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At least 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Depletion capabilities in the OpenMC Monte Carlo particle transport code

A depletion solver has been implemented in OpenMC and is described herein. The depletion solver is implemented in Python and interfaces with OpenMC’s transport solver through a C++ application programming interface, which enables an in-memory transport-depletion coupling. Multiple integration methods for advancing in time have been implemented and exhibit tradeoffs in cost, accuracy, and memory use. For all time integration methods, evaluation of the matrix exponential is performed by using the incomplete partial fraction form of the Chebyshev rational approximation method. Simulations of a pressurized water reactor (PWR) pincell and a sodium-cooled fast reactor (SFR) assembly were carried out with OpenMC and Serpent. For both problems, the use of a high-fidelity depletion chain results in predictions of k eff that agree within 20–30 pcm between OpenMC and Serpent. Predicted actinide concentrations were found to agree to a fraction of a percent, and most fission product concentrations were found to agree within 1%. Here, the few cases where larger differences were observed can be attributed either to differences in how the energy dependence of fission product yields is handled or deficiencies in the nuclear data used. OpenMC simulations of the PWR and SFR problems using a simplified 228-nuclide depletion chain demonstrate that it achieves accuracy close to that of the full, high-fidelity depletion chain with respect to the studied responses.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2013

Neutronics and Depletion Methods for Parametric Studies of Fluoride Salt Cooled High Temperature Reactors with Slab Fuel Geometry and Multi-Batch Fuel Management Schemes

The Advanced High-Temperature Reactor (AHTR) is a 3400 MWth fluoride-salt-cooled high-temperature reactor (FHR) that uses TRISO particle fuel compacted into slabs rather than spherical or cylindrical fuel compacts. Simplified methods are required for parametric design studies such that analyzing the entire feasible design space for an AHTR is tractable. These simplifications include fuel homogenization techniques to increase the speed of neutron transport calculations in depletion analysis and equilibrium depletion analysis methods to analyze systems with multi-batch fuel management schemes. This paper presents three elements of significant novelty. First, the Reactivity-Equivalent Physical Transformation (RPT) methodology usually applied in systems with coated-particle fuel in cylindrical and spherical geometries has been extended to slab geometries. Secondly, based on this newly developed RPT method for slab geometries, a methodology that uses Monte Carlo depletion approaches was further developed to search for the maximum discharge burnup in a multi-batch system by iteratively estimating the beginning of equilibrium cycle (BOEC) composition and sampling different discharge burnups. This Iterative Equilibrium Depletion Search (IEDS) method fully defines an equilibrium fuel cycle (keff, power, flux, and composition evolutions) but is computationally demanding, although feasible on single-processor workstations. Finally, an analytical method, the Non-Linear Reactivity Model, was developed by expanding the linear reactivity model to include an arbitrary number of higher order terms so that single-batch depletion results could be extrapolated to estimate the maximum discharge burnup and BOEC keff in systems with multi-batch fuel management schemes. Results from this method were benchmarked against equilibrium depletion analysis results using the IEDS.

fluoride-salt-cooled high-temperature reactor (FHR↗
DOE OSTI2015

Optimization of Depletion Modeling and Simulation for the High Flux Isotope Reactor

Monte Carlo based depletion tools used for the high-fidelity modeling and simulation of the High Flux Isotope Reactor (HFIR) come at a great computational cost; finding sufficient approximations is necessary to make the use of these tools feasible. The optimization of the neutronics and depletion model for the HFIR is based on two factors: (i) the explicit representation of the involute fuel plates with sets of polyhedra and (ii) the treatment of depletion mixtures and control element position during depletion calculations. A very fine representation (i.e., more polyhedra in the involute plate approximation) does not significantly improve simulation accuracy. The recommended representation closely represents the physical plates and ensures sufficient fidelity in regions with high flux gradients. Including the fissile targets in the central flux trap of the reactor as depletion mixtures has the greatest effect on the calculated cycle length, while localized effects (e.g., the burnup of specific isotopes or the power distribution evolution over the cycle) are more noticeable consequences of including a critical control element search or depleting burnable absorbers outside the fuel region.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

Depletion Chain Simplification With Pseudo-Nuclides to Model Decay Effects

This work introduces the novel usage of pseudo-nuclides to model decay effects which are otherwise absent from simplified depletion libraries. Pseudo-nuclides are artificial nuclides which, when added to a simplified depletion library, can preserve quantities of interest such as decay energy release or decay photon activity which are otherwise significantly under-predicted by simplified libraries. Several dozen pseudo-nuclides are capable of accurately modeling decay effects of hundreds of short-lived radionuclides. The computational resources needed to model the decay effects in depletion systems with simplified depletion libraries with pseudo-nuclides are significantly less than those needed when using simplified depletion libraries without pseudo-nuclides. When compared to the similar method of decay heat precursors for a given system, pseudo-nuclides allow for smaller depletion libraries to be generated because of their ability to more accurately model the fission product irradiation effect on decay heat.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Monte Carlo neutronics benchmarks on nuclear fuel depletion: A review

Monte Carlo (MC) neutronics codes are used widely for academic and industrial needs. Several schemes of coupling MC neutronics code with isotope generation and depletion code exist, which are used for performing nuclear fuel depletion simulations. These simulations can estimate the inventory of isotopes in neutron irradiated nuclear reactor fuel. However, the accuracy of these simulations shall be validated through experiments. MC codes are seldom validated by isotopic benchmarks compared to criticality benchmarks. This work compiles and analyzes the fuel depletion benchmarks and validations used to analyze the performance of MC-based fuel depletion neutronics codes. Analyses of these benchmarks and validations showed that the computed concentrations of 133 Cs, 135 Cs, 137 Cs, 148 Nd, 239 Pu, 240 Pu, and 241 Pu in the irradiated fuel by the depletion codes agreed with the measured values within 10% error. However, the computed concentrations of 125 Sb, 242 Cm, 243 Cm, 244 Cm, 245 Cm, and 246 Cm had errors more than 15% compared to the measured values. As a result, Ventina depletion code showed the most accurate predictions for the greatest number of isotope concentrations compared to ORIGEN2 and CINDER90.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2018

PPM1B depletion in U2OS cells supresses cell growth through RB1-E2F1 pathway and stimulates bleomycin-induced cell death

Highlights: • PPM1B depletion causes growth suppression in U2OS cells. • PPM1B depletion causes RB1 phosphorylation. • PM1B depletion up-regulates E2F1 target genes in a p38 dependent manner. • PPM1B depletion stimulates bleomycin-induced cell death. PPM1B is a metal-dependent serine/threonine protein phosphatase, with a similar structure and function to the well-known oncogene in breast cancer, PPM1D (WIP1). However, clinical significance of PPM1B as a pharmacological target in cancer therapy has not been explored. To test if PPM1B can be a drug target in the cellular proliferation and death pathway, the lentiviral PPM1B shRNA was stably expressed in cancer cell lines and its regulatory function in the RB1-E2F1 pathway was examined. We found that PPM1B depletion suppressed cellular proliferation of U2OS cells, accompanied by hyper-phosphorylation of RB1 and up-regulation of E2F1 target genes, p27 and caspase 7. Notably, PPM1B depletion significantly sensitised U2OS cells to bleomycin-induced cell death at a minimal effective concentration. Our results suggest that PPM1B plays a negative role in the activation of the p38-RB1-E2F1 pathway and that targeting PPM1B could be useful in certain types of cancer by stimulating chemotherapy-induced cell death.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Nickel-rich, volatile depleted iron meteorites: Relationships and formation processes

Ungrouped iron meteorites Tishomingo, Willow Grove, and Chinga, and group IVB iron meteorites, are Ni-rich. Similarities include enrichments of 10–100 × CI for some refractory siderophile elements, and equivalent depletions in more volatile siderophile elements. Superimposed on the overall enrichment/depletion trend, certain siderophile elements (P, W, Fe, Mo) are depleted relative to elements of similar volatility. All three ungrouped irons derive from parent bodies formed in the early Solar System. Willow Grove and Chinga are characterized by cosmic ray exposure corrected 182 W/ 184 W consistent with metal-silicate segregation on their parent bodies within 1–3 Myr of Solar System formation, within the age range determined for segregation of magmatic iron meteorite parent bodies, including group IVB irons. Tishomingo is characterized by a younger model age 4–5 Myr subsequent to Solar System formation, reflecting either late stage melting resulting from 26 Al decay, or an impact resetting. The discovery of stishovite in Tishomingo, indicating exposure to a minimum shock pressure of 8–9 GPa, is consistent with the latter. Stishovite in Tishomingo and chromite included in troilite-daubréelite in IVB irons allows oxygen isotopic composition comparison between these meteorites. Different mass independent oxygen isotopic compositions of IVB irons and Tishomingo indicate genetically distinct parent bodies. By contrast, mass independent Mo isotopic compositions overlap within analytical uncertainties, indicating a similar, carbonaceous chondrite (CC) type genetic heritage. Molybdenum and 183 W isotopic data for Chinga and Willow Grove indicate derivation from CC type parent bodies. Willow Grove shares Mo and 183 W isotopic compositions with the Ni-rich South Byron Trio (SBT) grouplet and the Milton pallasite. These Ni-rich meteorites likely formed in the same general nebular environment as other CC planetesimals, likely the outer Solar System. Highly siderophile element (HSE) abundances of Willow Grove and Tishomingo are similar to some IVB meteorites, consistent with formation by moderate degrees of fractional crystallization from initial metallic melts with low S and P, and modestly fractionated HSE. The comparable HSE abundances of Tishomingo and Willow Grove to some IVB irons, yet substantially higher Ni concentrations, indicate formation on parent bodies with lower bulk HSE abundances or HSE concentration in proportionally smaller volumes of metal. HSE abundances in Chinga are considerably lower than in IVB irons, highly fractionated, and processes responsible for these remain elusive. For IVB irons and these ungrouped irons, high temperature condensation likely dominated the enrichment and depletion of the refractory and volatile siderophile elements, respectively. Parent body degassing may have also played a role. Relative depletion of volatile siderophile elements is not, however, a universal feature of high-Ni meteorites. The SBT and Milton pallasite are Ni-rich, but less depleted in the more volatile siderophile elements. Nickel enrichment was likely driven by oxidation of Fe metal during parent body accretion or core segregation. Oxidation of the Tishomingo and Willow Grove parent bodies may have occurred at ~ IW + 1, indicated by relative Mo and W depletions due to metal/water reaction during differentiation. Late-stage reduction, indicated by the presence of Cr-bearing sulfides in Tishomingo and IVB irons, may have resulted from exhaustion of the oxidant.

36 MATERIALS SCIENCE↗
DOE OSTI2022

First measurement of the characteristic depletion radius of dark matter haloes from weak lensing

ABSTRACT We use weak lensing observations to make the first measurement of the characteristic depletion radius, one of the three radii that characterize the region where matter is being depleted by growing haloes. The lenses are taken from the halo catalogue produced by the extended halo-based group/cluster finder applied to DESI Legacy Imaging Surveys DR9, while the sources are extracted from the DECaLS DR8 imaging data with the fourier_quad pipeline. We study halo masses $12 \lt \log (M_{\rm grp} \,[{\rm M_{\odot }}\, h^{-1}]) \le 15.3$ within redshifts 0.2 ≤ z ≤ 0.3. The virial and splashback radii are also measured and used to test the original findings on the depletion region. When binning haloes by mass, we find consistency between most of our measurements and predictions from the cosmicgrowth simulation, with exceptions to the lowest mass bins. The characteristic depletion radius is found to be roughly 2.5 times the virial radius and 1.7–3 times the splashback radius, in line with an approximately universal outer density profile, and the average enclosed density within the characteristic depletion radius is found to be roughly 29 times the mean matter density of the Universe in our sample. When binning haloes by both mass and a proxy for halo concentration, we do not detect a significant variation of the depletion radius with concentration, on which the simulation prediction is also sensitive to the choice of concentration proxy. We also confirm that the measured splashback radius varies with concentration differently from simulation predictions.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Operational Reactor Depletion Analysis Capability

The milestone for the operational reactor depletion demonstrates a cycle depletion simulation of Watt's Bar Unit 1 Cycle 1. The simulation was performed using the VERA-CS components MPACT and COBRA-TF. The simulation was performed on the Titan and Eos machines at the Oak Ridge Leadership Computing Facility. The simulation results include the critical boron concentration, the pin resolved power, temperature, and fluid density distributions, and detector responses as a function of time. These results are presented and the critical boron concentration is compared with measured data. The comparison is reasonable given the modeling approximation used at this point. Several suggestions, both near and longer term, are given for areas of future work which include improving the methods, data, models, and computational performance. For those solution results which are not compared to measurement, e.g. power and temperature distributions, their behavior coincides with analysts' expectations. An important next step in the validation of VERA-CS will be the comparison of the computational results to the measured flux data. To satisfy this L1 milestone, numerous capabilities were successfully added as a part of supporting L2 and L3 milestones. These include: full core depletion, generation of a new cross section library, coupling of neutronics and thermal hydraulic feedback, and detector response modeling. In addition to the operational reactor depletion, several 2-D core parametric studies were performed to assess the new simulation capability and to develop guidelines on model approximations and discretizations. Some of the conclusions from these studies are: • The simulation of B-10 depletion in the coolant is necessary to accurately predict critical boron concentrations, • If the end of cycle state is of primary interest in the simulation, then significant approximations may be made in the cycle history. The ability to make use of this approximation without a notable loss in accuracy will considerably accelerate multi-cycle analysis, • The new 47-group cross section library with a transport correction of the P 0 scattering can provide solutions very efficiently and which are nearly as accurate as solutions generated with explicit P 2 scattering, and • Simplified modeling of the equilibrium xenon concentration is well predicted by the existing depletion solver, and only in certain circumstances (e.g. large and "instantaneous" changes to rod position or T/H conditions) would an explicit physical model need to be included. Overall the milestone is considered a success as the objectives were met and several new and important results were produced from this work. The results and conclusions of this milestone will continue to guide future work and become the basis for addressing the CASL Challenge Problems.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2026

Integration of Online Cross-Section Generation Capability with Depletion and Transient Solvers in Griffin

Griffin is a Multiphysics Object-Oriented Simulation Environment (MOOSE)-based reactor multiphysics analysis application jointly developed by Argonne and Idaho National Laboratories under the DOENE Nuclear Energy Advanced Modeling and Simulation (NEAMS) program. In FY25, an online crosssection generation capability based on the Self-Shielding Application Programming Interface (SSAPI) was demonstrated for TRISO-fueled reactor problems under steady-state conditions. This fiscal year, that capability was extended to support depletion and transient multiphysics calculations, enabling high-fidelity analyses that generate self-shielded cross sections on the fly from the actual evolving composition and temperature states rather than from pre-tabulated libraries. For depletion, a two-way coupling was established in which SSAPI computes compact-averaged self-shielded cross sections that the depletion solver then uses to advance the Bateman equations, with the updated compositions returned to SSAPI at each step; the depletion module was refactored to support both library-based and SSAPI-based cross sections, and additional logic was added to track daughter isotopes and to exclude minor isotopes for efficiency. For transient analysis, the SSAPI multigroup library was extended with the kinetics data required for time-dependent calculations, the Improved Quasi-Static (IQS) scheme was coupled with SSAPI, and several supporting capabilities were implemented, including a self-shielding treatment that lets control rods and drums move within a self-shielded model, which had previously been impossible and had ruled out rod- and drum-movement transients with on-the-fly cross sections altogether, a new mixing scheme for delayed-neutron precursor decay constants, a checkpoint-based restart workflow, and performance improvements such as pointwise cross-section interpolation and the bypassing of unnecessary Dancoff factor calculations. The implemented capabilities were verified against Serpent Monte Carlo solutions. For depletion, a prismatic pin-cell problem based on a Next Generation Nuclear Plant (NGNP) Very High Temperature Reactor benchmark showed excellent agreement, with eigenvalue differences within 200 pcm over the entire burnup range (up to 140 MWD/kgU) and fission-product and actinide inventories agreeing to within 0.8% and 2.5%, respectively; a heat-pipe microreactor assembly problem with a much higher fuel loading confirmed the same behavior and quantified the bias introduced when the multigroup equivalence effect is neglected. For transient analysis, a pin-cell problem with a step reactivity insertion and temperature feedback reproduced the analytically expected asymptotic power and showed close agreement between the direct and IQS solutions, and a two-dimensional microreactor core problem with control-drum rotation exercised the new moving-drum self-shielding treatment and demonstrated successful coupling of the online crosssection generation with both the direct and IQS transient methods. The capability was further exercised on a full-core pebble-bed problem, in which Griffin was coupled with the System Analysis Module (SAM) to simulate load-following operation of the gPBR with the Doppler feedback resolved at the TRISO fuel kernel temperature. These developments in Griffin provide a convenient, high-fidelity approach to cross-section generation for advanced thermal reactors with geometrically complex and highly heterogeneous configurations, including TRISO-fueled prismatic and pebble-bed systems, and support steady-state, depletion, and transient multiphysics calculations. They also enable self-shielded cross sections to be evaluated directly at the actual coupled state of the system, thereby establishing a foundation for high-fidelity, fully coupled multiphysics analysis of advanced reactors

Park, H.↗
DOE OSTI2023

Depletion-driven thermochemistry of molten salt reactors: review, method, and analysis

Molten salt reactors (MSRs) are innovative advanced nuclear reactors that utilize nuclear fuel by dissolving it in a high-temperature liquid salt. This unique feature differentiates MSRs from other types of reactors and allows for enhanced safety and economic performance. The liquid fuel also entails several multiphysics effects that can complicate reactor design and operation. One primary effect termed here as depletion-driven thermochemistry is a driving force in altering the multiphysics behavior of the reactor. Essentially, depletion-driven thermochemistry is the effect that fuel depletion has on changing the chemical redox potential of the fuel salt over time. As the fuel is consumed, the redox potential shifts toward a more oxidizing state. Without active control, the changing chemistry due to depletion increases corrosion thereby limiting reactor component lifetimes. Additionally, the changing redox potential of the fuel salt alters the vapor pressures of chemical species dissolved in the fuel salt. Changing vapor pressures of species in the fuel salt is an important parameter to understand when off-gassing volatile species during normal reactor operation, and for source term characterization during accident scenario transients. The present work represents a fundamental step toward modeling and coupling the driving physics (i.e., neutronics and chemistry) involved in altering the redox potential in an MSR. Here, the neutronic code Griffin models the depletion of the fuel-salt system, while the chemical equilibrium code Thermochimica calculates the thermochemical state of the isotopic inventory, using the Molten Salt Thermodynamic Database - Thermochemical (MSTDB-TC). These two codes are tightly coupled to predict the impact of fuel depletion in altering the chemistry in MSR systems. Redox potential control methods are discussed and can be modeled using this multiphysics approach. The vapor pressures of chemical species that could be extracted to an off-gas system, as determined by the reactor’s thermochemical state, are examined. The neutronics-chemistry coupling developed in this work is expected to have potential application for analyzing corrosion, source term evolution, and material safeguards in MSR systems. Lastly, suggestions for areas of further improvements of the models to expand these capabilities by incorporating other coupled physics effects is provided.

Walker, Samuel A.↗
DOE OSTI2017

ANATOMY OF DEPLETED INTERPLANETARY CORONAL MASS EJECTIONS

We report a subset of interplanetary coronal mass ejections (ICMEs) containing distinct periods of anomalous heavy-ion charge state composition and peculiar ion thermal properties measured by ACE /SWICS from 1998 to 2011. We label them “depleted ICMEs,” identified by the presence of intervals where C{sup 6+}/C{sup 5+} and O{sup 7+}/O{sup 6+} depart from the direct correlation expected after their freeze-in heights. These anomalous intervals within the depleted ICMEs are referred to as “Depletion Regions.” We find that a depleted ICME would be indistinguishable from all other ICMEs in the absence of the Depletion Region, which has the defining property of significantly low abundances of fully charged species of helium, carbon, oxygen, and nitrogen. Similar anomalies in the slow solar wind were discussed by Zhao et al. We explore two possibilities for the source of the Depletion Region associated with magnetic reconnection in the tail of a CME, using CME simulations of the evolution of two Earth-bound CMEs described by Manchester et al.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1980

Interstellar depletions and far-ultraviolet extinction in the Rho Ophiuchi cloud

Copernicus ultraviolet data on six stars embedded in the well-studied Rho Ophiuchi cloud complex have been analyzed for interstellar abundances, densities, and far-ultraviolet extinction parameters, in an effort to determine how interstellar depletions depend on physical conditions. While there are variations within the cloud in the overall depletions, the pattern of depletions from element to element is constant for all six lines of sight. A picture is suggested in which the cloud core has a small velocity dispersion or is either so strongly depleted or so dense (hence not ionized) that the lines of first ions of heavy elements do not arise there, but rather form in a less-dense or less-depleted outer region. The cloud as a whole has substantial depletions, average to low far-ultraviolet extinction, and a low ratio of molecular to atomic hydrogen.

Snow, T. P., Jr.↗
NASA NTRS1982

Coordinated airborne and satellite measurements of equatorial plasma depletions

A series of experiments conducted in December 1979 to investigate the structure of plasma depletions in the low latitude, nighttime ionosphere is discussed. Density biteouts of about one order of magnitude in the dominant ion, O(+), are mapped to lower altitudes along magnetic field lines for comparison with 6300-A and 7774-A O I airglow depletions. Owing to the different airglow production mechanisms (dissociative recombination of O2(+) for 6300 A and radiative recombination of O(+) for 7774 A), the 6300-A depletions reflect plasma depletions near the bottomside of the F layer, while those at 7774 A are located near the peak of the layer. The O(+) biteouts map directly into the 7774-A airglow depletions in the same hemisphere and also when traced into the opposite hemisphere, which suggests magnetic flux tube alignment over north-south distances of approximately 2220 km. The 6300-A (bottomside) depletions are found to be wider in longitude than the 7774-A (F-peak) depeletions near the equatorward edge of the Appleton anomaly.

Weber, E. J.↗
NASA NTRS1984

Interstellar abundances and depletions inferred from observations of neutral atoms

Data on neutral atomic species are analyzed for the purpose of inferring relative elemental abundances and depletions in diffuse cloud cores, where it is assumed that densities are enhanced in comparison with mean densities over integrated lines of sight. Column densities of neutral atoms are compared to yield relative column densities of singly ionized species, which are assumed dominant in cloud cores. This paper incorporates a survey of literature data on neutral atomic abundances with the result that no systematic enhancement in the depletions of calcium or iron in cloud cores is found, except for zeta Ophiuchi. This may imply that depletions are not influenced by density, but other data argue against this interpretation. It is concluded either that in general all elements are depleted together in dense regions so that their relative abundances remain constant, or that typical diffuse clouds do not have significant cores, but instead are reasonably homogeneous. The data show a probable correlation between cloud-core depletion and hydrogen-molecular fraction, supporting the assumption that overall depletions are a function of density.

Snow, T. P.↗
NASA NTRS1988

Are relative depletions altered inside diffuse clouds?

The data of Jenkins, Savage, and Spitzer (1986) were used to analyze interstellar abundances and depletions of Fe, P, Mg, and Mn toward 37 stars, spanning nearly 1.0 (dex) in mean line-of-sight depletion. It was found that the depletions of these elements are linearly correlated and do not show evidence of differences in the rates of depletion or sputtering from one element to another. For a given level of overall depletion, the sightline-to-sightline rms variance in the depletion for each of these elements was less than 0.16 (dex), which is significantly smaller than is the element-to-element variance. The results suggest that, for most diffuse lines of sight, the relative abundances of these elements are set early in the lifetime of the grains and are not altered significantly thereafter.

Joseph, Charles L.↗
NASA NTRS1992

Evolutionary models of halo stars with rotation. II - Effects of metallicity on lithium depletion, and possible implications for the primordial lithium abundance

Models of metal-poor stars with rotation were computed and their lithium depletion was compared with observations of halo stars. The models that have turn-off ages compatible with the observations have a nearly flat Li-T(eff) relationship in the region of the Spite lithium 'plateau'. Depending on the initial angular momentum, the models have a depletion factor ranging between a factor of 5 and a factor of 10 at fixed T(eff), implying a maximum initial lithium abundance of 3.1. Both the dispersion and the overall depletion factor are much smaller for metal-poor models than for solar metallicity ones. The factors that determine lithium depletion in rotational models are discussed and the different depletion patterns in solar metallicity and metal-poor models are traced to differences in their structure and evolution. The dependence of the lithium depletion on age, mass, initial angular momentum, and metallicity is also discussed. The dispersion predicted from these models is not inconsistent with the observations.

Pinsonneault, M. H.↗
NASA NTRS1995

Gas-phase chemistry in dense interstellar clouds including grain surface molecular depletion and desorption

We present time-dependent models of the chemical evolution of molecular clouds which include depletion of atoms and molecules onto grain surfaces and desorption, as well as gas-phase interactions. We have included three mechanisms to remove species from the grain mantles: thermal evaporation, cosmic-ray-induced heating, and photodesorption. A wide range of parameter space has been explored to examine the abundance of species present both on the grain mantles and in the gas phase as a function of both position in the cloud (visual extinction) and of evolutionary state (time). The dominant mechanism that removes molecules from the grain mantles is cosmic-ray desorption. At times greater than the depletion timescale, the abundances of some simple species agree with abundances observed in the cold dark cloud TMC-1. Even though cosmic-ray desorption preserves the gas-phase chemistry at late times, molecules do show significant depletions from the gas phase. Examination of the dependence of depletion as a function of density shows that when the density increases from 10(exp 3)/cc to 10(exp 5)/cc several species including HCO(+), HCN, and CN show gas-phase abundance reductions of over an order of magnitude. The CO: H2O ratio in the grain mantles for our standard model is on the order of 10:1, in reasonable agreement with observations of nonpolar CO ice features in rho Ophiuchus and Serpens. We have also examined the interdependence of CO depletion with the space density of molecular hydrogen and binding energy to the grain surface. We find that the observed depletion of CO in Taurus in inconsistent with CO bonding in an H2O rich mantle, in agreement with observations. We suggest that if interstellar grains consist of an outer layer of CO ice, then the binding energies for many species to the grain mantle may be lower than commonly used, and a significant portion of molecular material may be maintained in the gas phase.

Bergin, E. A.↗