributions have been removed, and the second is an additional systematic uncertainty due to possible residual excited-state contributions. These results are consistent with phenomenological global fit values.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS2016

Thermal properties of Rhea's Poles: Evidence for a Meter-Deep Unconsolidated Subsurface Layer

Cassini's Composite Infrared Spectrometer (CIRS) observed both of Rhea's polar regions during a close (2000 km) flyby on 9th March 2013 during orbit 183. Rhea's southern pole was again observed during a more distant (51,000 km) flyby on 10th February 2015 during orbit 212. The results show Rhea's southern winter pole is one of the coldest places directly observed in our Solar System: surface temperatures of 25.4 +/-7.4 K and 24.7 +/-6.8 K are inferred from orbit 183 and 212 data, respectively. The surface temperature of the northern summer pole inferred from orbit 183 data is warmer: 66.6 +/-0.6 K. Assuming the surface thermophysical properties of the two polar regions are comparable then these temperatures can be considered a summer and winter seasonal temperature constraint for the polar region. Orbit 183 will provide solar longitude ( LS ) coverage at 133 deg and 313 deg for the summer and winter poles respectively, while orbit 212 provides an additional winter temperature constraint at LS 337 deg. Seasonal models with bolometric albedo values between 0.70 and 0.74 and thermal inertia values between 1 and 46 J m( exp −2) K( exp −1) s (exp −1/2) (otherwise known as MKS units) can provide adequate fits to these temperature constraints (assuming the winter temperature is an upper limit). Both these albedo and thermal inertia values agree within the uncertainties with those previously observed on both Rhea's leading and trailing hemispheres. Investigating the seasonal temperature change of Rhea's surface is particularly important, as the seasonal wave is sensitive to deeper surface temperatures ( approximately tens of centimeters to meter depths) than the more commonly reported diurnal wave (typically less than a centimeter), the exact depth difference dependent upon the assumed surface properties. For example, if a surface porosity of 0.5 and thermal inertia of 25 MKS is assumed then the depth of the seasonal thermal wave is 76 cm, which is much deeper than the approximately 0.5 cm probed by diurnal studies of Rhea ( Howett et al., 2010 ). The low thermal inertia derived here implies that Rhea's polar surfaces are highly porous even at great depths. Analysis of a CIRS focal plane 1 (10-600 cm(exp −1 ) stare observation, taken during the orbit 183 encounter between 16:22:33 and 16:23:26 UT centered on 71.7 deg W, 58.7 deg S provides the first analysis of a thermal emissivity spectrum on Rhea. The results show a flat emissivity spectrum with negligible emissivity features. A few possible explanations exist for this flat emissivity spectrum, but the most likely for Rhea is that the surface is both highly porous and composed of small particles ( less than approximately 50 micrometers).

Howett, C. J. A.↗
NASA NTRS1972

Water vapor, whence comest thou.

During a 14-hour period on Mar. 7, 1971, the Apollo 14 ALSEP suprathermal ion detector experiment (SIDE) observed an intense, prolonged series of bursts of 48.6-eV ions at the lunar surface. The SIDE mass analyzer showed the mass per unit charge of these ions to be characteristic of water vapor if singly ionized. The event was also observed by the SIDE total ion detectors (TIDs) at the Apollo 14 site and at Apollo 12 (located 183 km to the west). The TID data from SIDE 14 indicate that the energy spectrum was narrower than the 20-eV interval between energy channels. Ion spectra due to the LM exhaust gases are shown to be readily identified by the SIDE and are distinctly different in character from the spectra obtained on March 7. Detailed consideration of other possible sources of water, including the Apollo 14 CSM, leads to the conclusion that the water vapor did not come from a man-made source. Also, it is estimated that the event may have involved a quantity of water much greater than that which has been artificially introduced into the lunar environment. Consequently, it appears to be of lunar origin.

Freeman, J. W., Jr.↗
DOE OSTI2022

Processing and properties of PSZT 95/5 ceramics with varying Ti and Nb substitution

Niobium doped lead-tin-zirconate-titanate ceramics near the PZT 95/5 orthorhombic AFE – rhombohedral FE morphotropic phase boundary Pb 1-0.5y (Zr 0.865-x Ti x Sn 0.135 ) 1-y Nb y O 3 were prepared according to a 2 2+1 factorial design with x = 0.05, 0.07 and y = 0.0155, 0.0195. The ceramics were prepared by a traditional solid-state synthesis route and sintered to near full density at 1250°C for 6 hours. All compositions were ~98% dense with no detectable secondary phases by XRD. The ceramics exhibited equiaxed grains with intergranular porosity and grain size was ~5 μm, decreasing with niobium substitution. Compositions exhibited remnant polarization values of ~32 μC/cm 2 , increasing with Ti substitution. Depolarization by the hydrostatic pressure induced FE-AFE phase transition was drastically affected by variation of the Ti and Nb substitution, increasing at a rate of 113 MPa / 1% Ti and 21 MPa / 1% Nb. Total depolarization output was insensitive to the change in Ti and Nb substitution, ~32.8 μC/cm 2 for the PSZT ceramics. The R3c-R3m and R3m-Pm3m phase transition temperatures on heating ranged from 90 to 105°C and 183 to 191°C, respectively. Ti substitution stabilized the R3c and R3m phases to higher temperatures, while Nb substitution stabilized the Pm3m phase to lower temperatures. Thermal hysteresis of the phase transitions was also observed in the ceramics, with transition temperature on cooling being as much as 10°C lower.

36 MATERIALS SCIENCE↗
DOE OSTI2016

SU-F-T-183: Design of a Beam Shaping Assembly of a Compact DD-Based Boron Neutron Capture Therapy System

Purpose: To design a beam shaping assembly (BSA) to shape the 2.45-MeV neutrons produced by a deuterium-deuterium (DD) neutron generator and to optimize the beam output for boron neutron capture therapy of brain tumors Methods: MCNP is used for this simulation study. The simulation model consists of a neutron surface source that resembles an actual DD source and is surrounded by a BSA. The neutron source emits 2.45-MeV neutrons isotropically. The BSA is composed of a moderator, reflector, collimator and filter. Various types of materials and geometries are tested for each component to optimize the neutron output. Neutron characteristics are measured with an 2×2×2-cm{sup 3} air-equivalent cylinder at the beam exit. The ideal BSA is determined by evaluating the in-air parameters, which include epithermal neutron per source neutron, fast neutron dose per epithermal neutron, and photon dose per epithermal neutron. The parameter values are compared to those recommended by the IAEA. Results: The ideal materials for reflector and thermal neutron filter were lead and cadmium, respectively. The thickness for reflector was 43 cm and for filter was 0.5 mm. At present, the best-performing moderator has 25 cm of AlF{sub 3} and 5 cm of MgF{sub 2}. This layout creates a neutron spectrum that has a peak at approximately 10 keV and produces 1.35E-4 epithermal neutrons per source neutron per cm{sup 2}. Additional neutron characteristics, fast neutrons per epithermal neutron and photon per epithermal neutron, are still under investigation. Conclusion: Working is ongoing to optimize the final layout of the BSA. The neutron spectrum at the beam exit window of the final configuration will have the maximum number of epithermal neutrons and limited photon and fast neutron contaminations within the recommended values by IAEA. Future studies will also include phantom experiments to validate the simulation results.

07 ISOTOPE AND RADIATION SOURCES↗
NASA NTRS2008

Miniature, Lightweight, One-Time-Opening Valve

The figure depicts the main parts of a prototype miniature, lightweight, onetime- opening valve. Like some other miniature one-time-opening valves reported in previous issues of NASA Tech Briefs, this valve is opened by melting a material that blocks the flow path. This valve is designed to remain closed at some temperature between room temperature and cryogenic temperature until the time of opening. The prototype valve includes a 1/8-in. (3-mm) aluminum tube, one end of which is plugged with a solder comprising about 37 weight percent of lead and 63 weight percent of tin. The tube and the solder both have a coefficient of thermal expansion of 23 micron/m-K at room temperature. Before plugging, the interior surface of the plug end of the tube is cleaned with a commercial flux paste developed specifically for preparing aluminum for bonding with lead/tin solder. The solder is then melted into the cleaned end of the tube, forming the plug. In a test, the plugged tube was pressurized to 1,000 psi (6.9 MPa) with helium and leak-tested. It was then cooled to a temperature of 77 K (about 196 C) and again leak-tested at the same pressure. Finally, at a lower pressure, the plugged end of the tube was heated to about 200 C (the melting temperature of the solder is 183 C), causing the solder plug to be ejected (see figure). It has been estimated that in a subsequent version of the valve, the plug could be melted by electrical heating, using a nichrome wire having a mass of only 10 g.

Jones, Jack↗
DOE OSTI2024

The role of stereochemistry in combustion processes

Stereochemical effects significantly influence chemical processes, yet it is not well understood if they are a leading source of uncertainty in combustion modeling. Stereochemistry influences a combustion model (i) at the earliest stage of its construction when mapping the reaction network, (ii) in the computation of individual thermochemical and rate parameters, and (iii) in the prediction of combustion observables. The present work reviews the importance of enumerating stereochemical species and reactions at each of these steps. Further, it analyzes the separate influence of several types of stereochemistry, including geometric, optical, and fleeting transition state diastereomers. Three reaction networks serve to examine which stages of low-temperature oxidation are most affected by stereochemistry, including the first and second oxidation of n-butane, the third oxidation of n-pentane, and the early stages of pyrolysis of 1- and 2-pentene. The 149 reactions in the n-butane mechanism are expanded to 183 reactions when accounting for diastereomerism. Each of these 183 reactions is parameterized with ab initio kinetics computations to determine that, for the n-butane mechanism, the median factor of diastereomeric deviation is 3.5 at 360 K for rate constants and as high as 1.6 for mechanism reactivity, in terms of ignition delay times, as opposed to a mechanism without stereochemical expansion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗