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Sample records for al chem phys

  1. Comment on ``The application of the thermodynamic perturbation theory to study the hydrophobic hydration'' [J. Chem. Phys. 139, 024101 (2013)

    NASA Astrophysics Data System (ADS)

    Graziano, Giuseppe

    2013-09-01

    It is shown that the behaviour of the hydration thermodynamic functions obtained in the 3D Mercedes-Benz model of water by Mohoric et al. [J. Chem. Phys. 139, 024101 (2013)] is not qualitatively correct with respect to experimental data for a solute whose diameter is 1.5-fold larger than that of a water molecule. It is also pointed out that the failure is due to the fact that the used 3D Mercedes-Benz model of water [A. Bizjak, T. Urbic, V. Vlachy, and K. A. Dill, J. Chem. Phys. 131, 194504 (2009)] does not reproduce in a quantitatively correct manner the peculiar temperature dependence of water density.

  2. Comment on "Replica-exchange-with-tunneling for fast exploration of protein landscapes" [J. Chem. Phys. 143, 224102 (2015)].

    PubMed

    Sakuraba, Shun

    2016-08-01

    In "Replica-exchange-with-tunneling for fast exploration of protein landscapes" [F. Yaşar et al., J. Chem. Phys. 143, 224102 (2015)], a novel sampling algorithm called "Replica Exchange with Tunneling" was proposed. However, due to its violation of the detailed balance, the algorithm fails to sample from the correct canonical ensemble.

  3. Comment on "Replica-exchange-with-tunneling for fast exploration of protein landscapes" [J. Chem. Phys. 143, 224102 (2015)

    NASA Astrophysics Data System (ADS)

    Sakuraba, Shun

    2016-08-01

    In "Replica-exchange-with-tunneling for fast exploration of protein landscapes" [F. Yaşar et al., J. Chem. Phys. 143, 224102 (2015)], a novel sampling algorithm called "Replica Exchange with Tunneling" was proposed. However, due to its violation of the detailed balance, the algorithm fails to sample from the correct canonical ensemble.

  4. Comment on "Replica-exchange-with-tunneling for fast exploration of protein landscapes" [J. Chem. Phys. 143, 224102 (2015)].

    PubMed

    Sakuraba, Shun

    2016-08-01

    In "Replica-exchange-with-tunneling for fast exploration of protein landscapes" [F. Yaşar et al., J. Chem. Phys. 143, 224102 (2015)], a novel sampling algorithm called "Replica Exchange with Tunneling" was proposed. However, due to its violation of the detailed balance, the algorithm fails to sample from the correct canonical ensemble. PMID:27497579

  5. Comment on "Fe2: As simple as a Herculean labour. Neutral (Fe2), cationic (Fe2(+)), and anionic (Fe2(-)) species" [J. Chem. Phys. 142, 244304 (2015)].

    PubMed

    Hoyer, Chad E; Li Manni, Giovanni; Truhlar, Donald G; Gagliardi, Laura

    2016-01-14

    A recent paper on Fe2 [A. Kalemos, J. Chem. Phys. 142, 244304 (2015)] critiqued our previous work on the system [Hoyer et al., J. Chem. Phys. 141, 204309 (2014)]. In this comment, we explain the nature of our previously reported potential energy curve for Fe2 and we discuss our computed properties for Fe2. Additionally, we fix a labeling error that was present in our previous work, although this error is unrelated to the main point of discussion.

  6. Comment on ``Morphology-dependent stimulated Raman scattering imaging'' [J. Chem. Phys. 105, 7276 (1996)

    NASA Astrophysics Data System (ADS)

    Campillo, A. J.; Eversole, J. D.; Lin, H.-B.

    1998-11-01

    We comment on a recent paper by J.-X. Zhang, P. A. Moortgat, and P. M. Aker [J. Chem. Phys. 105, 7276 (1996)]. We disagree with their interpretation of droplet stimulated Raman scattering spectral data as well as claims that surface electrical charge greatly affects hydrogen bonding at micrometer depths into water droplets.

  7. Response to ``Comment on `Slow Debye-type peak observed in the dielectric response of polyalcohols' '' [J. Chem. Phys. 134, 037101 (2011)

    NASA Astrophysics Data System (ADS)

    Bergman, R.; Jansson, H.; Swenson, J.

    2011-01-01

    In our recent article [R. Bergman et al., J. Chem. Phys. 132, 044504 (2010)] we investigated some polyalcohols, i.e., glycerol, xylitol, and sorbitol by dielectric spectroscopy. In the study, a low-frequency peak of Debye character that normally is hidden by the large low-frequency dispersion due to conductivity was revealed by analyzing the real part of the permittivity and by using a thin Teflon film to suppress the low-frequency dispersion. We agree with the comment by Paluch et al. [J. Chem. Phys. 134, 037101 (2011)] that the Teflon film setup will indeed create a peak due to the dc conductivity. However, due to the fact that the location of the peak was almost identical in measurement with and without Teflon, we unfortunately mainly showed the data measured with Teflon, despite that it could also be observed in the real part of the permittivity without using the Teflon setup, as shown in our original article [R. Bergman et al., J. Chem. Phys. 132, 044504 (2010)]. Here, we show that the low-frequency peak of Debye character can also be observed by subtracting the dc conductivity. Furthermore, we show that the modulus representation used in Paluch et al. [J. Chem. Phys. 134, 037101 (2011).] is also not suitable for detecting processes hidden by the conductivity.

  8. Comment on ``Unified explanation of the anomalous dynamic properties of highly asymmetric polymer blends'' [J. Chem. Phys. 138, 054903 (2013)

    NASA Astrophysics Data System (ADS)

    Colmenero, J.

    2013-05-01

    In a recent paper by Ngai and Capaccioli ["Unified explanation of the anomalous dynamic properties of highly asymmetric polymer blends," J. Chem. Phys. 138, 054903 (2013), 10.1063/1.4789585] the authors claimed that the so-called coupling model (CM) provides a unified explanation of all dynamical anomalies that have been reported for dynamically asymmetric blends over last ten years. Approximately half of the paper is devoted to chain-dynamic properties involving un-entangled polymers. According to the authors, the application of the CM to these results is based on the existence of a crossover at a time tc ≈ 1-2 ns of the magnitudes describing chain-dynamics. Ngai and Capaccioli claimed that the existence of such a crossover is supported by the neutron scattering and MD-simulation results, corresponding to the blend poly(methyl methacrylate)/poly(ethylene oxide), by Niedzwiedz et al. [Phys. Rev. Lett. 98, 168301 (2007), 10.1103/PhysRevLett.98.168301] and Brodeck et al. [Macromolecules 43, 3036 (2010), 10.1021/ma902820a], respectively. Being one of the authors of these two papers, I will demonstrate here that there is no evidence supporting such a crossover in the data reported in these papers.

  9. Comment on 'The diatomic dication CuZn{sup 2+} in the gas phase' [J. Chem. Phys. 135, 034306 (2011)

    SciTech Connect

    Fiser, Jiri; Diez, Reinaldo Pis; Franzreb, Klaus; Alonso, Julio A.

    2013-02-21

    In this Comment, the density functional theory (DFT) calculations carried out by Diez et al. [J. Chem. Phys. 135, 034306 (2011)] are revised within the framework of the coupled-cluster single double triple method. These more sophisticated calculations allow us to show that the {sup 2}{Sigma}{sup +} electronic ground state of CuZn{sup 2+}, characterized as the metastable ground state by DFT calculations, is a repulsive state instead. The {sup 2}{Delta} and {sup 2}{Pi} metastable states of CuZn{sup 2+}, on the other hand, should be responsible for the formation mechanism of the dication through the near-resonant electron transfer CuZn{sup +}+ Ar{sup +}{yields} CuZn{sup 2+}+ Ar reaction.

  10. Comment on “Frequency-domain stimulated and spontaneous light emission signals at molecular junctions” [J. Chem. Phys. 141, 074107 (2014)

    SciTech Connect

    Galperin, Michael; Ratner, Mark A.; Nitzan, Abraham

    2015-04-07

    We discuss the derivation of the optical response in molecular junctions presented by U. Harbola et al. [J. Chem. Phys. 141, 074107 (2014)], which questions some terms in the theory of Raman scattering in molecular junctions developed in our earlier publications. We show that the terms considered in our theory represent the correct contribution to calculated Raman scattering and are in fact identical to those considered by Harbola et al. We also indicate drawbacks of the presented approach in treating the quantum transport part of the problem.

  11. Comment on “On the quantum theory of molecules” [J. Chem. Phys. 137, 22A544 (2012)

    SciTech Connect

    Sutcliffe, Brian T.; Woolley, R. Guy

    2014-01-21

    In our previous paper [B. T. Sutcliffe and R. G. Woolley, J. Chem. Phys. 137, 22A544 (2012)] we argued that the Born-Oppenheimer approximation could not be based on an exact transformation of the molecular Schrödinger equation. In this Comment we suggest that the fundamental reason for the approximate nature of the Born-Oppenheimer model is the lack of a complete set of functions for the electronic space, and the need to describe the continuous spectrum using spectral projection.

  12. Comment on ``Free energy simulations of single and double ion occupancy in gramicidin A'' [J. Chem. Phys. 126, 105103 (2007)

    NASA Astrophysics Data System (ADS)

    Roux, Benoît; Andersen, Olaf S.; Allen, Toby W.

    2008-06-01

    In a recent article published by Bastug and Kuyucak [J. Chem. Phys.126, 105103 (2007)] investigated the microscopic factors affecting double ion occupancy in the gramicidin channel. The analysis relied largely on the one-dimensional potential of mean force of ions along the axis of the channel (the so-called free energy profile of the ion along the channel axis), as well as on the calculation of the equilibrium association constant of the ions in the channel binding sites. It is the purpose of this communication to clarify this issue.

  13. Comment on: "Disentangling density and temperature effects in the viscous slowing down of glass forming liquids" [J. Chem. Phys. 120, 6135 (2004)].

    PubMed

    Roland, C M; Casalini, R

    2004-12-01

    Recently, Tarjus et al. [G. Tarjus, D. Kivelson, S. Mossa, and C. Alba-Simionesco, J. Chem. Phys. 120, 6135 (2004)] concluded from a review of data for a variety of glass formers that the supercooled dynamics are almost invariably dominated by temperature T, rather than by density rho. By including additional published data into such a compilation, we show that for van der Waals molecular liquids, the dynamics near T(g) are in fact governed as much by density as by temperature. Moreover, relaxation times measured at various temperatures and pressures can be superimposed by plotting as a function rho(gamma)/T. This scaling form can arise from an assumed inverse power law for the intermolecular repulsive potential, with gamma a material constant. (c) 2004 American Institute of Physics.

  14. Comment on: ``Disentangling density and temperature effects in the viscous slowing down of glass forming liquids'' [J. Chem. Phys. 120, 6135 (2004)

    NASA Astrophysics Data System (ADS)

    Roland, C. M.; Casalini, R.

    2004-12-01

    Recently, Tarjus et al. [G. Tarjus, D. Kivelson, S. Mossa, and C. Alba-Simionesco, J. Chem. Phys. 120, 6135 (2004)] concluded from a review of data for a variety of glass formers that the supercooled dynamics are almost invariably dominated by temperature T, rather than by density ρ. By including additional published data into such a compilation, we show that for van der Waals molecular liquids, the dynamics near Tg are in fact governed as much by density as by temperature. Moreover, relaxation times measured at various temperatures and pressures can be superimposed by plotting as a function ργ/T. This scaling form can arise from an assumed inverse power law for the intermolecular repulsive potential, with γ a material constant.

  15. Comment on "Scaling properties of information-theoretic quantities in density functional reactivity theory" by C. Rong, T. Lu, P. W. Ayers, P. K. Chattaraj and S. Liu, Phys. Chem. Chem. Phys., 2015, 17, 4977-4988.

    PubMed

    Bohórquez, Hugo J

    2015-12-21

    The scaling properties of density functionals are key for fundamentally understanding density functional theory. Accordingly, the dependence of density functionals on the number of particles is of paramount relevance. The numerical exploration by Rong et al. addressed N-scaling for a set of quantum information quantities; they found linear relationships between each one of them and the electronic population for atoms, molecules, and atoms in molecules. The main motivation for their computational work was that the theoretical scaling of these quantities is unknown; however, these scaling properties can be analytically determined. Here I reveal the derivation of the N-scaling rules for the quantities studied by Rong et al. by following the procedure introduced in Comput. Theor. Chem., 2015, 1053, 38. In addition, a new atomic scaling rule explains the linear relationship between atomic populations and atomic values of the same quantum information quantities.

  16. Comment on ``On the role of dissipation on the Casimir-Polder potential between molecules in dielectric media'' [J. Chem. Phys. 133, 164501 (2010)

    NASA Astrophysics Data System (ADS)

    Dalvit, D. A. R.; Milonni, P. W.

    2011-07-01

    J. J. Rodriguez and A. Salam [J. Chem. Phys. 133, 164501 (2010)], 10.1063/1.3495954 find discrepancies between their calculation and a previously published one [S. Spagnolo, D. A. R. Dalvit, and P. W. Milonni, Phys. Rev. A 75, 052117 (2007)], 10.1103/PhysRevA.75.052117 for the van der Waals interaction of two guest molecules in a host dielectric medium. We trace these discrepancies to what we regard as fundamental errors in the calculation by Rodriguez and Salam.

  17. Note: Derivation of two-photon circular dichroism--Addendum to "Two-photon circular dichroism" [J. Chem. Phys. 62, 1006 (1975)].

    PubMed

    Friese, Daniel H

    2015-09-01

    This addendum shows the detailed derivation of the fundamental equations for two-photon circular dichroism which are given in a very condensed form in the original publication [I. Tinoco, J. Chem. Phys. 62, 1006 (1975)]. In addition, some minor errors are corrected and some of the derivations in the original publication are commented.

  18. Note: Derivation of two-photon circular dichroism—Addendum to “Two-photon circular dichroism” [J. Chem. Phys. 62, 1006 (1975)

    SciTech Connect

    Friese, Daniel H.

    2015-09-07

    This addendum shows the detailed derivation of the fundamental equations for two-photon circular dichroism which are given in a very condensed form in the original publication [I. Tinoco, J. Chem. Phys. 62, 1006 (1975)]. In addition, some minor errors are corrected and some of the derivations in the original publication are commented.

  19. Response to "Comment on 'Rethinking first-principles electron transport theories with projection operators: the problems caused by partitioning the basis set'" [J. Chem. Phys. 140, 177103 (2014)].

    PubMed

    Reuter, Matthew G; Harrison, Robert J

    2014-05-01

    The thesis of Brandbyge's comment [J. Chem. Phys. 140, 177103 (2014)] is that our operator decoupling condition is immaterial to transport theories, and it appeals to discussions of nonorthogonal basis sets in transport calculations in its arguments. We maintain that the operator condition is to be preferred over the usual matrix conditions and subsequently detail problems in the existing approaches. From this operator perspective, we conclude that nonorthogonal projectors cannot be used and that the projectors must be selected to satisfy the operator decoupling condition. Because these conclusions pertain to operators, the choice of basis set is not germane.

  20. Response to "Comment on 'A model for phosphate glass topology considering the modifying ion sub-network"' [J. Chem. Phys. 142, 107103 (2015)].

    PubMed

    Hermansen, Christian; Mauro, John C; Yue, Yuanzheng

    2015-03-14

    In our recent paper [C. Hermansen, J. C. Mauro, and Y.-Z. Yue, J. Chem. Phys. 140, 154501 (2014)], we applied temperature-dependent constraint theory to model the glass transition temperature (Tg) and liquid fragility index (m) of alkali phosphate glasses. Sidebottom commented on this paper concerning the m values obtained by differential scanning calorimetry (DSC) [D. L. Sidebottom, J. Chem. Phys. 142, ⬛ (2015)]. We have considered Sidebottom's comments carefully and conclude that the m values of phosphate liquids obtained by DSC are reliable, except for the NaPO3 and possibly P2O5 compositions. Based on his dynamic light scattering measurements, Sidebottom has found that P2O5 is a strong liquid with m ≈ 20. However, based on the heat capacity jump at Tg and the stretching exponent of the relaxation function, P2O5 should be classified as an intermediate fragile liquid with m ≈ 40. We also argue that m cannot be universally related to the average connectivity of the network and point out several inconsistencies with this view.

  1. Comment on "Rethinking first-principles electron transport theories with projection operators: The problems caused by partitioning the basis set" [J. Chem. Phys. 139, 114104 (2013)

    NASA Astrophysics Data System (ADS)

    Brandbyge, Mads

    2014-05-01

    In a recent paper Reuter and Harrison [J. Chem. Phys. 139, 114104 (2013)] question the widely used mean-field electron transport theories, which employ nonorthogonal localized basis sets. They claim these can violate an "implicit decoupling assumption," leading to wrong results for the current, different from what would be obtained by using an orthogonal basis, and dividing surfaces defined in real-space. We argue that this assumption is not required to be fulfilled to get exact results. We show how the current/transmission calculated by the standard Greens function method is independent of whether or not the chosen basis set is nonorthogonal, and that the current for a given basis set is consistent with divisions in real space. The ambiguity known from charge population analysis for nonorthogonal bases does not carry over to calculations of charge flux.

  2. Response to "Comment on `Construction of the landscape for multi-stable systems: Potential landscape, quasi-potential, A-type integral and beyond"' [J. Chem. Phys. 145, 147104 (2016)

    NASA Astrophysics Data System (ADS)

    Zhou, Peijie; Li, Tiejun

    2016-10-01

    The uniqueness issue of SDE decomposition theory proposed by Ao and his co-workers has recently been discussed. A comprehensive study to investigate connections among different landscape theories [J. Chem. Phys. 144, 094109 (2016)] has pointed out that the decomposition is generally not unique, while Ao et al. recently argue that such conclusions are "incorrect" because the uniqueness of the decomposition for Ornstein-Uhlenbeck (O-U) process has been claimed before. In this response, we will demonstrate that the claimed "uniqueness" of the O-U process decomposition is invalid to serve as a counterexample according to the original definition of SDE decomposition. The absence of effective and concrete boundary conditions in previous SDE decomposition papers will be pointed out, and some other issues in the comment will also be responded.

  3. Comment on ``Curvy-steps approach to constraint-free extended-Lagrangian ab initio molecular dynamics, using atom-centered basis functions: Convergence toward Born-Oppenheimer trajectories'' [J. Chem. Phys. 121, 11542 (2004)

    NASA Astrophysics Data System (ADS)

    Iyengar, Srinivasan S.; Schlegel, H. Bernhard; Scuseria, Gustavo E.; Millam, John M.; Frisch, Michael J.

    2005-07-01

    The curvy-extended-Lagrangian molecular-dynamics (ELMD) approach [J. M. Herbert and M. Head-Gordon, J. Chem. Phys. 121, 11542 (2004)] is similar to atom-centered density-matrix propagation (ADMP) [H. B. Schlegel, J. M. Millam, S. S. Iyengar, G. A. Voth, A. D. Daniels, G. E. Scuseria, and M. J. Frisch, J. Chem. Phys. 114, 9758 (2001); S. S. Iyengar, H.B. Schlegel, J.M. Millam, G.A. Voth, G.E. Scuseria, and M.J. Frisch, ibid.115, 10291 (2001); H.B. Schlegel, S.S. Iyengar, X. Li, J.M. Millam, G.A. Voth, G.E. Scuseria, and M.J. Frisch, ibid. 117, 8694 (2002); S.S. Iyengar, H.B. Schlegel, G.A. Voth, J.M. Millam, G.E. Scuseria, and M.J. Frisch, Israel J. Chem. 42, 191 (2002)] and based on Car-Parrinello [Phys. Rev. Lett. 55, 2471 (1985)] extended-Lagrangian [H.C. Andersen, J. Chem. Phys. 72, 2384 (1980)] molecular dynamics. Similarities between curvy-ELMD and ADMP arise from using unconverged electronic single-particle density matrices within Gaussian basis functions as dynamical variables. Curvy-ELMD differs from ADMP in not requiring idempotency to be explicitly enforced. In this Comment, we address several misleading remarks in Refs. 1 [J.M. Herbert and M. Head-Gordon, J. Chem. Phys. 121, 11542 (2004)] and 8 [J.M. Herbert and M. Head-Gordon, J. Chem. Phys. (submitted)].

  4. Comment on "A model for phosphate glass topology considering the modifying ion sub-network" [J. Chem. Phys. 140, 154501 (2014)].

    PubMed

    Sidebottom, David L

    2015-03-14

    In a recent paper, Hermansen, Mauro, and Yue [J. Chem. Phys. 140, 154501 (2014)] applied the temperature-dependent constraint theory to model both the glass transition temperature, Tg, and fragility, m, of a series of binary alkali phosphate glasses of the form R2OxP2O5 1-x, where R represents an alkali species. Key to their success seems to be the retention of linear constraints between the alkali ion (R(+)) and the non-bridging oxygens near Tg, which allows the model to mimic a supposed minimum for both Tg(x) and m(x) located near x = 0.2. However, the authors have overlooked several recent studies that clearly show there is no minimum in m(x). We argue that the retention of the alkali ion constraints at these temperatures is unjustified and question whether the model calculations can be revised to meet the actual experimental data. We also discuss alternative interpretations for the fragility based on two-state thermodynamics that can accurately account for its compositional dependence.

  5. Comment on “A model for phosphate glass topology considering the modifying ion sub-network” [J. Chem. Phys. 140, 154501 (2014)

    SciTech Connect

    Sidebottom, David L.

    2015-03-14

    In a recent paper, Hermansen, Mauro, and Yue [J. Chem. Phys. 140, 154501 (2014)] applied the temperature-dependent constraint theory to model both the glass transition temperature, T{sub g}, and fragility, m, of a series of binary alkali phosphate glasses of the form (R{sub 2}O){sub x}(P{sub 2}O{sub 5}){sub 1−x}, where R represents an alkali species. Key to their success seems to be the retention of linear constraints between the alkali ion (R{sup +}) and the non-bridging oxygens near T{sub g}, which allows the model to mimic a supposed minimum for both T{sub g}(x) and m(x) located near x = 0.2. However, the authors have overlooked several recent studies that clearly show there is no minimum in m(x). We argue that the retention of the alkali ion constraints at these temperatures is unjustified and question whether the model calculations can be revised to meet the actual experimental data. We also discuss alternative interpretations for the fragility based on two-state thermodynamics that can accurately account for its compositional dependence.

  6. Response to {open_quotes}Comment on {open_quote}Reversible work of formation of an embryo of a new phase within a uniform macroscopic mother phase{close_quote}thinsp{close_quotes} [J. Chem. Phys. {bold 111}, 3769 (1999)

    SciTech Connect

    Debenedetti, P.G.; Reiss, H.

    1999-08-01

    External constraints are necessary in order to calculate the energetics of embryo formation when the embryo is not a critical nucleus. The expression for the reversible work of formation obtained in by Debenedetti and Reiss [J. Chem. Phys. {bold 108}, 5498 (1998)] is rigorous and valid regardless of the relative densities of the embryo and mother phase. {copyright} {ital 1999 American Institute of Physics.}

  7. Response to 'Comment on 'Resonant dissociative electron transfer of the presolvated electron to CCl{sub 4} in liquid: Direct observation and lifetime of the CCl{sub 4}*{sup -} transition state' [J. Chem. Phys. 129, 027101 (2008)]'

    SciTech Connect

    Wang, C.-R.; Drew, K.; Luo, T.; Lu, M.-J.; Lu, Q.-B.

    2008-07-14

    In our recent paper [J. Chem. Phys.128, 041102 (2008)], we reported a femtosecond time-resolved laser spectroscopic study of the electron transfer reaction of CCl{sub 4} in liquid ethanol. Our results provide direct evidence of the resonant dissociative electron transfer (RDET) of the presolvated electron to CCl{sub 4}, and indicate that RDET can be an efficient process in an aqueous environment. In a recent Comment, the author argues that the relevance of diethanolamine (DEA) induced destruction of chlorofluorocarbons (CFCs) in the polar stratosphere as a possible pathway for chemical ozone destruction should not be a motivation for further studies of DEA on CFC molecules, as no correlation is observed between polar chemical ozone loss and cosmic ray activity. Here, we show that this claim is misleading: it is made by using inconclusive and ambiguous data while ignoring pronounced and well-documented data.

  8. Comment on "Is the regulation of the electronic properties of organic molecules by polynuclear superhalogens more effective than that by mononuclear superhalogens? A high-level ab initio case study" by M.-M. Li, J.-F. Li, H.-C. Bai, Y.-Y. Sun, J.-L. Li and B. Yin, Phys. Chem. Chem. Phys., 2015, 17, 20338.

    PubMed

    Díaz-Tinoco, Manuel; Ortiz, J V

    2016-06-01

    The Outer Valence Green Function (OVGF) and coupled-cluster singles and doubles plus approximate triples, or CCSD(T), methods yield similar results for the vertical detachment energies of superhalides studied recently by Li et al. The success of the OVGF method contradicts claims by Li et al. in their recent article.

  9. Comment on {open_quotes}On the Longuet-Higgins phase and its relation to the electronic adiabatic{endash}diabatic transformation angle{close_quotes} [J. Chem. Phys. {bold 107}, 2694 (1997)

    SciTech Connect

    Kendrick, B.K.; Mead, C.A.; Truhlar, D.G.

    1999-04-01

    We show that the new equation for nuclear motion obtained by Baer {ital et al.} is based on an invalid and self-contradictory approximation, and leads to incorrect results for the wave functions, energy levels, degeneracies, and matrix elements. Baer{close_quote}s conclusion about the connection between the Longuet{endash}Higgins (LH) phase and the adiabatic-diabatic transformation (ADT) angle is also shown to be incorrect. Applications of the method by Baer {ital et al.} are shown to contain further errors. {copyright} {ital 1999 American Institute of Physics.}

  10. Corrigendum to Aerosol impacts on California winter clouds and precipitation during CalWater 2011: local pollution versus long-range transported dust published in Atmos. Chem. Phys., 14, 81–101, 2014

    SciTech Connect

    Fan, Jiwen; Leung, Lai-Yung R.; DeMott, Paul J.; Comstock, Jennifer M.; Singh, Balwinder; Rosenfeld, Daniel; Tomlinson, Jason M.; White, A.; Prather, Kimberly; Minnis, Patrick; Ayers, J. K.; Min, Qilong

    2014-05-01

    In the paper “Aerosol impacts on California winter clouds and precipitation during CalWater 2011: local pollution versus long-range transported dust” by J. Fan et al., wrong versions of Fig. 8 and Fig. 12 were published. Please find the correct figures below.

  11. Comment on "Are polynuclear superhalogens without halogen atoms probable? A high-level ab initio case study on triple-bridged binuclear anions with cyanide ligands" [J. Chem. Phys. 140, 094301 (2014)

    NASA Astrophysics Data System (ADS)

    Díaz-Tinoco, Manuel; Ortiz, J. V.

    2016-10-01

    For the vertical electron detachment energies of triply-bridged Mg2(CN)5 - superhalides, the Outer Valence Green Function (OVGF) yields results similar to those of the coupled-cluster singles and doubles plus approximate triples, or CCSD(T), method. Invalid comparisons between states with different symmetry or localization properties underlie the assertion of Yin et al that OVGF produces large discrepancies with respect to CCSD(T) for several isomers of Mg2(CN)5 -.

  12. Comment on “Structural, dielectric, optical and ferroelectric property of urea succinic acid crystals grown in aqueous solution containing maleic acid” by B.K. Singh et al. [J. Phys. Chem. Solids 71 (2010) 1774

    NASA Astrophysics Data System (ADS)

    Tylczyński, Zbigniew

    2012-07-01

    The volume of elementary cell of the urea succinic acid (M-USA) growing from a solution containing 1 mol% maleic acid is 69% greater than that of urea succinic acid (USA) grown in the usual conditions. M-USA crystallises in the monoclinic system with a centre of symmetry, which excludes the piezoelectric and ferroelectric properties. The results presented in the paper commented on are artefacts.

  13. Comment on "How to interpret Onsager cross terms in mixed ionic electronic conductors" by I. Riess, Phys. Chem. Chem. Phys., 2014, 16, 22513.

    PubMed

    Yoo, Han-Ill; Martin, Manfred; Janek, Juergen

    2015-04-28

    Here we show that the Onsager cross terms for ion-electron interactions are not an artifact, but the necessity to phenomenologically and completely describe the mass/charge transport of a mixed ionic-electronic conductor in terms of mobile charged components which are the only experimentally operable species. The use of an appropriate comprehensive defect model may help to reduce the cross terms (which depend on the choice of formal charge of the mobile defects), but it cannot obviate them if long-range Coulombic interactions are in action among the defects.

  14. Characterising Biomass Burning Aerosol in WRF-Chem using the Volatility Basis Set, with Evaluation against SAMBBA Flight Data

    NASA Astrophysics Data System (ADS)

    Lowe, D.; Topping, D. O.; Archer-Nicholls, S.; Darbyshire, E.; Morgan, W.; Liu, D.; Allan, J. D.; Coe, H.; McFiggans, G.

    2015-12-01

    The burning of forests in the Amazonia region is a globally significant source of carbonaceous aerosol, containing both absorbing and scattering components [1]. In addition biomass burning aerosol (BBA) are also efficient cloud condensation nuclei (CCN), modifying cloud properties and influencing atmospheric circulation and precipitation tendencies [2]. The impacts of BBA are highly dependent on their size distribution and composition. A bottom-up emissions inventory, the Brazilian Biomass Burning Emissions Model (3BEM) [3], utilising satellite products to generate daily fire emission maps is used. Injection of flaming emissions within the atmospheric column is simulated using both a sub-grid plume-rise parameterisation [4], and simpler schemes, within the Weather Research and Forecasting Model with Chemistry (WRF-Chem, v3.4.1) [5]. Aerosol dynamics are simulated using the sectional MOSAIC scheme [6], incorporating a volatility basis set (VBS) treatment of organic aerosol [7]. For this work we have modified the 9-bin VBS to use the biomass burning specific scheme developed by May et al. [8]. The model has been run for September 2012 over South America (at a 25km resolution). We will present model results evaluating the modelled aerosol vertical distribution, size distribution, and composition against measurements taken by the FAAM BAe-146 research aircraft during the SAMBBA campaign. The main focus will be on investigating the factors controlling the vertical gradient of the organic mass to black carbon ratio of the measured aerosol. This work is supported by the Nature Environment Research Council (NERC) as part of the SAMBBA project under grant NE/J010073/1. [1] D. G. Streets et al., 2004, J. Geophys. Res., 109, D24212. [2] M. O. Andreae et al., 2004, Science, 303, 1337-1342. [3] K. Longo et al., 2010, Atmos. Chem. Phys., 10, 5,785-5,795. [4] S. Freitas et al., 2007, Atmos. Chem. Phys., 7, 3,385-3,398. [5] S. Archer-Nicholls et al., 2015, Geosci. Model Dev., 8

  15. AdapChem

    NASA Technical Reports Server (NTRS)

    Oluwole, Oluwayemisi O.; Wong, Hsi-Wu; Green, William

    2012-01-01

    AdapChem software enables high efficiency, low computational cost, and enhanced accuracy on computational fluid dynamics (CFD) numerical simulations used for combustion studies. The software dynamically allocates smaller, reduced chemical models instead of the larger, full chemistry models to evolve the calculation while ensuring the same accuracy to be obtained for steady-state CFD reacting flow simulations. The software enables detailed chemical kinetic modeling in combustion CFD simulations. AdapChem adapts the reaction mechanism used in the CFD to the local reaction conditions. Instead of a single, comprehensive reaction mechanism throughout the computation, a dynamic distribution of smaller, reduced models is used to capture accurately the chemical kinetics at a fraction of the cost of the traditional single-mechanism approach.

  16. Erratum: Raman linewidths and rotationally inelastic collision rates in nitrogen [J. Chem. Phys. 98, 257 (1993)

    NASA Astrophysics Data System (ADS)

    Green, Sheldon

    1993-09-01

    A computer program error led to erroneous results in the titled paper. Corrected generalized IOS cross sections are significantly changed, especially at lower collision energies. These changes tend to cancel in predicted Raman linewidths; there is a systematic increase of 10-15 %, changing quantitative, but not qualitative, comparisons with experimental data.

  17. Aerosol-stratocumulus Interactions over the Southeast Pacific: A Process Study Using WRF-Chem

    NASA Astrophysics Data System (ADS)

    Qiu, Y.; Chen, G.; Wang, W. C.; Liao, H.; Chen, J. P.; Xue, H.

    2015-12-01

    The recent WRF study by Chen et al. (2015) showed that the shortwave radiative forcing by the stratocumulus over the southeast Pacific (SEP) is much enhanced by anthropogenic aerosols from South America. Here we further investigate the aerosol-stratocumulus interactions on the process level using the WRF-Chem model which explicitly simulates the aerosol emissions and formations. Two cloud microphysics schemes are used: the widely-applied Lin scheme and the physics-based two-moment scheme used in Chen et al. (2015). The simulations with the Lin scheme captured some observed features of aerosols (e.g., aerosol mass and optical depth decreases westward along 20°S) and key aerosol-cloud microphysics interactions (e.g., more cloud droplet numbers near the coast). However, biases were also noticed, such as the overestimation of cloud droplet number near the coast, and the underestimation of aerosol concentration over the remote ocean. These could be caused by the inadequacy in cloud process parameterization, such as a lack of aerosol recycling from rain droplets in coupling with chemistry and microphysical modules (Saide et al, 2012). The two-moment scheme that explicitly addresses these processes is expected to minimize the biases. Detailed investigations of the cloud microphysics processes using the two schemes, and, to the extent possible, comparisons with observations will be presented and discussed. Chen, G.-X., W.-C. Wang, and J.-P. Chen, 2015: Aerosol-stratocumulus-radiation interactions over Southeast Pacific. J. Atmos. Sci., 72, 2612-2621. Saide, P. E. (and 16 co-authors), 2012: Evaluating WRF-Chem aerosol indirect effects in Southeast Pacific marine stratocumulus during VOCALS-REx, Atmos. Chem. Phys., 12, 3045-3064.

  18. ChemCam video footage

    NASA Video Gallery

    ChemCam is a rock-zapping laser instrument that can hit rocks with a laser then observes the flash through a telescope and analyzes the spectrum of light to identify the chemical elements in the ta...

  19. Summary of PhysPAG Activities

    NASA Astrophysics Data System (ADS)

    Ritz, Steven M.

    2013-01-01

    The Physics of the Cosmos (PCOS) Program Analysis Group (PhysPAG) provides an important interface between the scientific community and NASA in matters related to PCOS objectives, and also provides opportunities for community discussions. An Executive Committee facilitates the work of several subgroups, including an Inflation Probe Science Analysis Group (IPSAG), an X-ray group (XRSAG) , a gamma-ray,group (GRSAG), a gravitational wave group (GWSAG), and a cosmic-ray group (CRSAG). In addition to identifying opportunities and issues, these groups also help articulate technology needs. Membership in all the SAGs is completely open, with information and newsletter signups available on the PhysPAG pages at the PCOS program website. The PhysPAG reports to the Astrophysics Subcommittee of the NASA Advisory Council. A summary of PhysPAG activities will be given, along with time for questions and discussion.

  20. Summary of PhysPAG Activity

    NASA Astrophysics Data System (ADS)

    Nousek, John A.

    2014-01-01

    The Physics of the Cosmos Program Analysis Group (PhysPAG) is responsible for solicitiing and coordinating community input for the development and execution of NASA's Physics of the Cosmos (PCOS) program. In this session I will report on the activity of the PhysPAG, and solicit community involvement in the process of defining PCOS objectives, planning SMD architecture, and prioritizing PCOS activities. I will also report on the activities of the PhysPAG Executive Committee, which include the chairs of the Science Analysis Groups/ Science Interest Groups which fall under the PhysPAG sphere of interest. Time at the end of the presentation willl be reserved for questions and discussion from the community.

  1. Correction and commentary for “Ocean forecasting in terrain-following coordinates: Formulation and skill assessment of the regional ocean modeling system” by Haidvogel et al., J. Comp. Phys. 227, pp. 3595-3624

    NASA Astrophysics Data System (ADS)

    Shchepetkin, Alexander F.; McWilliams, James C.

    2009-12-01

    Although our names appear as co-authors in the above article (Haidvogel et al. (2008) [1], hereafter H2008), we were not aware of its existence until after it was published. In reading the article, we discovered that a significant portion of it ( ˜40%, or 10 pages) repeats three large fragments from our own previously published work, Shchepetkin and McWilliams (2005) [2] (hereafter SM2005), but now presented in such a way that the motivation for the specific algorithmic choices made in ROMS and the relations among the different model components are no longer clear. The model equations appearing in H2008, Section 2.1 (taken from an earlier article, Haidvogel et al. (2000) [3]) are not entirely consistent with the actual equations solved in the ROMS code, resulting in contradictions within H2008 itself. In our view the description in H2008 does not constitute a mathematically accurate statement about the hydrodynamic core of ROMS. The purpose of this note is to clarify and correct this, as well as to explain some of the algorithmic differences among ROMS versions now in use.

  2. Summary of PhysPAG Activities

    NASA Astrophysics Data System (ADS)

    Ritz, Steven M.

    2012-01-01

    The Physics of the Cosmos (PCOS) Program Analysis Group (PhysPAG) provides an important interface between the scientific community and NASA in matters related to PCOS objectives. An Executive Committee facilitates the work of several subgroups, including a Technology Science Analysis Group and an Inflation Probe Science Analysis Group. Work is also starting in areas of X-ray, gamma-ray, and gravitational wave astrophysics. The PAG reports to the Astrophysics Subcommittee of the NASA Advisory Council. A summary of PhysPAG activities will be given, along with time for questions and discussion.

  3. Comment on ``Laser controlled magnetism in hydrogenated fullerene films'' [J. Appl. Phys. 109, 083941 (2011)

    NASA Astrophysics Data System (ADS)

    Talyzin, A.

    2013-01-01

    Hydrogenation of C60 films with formation of single hydrogen adduct reported by Makarova et al. [J. Appl. Phys. 109, 083941 (2011); Phys. Status Solidi B 246, 2778 (2009)] was supported only by several features found in Raman spectra of treated samples. However, no spectra were shown for untreated samples. Data shown in this comment prove that all Raman peaks assigned by Makarova et al. [J. Appl. Phys. 109, 083941 (2011); Phys. Status Solidi B 246, 2778 (2009)] to effects of hydrogenation can be found in spectra of pristine untreated commercial C60 powder. These peaks represent some second order vibrations of C60 as well as some possible solvent impurities. Therefore, all magnetic effects reported in this study should be assigned to unknown effects but not necessarily to hydrogenation.

  4. PubChem Substance and Compound databases.

    PubMed

    Kim, Sunghwan; Thiessen, Paul A; Bolton, Evan E; Chen, Jie; Fu, Gang; Gindulyte, Asta; Han, Lianyi; He, Jane; He, Siqian; Shoemaker, Benjamin A; Wang, Jiyao; Yu, Bo; Zhang, Jian; Bryant, Stephen H

    2016-01-01

    PubChem (https://pubchem.ncbi.nlm.nih.gov) is a public repository for information on chemical substances and their biological activities, launched in 2004 as a component of the Molecular Libraries Roadmap Initiatives of the US National Institutes of Health (NIH). For the past 11 years, PubChem has grown to a sizable system, serving as a chemical information resource for the scientific research community. PubChem consists of three inter-linked databases, Substance, Compound and BioAssay. The Substance database contains chemical information deposited by individual data contributors to PubChem, and the Compound database stores unique chemical structures extracted from the Substance database. Biological activity data of chemical substances tested in assay experiments are contained in the BioAssay database. This paper provides an overview of the PubChem Substance and Compound databases, including data sources and contents, data organization, data submission using PubChem Upload, chemical structure standardization, web-based interfaces for textual and non-textual searches, and programmatic access. It also gives a brief description of PubChem3D, a resource derived from theoretical three-dimensional structures of compounds in PubChem, as well as PubChemRDF, Resource Description Framework (RDF)-formatted PubChem data for data sharing, analysis and integration with information contained in other databases. PMID:26400175

  5. PubChem Substance and Compound databases

    PubMed Central

    Kim, Sunghwan; Thiessen, Paul A.; Bolton, Evan E.; Chen, Jie; Fu, Gang; Gindulyte, Asta; Han, Lianyi; He, Jane; He, Siqian; Shoemaker, Benjamin A.; Wang, Jiyao; Yu, Bo; Zhang, Jian; Bryant, Stephen H.

    2016-01-01

    PubChem (https://pubchem.ncbi.nlm.nih.gov) is a public repository for information on chemical substances and their biological activities, launched in 2004 as a component of the Molecular Libraries Roadmap Initiatives of the US National Institutes of Health (NIH). For the past 11 years, PubChem has grown to a sizable system, serving as a chemical information resource for the scientific research community. PubChem consists of three inter-linked databases, Substance, Compound and BioAssay. The Substance database contains chemical information deposited by individual data contributors to PubChem, and the Compound database stores unique chemical structures extracted from the Substance database. Biological activity data of chemical substances tested in assay experiments are contained in the BioAssay database. This paper provides an overview of the PubChem Substance and Compound databases, including data sources and contents, data organization, data submission using PubChem Upload, chemical structure standardization, web-based interfaces for textual and non-textual searches, and programmatic access. It also gives a brief description of PubChem3D, a resource derived from theoretical three-dimensional structures of compounds in PubChem, as well as PubChemRDF, Resource Description Framework (RDF)-formatted PubChem data for data sharing, analysis and integration with information contained in other databases. PMID:26400175

  6. Comment on "Fullerene-based materials for solar cell applications: design of novel acceptors for efficient polymer solar cells--a DFT study" by A. Mohajeri and A. Omidvar, Phys. Chem. Chem. Phys., 2015, 17, 22367.

    PubMed

    Sabirov, Denis Sh; Terentyev, Anton O; Shepelevich, Igor S

    2016-02-01

    Though a linear correlation has been recently reported between mean polarizabilities of the fullerene derivatives and open-circuit voltages of organic solar cells based on them, we demonstrate that there is no general dependence between these two values and some related quantities (anisotropy of polarizability and LUMO levels).

  7. Al-doping influence on crystal growth of Ni-Al alloy: Experimental testing of a theoretical model

    NASA Astrophysics Data System (ADS)

    Rong, Xi-Ming; Chen, Jun; Li, Jing-Tian; Zhuang, Jun; Ning, Xi-Jing

    2015-12-01

    Recently, a condensing potential model was developed to evaluate the crystallization ability of bulk materials [Ye X X, Ming C, Hu Y C and Ning X J 2009 J. Chem. Phys. 130 164711 and Peng K, Ming C, Ye X X, Zhang W X, Zhuang J and Ning X J 2011 Chem. Phys. Lett. 501 330], showing that the best temperature for single crystal growth is about 0.6Tm, where Tm is the melting temperature, and for Ni-Al alloy, more than 6 wt% of Al-doping will badly reduce the crystallization ability. In order to verify these predictions, we fabricated Ni-Al films with different concentrations of Al on Si substrates at room temperature by pulsed laser deposition, and post-annealed the films at 833, 933, 1033 (˜ 0.6Tm), 1133, and 1233 K in vacuum furnace, respectively. The x-ray diffraction spectra show that annealing at 0.6Tm is indeed best for larger crystal grain formation, and the film crystallization ability remarkably declines with more than 6-wt% Al doping. Project supported by the Specialized Research Fund for the Doctoral Program of Higher Education, China (Grant No. 20130071110018) and the National Natural Science Foundation of China (Grant No. 11274073).

  8. Trace Gases and Aerosols Simulated Over the Indian Domain: Evaluation of the Model Wrf-Chem

    NASA Astrophysics Data System (ADS)

    Michael, M.; Yadav, A.; Tripathi, S. N.; Venkataraman, C.; Kanawade, V. P.

    2012-12-01

    As the anthropogenic emissions from the Asian countries contribute substantially to the global aerosol loading, the study of the distribution of trace gases and aerosols over this region has received increasing attention in recent years. In the present work, the aerosol properties over the Indian domain during the pre-monsoon season has been addressed. The "online" meteorological and chemical transport Weather Research and Forecasting-Chemistry (WRF-Chem) model has been implemented over Indian subcontinent for three consecutive summers in 2008, 2009 and 2010.The initial and boundary conditions are obtained from NCAR reanalysis data. The global emission inventories (REanalysis of the TROpospheric chemical composition (RETRO) and Emissions Database for Global Atmospheric Research (EDGAR)) have been used and are projected for the period of study using the method provided in Ohara et al. (2007). The emission rates of sulfur dioxide, black carbon, organic carbon and PM2.5 available in the global inventory are replaced with the high resolution emission inventory developed over India for the present study. The model simulates meteorological parameters, trace gases and particulate matter. Simulated mixing ratios of trace gases (Ozone, carbon monoxide, nitrogen oxides, and SO2) are compared with ground based as well as satellite observations over India with specific focus on Indo-Gangetic Plain. Simulated aerosol optical depth are in good agreement with those observed by Aerosol Robotic Network (AERONET). The vertical profiles of extinction coefficient have been compared with the Micro Pulse Lidar Network (MPLnet) data. The simulated mass concentration of BC shows very good agreement with those observed at a few ground stations. The vertical profiles of BC have also been compared with aircraft observations carried out during summer of 2008 and 2009, resulting in good agreement. This study shows that WRF-Chem model captures many important features of the observations and

  9. Comment on "Can existing models quantitatively describe the mixing behavior of acetone with water" [J. Chem. Phys. 130, 124516 (2009)].

    PubMed

    Kang, Myungshim; Perera, Aurelien; Smith, Paul E

    2009-10-21

    A recent publication indicated that simulations of acetone-water mixtures using the KBFF model for acetone indicate demixing at mole fractions less than 0.28 of acetone, in disagreement with experiment and two previously published studies. Here, we indicate some inconsistancies in the current study which could help to explain these differences. PMID:20568888

  10. Comment on "Heat capacity, enthalpy fluctuations, and configurational entropy in broken ergodic systems" [J. Chem. Phys. 133, 164503 (2010)].

    PubMed

    Johari, G P

    2011-04-14

    A critical examination shows that the specific heat and shear modulus relaxation spectra do not support the notions of continuously broken ergodicity and loss of configurational contribution on isothermal glass transition, nor does the long-known result that C(p) → 0 as T → 0 K prove that S(conf) → 0. Spectra show variation of the real and imaginary components due to phase lag and not due to loss of configurational degrees of freedom. The high-frequency shear modulus, G(∞), of glass increases with time as its fictive temperature decreases and dG(∞)∕dT decreases when a glass forms. PMID:21495772

  11. Comment on: On the Chapman--Enskog solution method for mixtures (B. C. Eu, J. Chem. Phys. 74, 6373 (1981))

    SciTech Connect

    Karkheck, J.; Kincaid, J.M.; Stell, G.

    1983-03-01

    A recent criticism by Eu of the Chapman--Enskog method of solution for the mixture set of Boltzmann equations is reexamined. His proposed alternative is shown to be based upon a set of linear equations that in general has no solution. The new approach proposed by Eu is appropriately corrected and shown to be less general than the Chapman--Enskog method and contained within the latter as a special case.

  12. Comment on "Radicalicity: A scale to compare reactivities of radicals" (Chem. Phys. Lett. 618 (2015) 99-101)*

    DOE PAGES

    Poutsma, Marvin L.

    2016-04-21

    The recently proposed term radicalicity was described as a measure of the reactivity of a free radical Q*, i.e., a kinetic quantity. Here it is shown that in fact it is simply a frame-shifted version of the well-known bond dissociation energy, a thermodynamic quantity. Hence its use is discouraged.

  13. Comment on 'Turbulent equipartition theory of toroidal momentum pinch' [Phys. Plasmas 15, 055902 (2008)

    SciTech Connect

    Peeters, A. G.; Angioni, C.; Strintzi, D.

    2009-03-15

    The comment addresses questions raised on the derivation of the momentum pinch velocity due to the Coriolis drift effect [A. G. Peeters et al., Phys. Rev. Lett. 98, 265003 (2007)]. These concern the definition of the gradient, and the scaling with the density gradient length. It will be shown that the turbulent equipartition mechanism is included within the derivation using the Coriolis drift, with the density gradient scaling being the consequence of drift terms not considered in [T. S. Hahm et al., Phys. Plasmas 15, 055902 (2008)]. Finally the accuracy of the analytic models is assessed through a comparison with the full gyrokinetic solution.

  14. Comment on "Effects of damping solitary wave in a viscosity bounded plasma" [Phys. Plasmas 21, 022118 (2014)

    NASA Astrophysics Data System (ADS)

    Ghosh, Uday Narayan; Chatterjee, Prasanta; Roychoudhury, Rajkumar

    2015-07-01

    Recently Gun Li et al. discussed "Effects of damping solitary wave in a viscosity bounded plasma" [Phys. Plasmas 21, 022118 (2014)]. The paper contains some serious errors which have been pointed out in this Comment.

  15. Comment on “Effects of damping solitary wave in a viscosity bounded plasma” [Phys. Plasmas 21, 022118 (2014)

    SciTech Connect

    Ghosh, Uday Narayan Chatterjee, Prasanta; Roychoudhury, Rajkumar

    2015-07-15

    Recently Gun Li et al. discussed “Effects of damping solitary wave in a viscosity bounded plasma” [Phys. Plasmas 21, 022118 (2014)]. The paper contains some serious errors which have been pointed out in this Comment.

  16. Exploiting PubChem for Virtual Screening

    PubMed Central

    Xie, Xiang-Qun

    2011-01-01

    Importance of the field PubChem is a public molecular information repository, a scientific showcase of the NIH Roadmap Initiative. The PubChem database holds over 27 million records of unique chemical structures of compounds (CID) derived from nearly 70 million substance depositions (SID), and contains more than 449,000 bioassay records with over thousands of in vitro biochemical and cell-based screening bioassays established, with targeting more than 7000 proteins and genes linking to over 1.8 million of substances. Areas covered in this review This review builds on recent PubChem-related computational chemistry research reported by other authors while providing readers with an overview of the PubChem database, focusing on its increasing role in cheminformatics, virtual screening and toxicity prediction modeling. What the reader will gain These publicly available datasets in PubChem provide great opportunities for scientists to perform cheminformatics and virtual screening research for computer-aided drug design. However, the high volume and complexity of the datasets, in particular the bioassay-associated false positives/negatives and highly imbalanced datasets in PubChem, also creates major challenges. Several approaches regarding the modeling of PubChem datasets and development of virtual screening models for bioactivity and toxicity predictions are also reviewed. Take home message Novel data-mining cheminformatics tools and virtual screening algorithms are being developed and used to retrieve, annotate and analyze the large-scale and highly complex PubChem biological screening data for drug design. PMID:21691435

  17. A searchable map of PubChem.

    PubMed

    van Deursen, Ruud; Blum, Lorenz C; Reymond, Jean-Louis

    2010-11-22

    The database PubChem was classified using 42 integer value descriptors of molecular structure, here called molecular quantum numbers (MQNs), which count atoms and bond types, polar groups, and topological features. Principal component analysis of the MQN data set shows that PubChem compounds occupy a partially filled elliptical cone in the (PC1,PC2,PC3) space whose axis is the first principal component PC1 (65% variability) representing molecular size, and the ellipse axes are PC2 (18% variability, representing structural flexibility) and PC3 (7% variability, representing polarity). A visual overview of PubChem is provided by color-coded representations of the (PC2,PC3) plane. The MQNs form a scalar fingerprint which can be used to measure the similarity between pairs of molecules and enable ligand-based virtual screening, as illustrated for the enrichment of bioactives from the DUD data set from PubChem. An MQN-annotated version of PubChem with an MQN-similarity search tool is available at www.gdb.unibe.ch . PMID:20945869

  18. Phase-separated Al-Si thin films

    SciTech Connect

    Fukutani, Kazuhiko; Tanji, Koichi; Saito, Tatsuya; Den, Tohru

    2005-08-01

    Phase-separated Al-Si films composed of Al nanocylinders embedded in an amorphous-Si matrix have been prepared by a sputtering method. By controlling the deposition rate, substrate temperature, and film composition, the average diameter of the Al cylinders can be varied systematically from less than 5 to 13 nm with a cylinder density ranging from 10{sup 15} to in excess of 10{sup 16} cylinders m{sup -2}. A three-dimensional simulation of phase separation in binary thin films was performed using a modified Cahn-Hilliard [J. Chem. Phys. 28, 258 (1958)] equation to understand the growth mechanism. The simulation studies indicate that the surface diffusion length and film composition are important factors which determine film morphology. Experimental and simulation studies are compared and discussed.

  19. The new PhysTEC program at Boston University

    NASA Astrophysics Data System (ADS)

    Jenkins, Juliet; Duffy, Andrew

    2011-11-01

    The Boston University Physics Department was recently awarded a three-year grant from the Physics Teacher Education Coalition (PhysTEC). PhysTEC's main aims are to improve the education of future physics teachers, and to increase the number of qualified physics teachers in the school system. Although there have been over 20 PhysTEC-funded sites across the country, BU is the first PhysTEC site in New England. Our goals with this poster are to raise awareness about PhysTEC, and to talk about what we are doing and what we plan to do at BU with our PhysTEC funding. A key part of the PhysTEC program is the teacher-in-residence (TIR), an experienced physics teacher who comes to campus for a year to promote physics teaching as a profession and to lend their experience to education-related efforts. Our first TIR is Juliet Jenkins. The poster will discuss Ms. Jenkins' role in the Department of Physics and in the School of Education as we move forward with new efforts to promote teaching, including a Learning Assistant program, a pilot studio section of one of our introductory physics courses, and a new education course that allows undergraduate students to observe teachers in the classroom.

  20. "CHEM"opera for Chemistry Education

    ERIC Educational Resources Information Center

    Chung, Yong Hee

    2013-01-01

    "CHEM"opera is an opera blended with demonstrations of chemical reactions. It has been produced and performed twice by chemistry undergraduate students at Hallym University in South Korea. It aims to demonstrate interesting chemical reactions to chemistry students, children and the public and to facilitate their understanding of the role…

  1. The Best of Chem 13 News

    NASA Astrophysics Data System (ADS)

    Thorsen, Kathy

    1999-07-01

    This column is designed to give JCE readers a few highlights from Chem 13 News, a monthly publication for chemistry educators from the University of Waterloo in Ontario, Canada, and provides annotations describing a particular activity or a variety of sources from which new and creative ideas can be extracted.

  2. A History of ChemMatters Magazine

    ERIC Educational Resources Information Center

    Tinnesand, Michael J.

    2007-01-01

    ChemMatters, the chemistry magazine published since 1983, has always provided interesting topics for chemistry students. The American Chemical Society publishes the magazine and many well-known authors like Isaac Asimov, Glen Seaborg and Derek Davenport have contributed to the magazine and the magazine has succeeded in its goal of demystifying…

  3. ChemCam Targeted Science at Gale Crater

    NASA Astrophysics Data System (ADS)

    Wiens, R. C.; Blaney, D. L.; Clark, B. C.; Bridges, N. T.; Clegg, S. M.; Maurice, S.; Newsom, H. E.; Vaniman, D. T.; Herkenhoff, K. E.; Ollila, A. M.; Gasnault, O.; Pinet, P. C.; Dromart, G.; Barraclough, B. L.; Lasue, J.

    2011-12-01

    The MSL rover, Curiosity, uses a novel remote-sensing instrument, ChemCam, which combines laser-induced breakdown spectroscopy (LIBS) with a high resolution remote micro-imager (RMI). ChemCam uses a focused, pulsed laser beam at targets up to 7 m away to excite a light-emitting plasma. Spectral analysis identifies elements present and provides rapid semi-quantitative analyses. Repeated laser pulses remove dust and weathering coatings from rock samples to depths >0.5 mm and ~0.4 mm in diameter. The RMI, with ~20x20 mrad field of view, provides a broad-band image with 100 μm resolution. LIBS yields abundances of H, Li, Be, B, C, N, O, F, Na, Mg, Al, Si, P, Cl, K, Ca, Ti, V, Cr, Fe, Ni, Zr, Rb, Sr, As, Ba, and Pb. Interference from atmospheric constituents raises the detection limits of C, N, and O (e.g., >2% wt for C). LIBS is very sensitive to alkali and alkali earth elements, with some detection limits to ~1 ppm at close range. Conversely, LIBS is insensitive to F, Cl, S, P, and N, with detection limits of several wt. %. Pointing accuracy is ~3 mrad, however relative pointing accuracy is better, so line scans and rasters will enable analyses of targeted features to ~1 mm. At Gale Crater, determination of elements not previously analyzed in-situ, i.e., H, Li, Rb, Sr, and Ba, along with other elements will constrain aqueous, hydrothermal and vapor geochemical transport processes. Initial analyses after landing will characterize air fall dust and weathering coatings on local rocks, and profile the soil and surfacial materials including bedforms to investigate compositional differences in near-surface layers. Targets within the landing ellipse include fan and inverted channel deposits derived from the crater rim, which may contain alteration minerals produced by impact hydrothermal processes. Enigmatic deposits with bright fracture fill could represent lake sediments modified by injection of deposits from groundwater. During the drive to the Gale mound, ChemCam will

  4. ChemMatCARS Data Archive

    DOE Data Explorer

    ChemMatCARS is a high-brilliance national synchrotron x-ray facility dedicated primarily to static and dynamic condensed matter chemistry and materials science. The scientific focus of the facility includes the study of surface and interfacial properties of liquids and solids as well as their bulk structure at atomic, molecular and mesoscopic length scales with high spatial and energy resolution. Experimental techniques supported by the facility include: 1) Liquid Surface X-ray Scattering; 2) Solid Surface X-ray Scattering; 3) Time-Resolved Crystallography; 4) Micro-Crystal Diffraction; 5) Small and Wide-angle X-ray Scattering. The data archive referenced here contains data for various components along the beamline within the First Optics Enclosure and is intended to be input or parameter data. See the Science Nuggets at http://cars9.uchicago.edu/chemmat/pages/nuggets.html for leads to some of the research conducted at the ChemMatCARS beamline.

  5. Building the EarthChem System for Advanced Data Management in Igneous Geochemistry

    NASA Astrophysics Data System (ADS)

    Lehnert, K.; Walker, J. D.; Carlson, R. W.; Hofmann, A. W.; Sarbas, B.

    2004-12-01

    Several mature databases of geochemical analyses for igneous rocks are now available over the Internet. The existence of these databases has revolutionized access to data for researchers and students allowing them to extract data sets customized to their specific problem from global data compilations with their desktop computer within a few minutes. Three of the database efforts - PetDB, GEOROC, and NAVDAT - have initiated a collaborative effort called EarthChem to create better and more advanced and integrated data management for igneous geochemistry. The EarthChem web site (http://www.earthchem.org/) serves as a portal to the three databases and information related to EarthChem activities. EarthChem participants agreed to establish a dialog to minimize duplication of effort and share useful tools and approaches. To initiate this dialog, a workshop was run by EarthChem in October, 2003 to discuss cyberinfrastructure needs in igneous geochemistry (workshop report available at the EarthChem site). EarthChem ran an information booth with database and visualization demonstrations at the Fall 2003 AGU meeting (and will have one in 2004) and participated in the May 2003 GERM meeting in Lyon, France where we provided the newly established Publishers' Round Table a list of minimum standards of data reporting to ease the assimilation of data into the databases. Aspects of these suggestions already have been incorporated into new data policies at Geochimica et Cosmochimica Acta and Chemical Geology (Goldstein et al. 2004), and are under study by the Geological Society of America. EarthChem presented its objectives and activities to the Solid Earth Sciences community at the Annual GSA Meeting 2003 (Lehnert et al, 2003). Future plans for EarthChem include expanding the types and amounts of data available from a single portal, giving researchers, faculty, students, and the general public the ability to search, visualize, and download geochemical and geochronological data for a

  6. ChemCam Science Objectives for the Mars Science Laboratory (MSL) Rover

    NASA Technical Reports Server (NTRS)

    Wiens, R.; Maurice, S.; Bridges, N.; Clark, B.; Cremers, D.; Herkenhoff, K.; Kirkland, L.; Mangold, N.; Manhes, G.; Mauchien, P.

    2005-01-01

    ChemCam consists of two remote sensing instruments. One, a Laser-Induced Breakdown Spectroscopy (LIBS) instrument provides rapid elemental composition data on rocks and soils within 13 m of the rover. By using laser pulses, it can remove dust or profile through weathering layers remotely. The other instrument, the Remote Micro-Imager (RMI), provides the highest resolution images between 2 m and infinity. At approximately 80 Rad field of view, its resolution exceeds that of MER Pancam by at least a factor of four. The ChemCam instruments are described in a companion paper by Maurice et al. Here we present the science objectives for the ChemCam instrument package.

  7. ChemCam Science Objectives for the Mars Science Laboratory (MSL) Rover

    NASA Technical Reports Server (NTRS)

    Wiens, R.; Maurice, S.; Bridges, N.; Clark, B.; Cremers, D.; Herkenhoff, K.; Kirkland, L.; Mangold, N.; Manhes, G.; Mauchien, P.

    2005-01-01

    ChemCam consists of two remote sensing instruments. One, a Laser-Induced Breakdown Spectroscopy (LIBS) instrument provides rapid elemental composition data on rocks and soils within 13 m of the rover. By using laser pulses, it can remove dust or profile through weathering layers remotely. The other instrument, the Remote Micro-Imager (RMI), provides the highest resolution images between 2 m and infinity. At approximately 80 Rad field of view, its resolution exceeds that of MER Pancam by at least a factor of four. The ChemCam instruments are described in a companion paper by Maurice et al. [1]. Here we present the science objectives for the ChemCam instrument package.

  8. Response to 'Comment on 'Nonlinear properties of small amplitude dust ion acoustic solitary waves'' [Phys. Plasmas 15, 104703 (2008)

    SciTech Connect

    Gupta, M. R.; Sarkar, S.; Khan, Manoranjan; Ghosh, Samiran

    2008-10-15

    The objections are not justified. It should have been noted that ion charge number z{sub i}=1 throughout the referred paper [Ghosh et al., Phys. Plasmas 7, 3594 (2000)]. There is no inconsistency in the formulation of the referred paper as explained in the text.

  9. Erratum: “Hamiltonian magnetohydrodynamics: Lagrangian, Eulerian, and dynamically accessible stability—Theory” [Phys. Plasmas 20, 092104 (2013)

    SciTech Connect

    Andreussi, T.; Morrison, P. J.; Pegoraro, F.

    2015-03-15

    An algebraic mistake in the rendering of the Energy Casimir stability condition for a symmetric magnetohydrodynamics plasma configuration with flows made in the article Andreussi et al. “Hamiltonian magnetohydrodynamics: Lagrangian, Eulerian, and dynamically accessible stability—Theory,” Phys. Plasmas 20, 092104 (2013) is corrected.

  10. Automatically detecting workflows in PubChem.

    PubMed

    Calhoun, Bradley T; Browning, Michael R; Chen, Brian R; Bittker, Joshua A; Swamidass, S Joshua

    2012-09-01

    Public databases that store the data from small-molecule screens are a rich and untapped resource of chemical and biological information. However, screening databases are unorganized, which makes interpreting their data difficult. We propose a method of inferring workflow graphs--which encode the relationships between assays in screening projects--directly from screening data and using these workflows to organize each project's data. On the basis of four heuristics regarding the organization of screening projects, we designed an algorithm that extracts a project's workflow graph from screening data. Where possible, the algorithm is evaluated by comparing each project's inferred workflow to its documentation. In the majority of cases, there are no discrepancies between the two. Most errors can be traced to points in the project where screeners chose additional molecules to test based on structural similarity to promising molecules, a case our algorithm is not yet capable of handling. Nonetheless, these workflows accurately organize most of the data and also provide a method of visualizing a screening project. This method is robust enough to build a workflow-oriented front-end to PubChem and is currently being used regularly by both our lab and our collaborators. A Python implementation of the algorithm is available online, and a searchable database of all PubChem workflows is available at http://swami.wustl.edu/flow.

  11. The PubChem chemical structure sketcher.

    PubMed

    Ihlenfeldt, Wolf D; Bolton, Evan E; Bryant, Stephen H

    2009-12-17

    PubChem is an important public, Web-based information source for chemical and bioactivity information. In order to provide convenient structure search methods on compounds stored in this database, one mandatory component is a Web-based drawing tool for interactive sketching of chemical query structures. Web-enabled chemical structure sketchers are not new, being in existence for years; however, solutions available rely on complex technology like Java applets or platform-dependent plug-ins. Due to general policy and support incident rate considerations, Java-based or platform-specific sketchers cannot be deployed as a part of public NCBI Web services. Our solution: a chemical structure sketching tool based exclusively on CGI server processing, client-side JavaScript functions, and image sequence streaming. The PubChem structure editor does not require the presence of any specific runtime support libraries or browser configurations on the client. It is completely platform-independent and verified to work on all major Web browsers, including older ones without support for Web2.0 JavaScript objects.

  12. ConfChem Conference on Flipped Classroom: Spring 2014 ConfChem Virtual Poster Session

    ERIC Educational Resources Information Center

    Belford, Robert E.; Stoltzfus, Matthew; Houseknecht, Justin B.

    2015-01-01

    This communication describes the virtual poster session of the Flipped Classroom online ConfChem conference that was hosted by the ACS CHED Committee on Computers in Chemical Education (CCCE) from May 9 to June 12, 2014. During the conference's online discussions, it became evident that multiple participants who were not presenting papers had been…

  13. LANL Researcher Roger Wiens Discusses ChemCam

    SciTech Connect

    Wiens, Roger

    2012-02-15

    Discussion of the ChemCam instrument on the Curiosity Rover that occurred during the NASA press conference prior to launch of the Mars Science Laboratory. The ChemCam instrument was developed by Los Alamos National Laboratory and the French Space Institute. Los Alamos National Laboratory researcher Roger Wiens discusses the instrument on this video. ChemCam uses a laser to "zap" features of the Martian landscape and then uses a spectrometer to gather information about the composition of the sample. ChemCam will help the Curiosity Rover determine whether Mars is or was habitable. The Rover is expected to touch down on the Red Planet on August 5, 2012.

  14. LANL Researcher Roger Wiens Discusses ChemCam

    ScienceCinema

    Wiens, Roger

    2016-07-12

    Discussion of the ChemCam instrument on the Curiosity Rover that occurred during the NASA press conference prior to launch of the Mars Science Laboratory. The ChemCam instrument was developed by Los Alamos National Laboratory and the French Space Institute. Los Alamos National Laboratory researcher Roger Wiens discusses the instrument on this video. ChemCam uses a laser to "zap" features of the Martian landscape and then uses a spectrometer to gather information about the composition of the sample. ChemCam will help the Curiosity Rover determine whether Mars is or was habitable. The Rover is expected to touch down on the Red Planet on August 5, 2012.

  15. Comment on ``Equation of state of aluminum nitride and its shock response'' [J. Appl. Phys. 76, 4077 (1994)

    NASA Astrophysics Data System (ADS)

    Rosenberg, Z.; Brar, N. S.

    1995-11-01

    A recent article by Dandekar, Abbate, and Frankel [J. Appl. Phys. 76, 4077 (1994)] reviews existing data on high-pressure properties of aluminum nitride (AlN) in an effort to build an equation of state for this material. A rather large portion of that article is devoted to the shear strength of AlN and, in particular, to our data of 1991 with longitudinal and lateral stress gauges [Z. Rosenberg, N. S. Brar, and S. J. Bless, J. Appl. Phys. 70, 167 (1991)]. Since our highest data point has an error of 1 GPa, much of the discussion and conclusions of Dandekar and co-workers are not relevant once this error in data reduction is corrected. We also discuss the relevance of our shear strength data for various issues, such as the phase transformation of AlN at 20 GPa and the general shape of Hugoniot curves for brittle solids.

  16. Analysis of modified MYJ and YSU boundary layer schemes in WRF-Chem with respect to simulated boundary layer heights and pollutant concentrations

    NASA Astrophysics Data System (ADS)

    Forkel, Renate; Foreman, Richard; Emeis, Stefan

    2014-05-01

    To improve the performance of boundary layer schemes currently applied within WRF-Chem (Grell et al., 2005), the Mellor-Yamada-Janjic (MYJ) model (Mellor and Yamada 1982) and the Yonsei University (YSU) PBL scheme (Hong et al. 2006) have been updated using data from a 100 m high offshore measurement tower called FINO1. The turbulence intensity in the Mellor-Yamada-Janjic model has been enhanced as described in Foreman and Emeis (2012). An alternative to the exchange coefficient for stable stratification in the YSU scheme is described in Foreman et al. (2014). These modifications to the two schemes have been applied and are compared with the existing schemes. For example, the updated MYJ scheme results in an improved representation of the turbulent kinetic energy throughout the boundary layer as compared with the measurements at FINO1. The modified MYJ and YSU schemes, which have been originally developed for wind energy applications, have been implemented into version 3.5 of the WRF model. Simulations with WRF-Chem were carried out for Europe and the region of Augsburg in order to evaluate the effect of the modified PBL schemes on simulated PBL heights, gas phase pollutant and aerosol concentrations. Foreman, R.J. and S. Emeis, 2012. A method for increasing the turbulent kinetic energy in the Mellor-Yamada-Janjic boundary layer parametrization. Boundary Layer Meteorology 145:329-349. Foreman, R.J. S. Emeis and B. Canadillas, 2014. Stable boundary layer parametrization without eddy viscosity or turbulent kinetic energy equation approaches. Submitted to Boundary Layer Meteorology 2014. Grell, G. A., Peckham, S. E., Schmitz, R., McKeen, S. A., Frost, G., Skamarock,W. C., and Eder, B., 2005. Fully Coupled Online Chemistry within the WRF Model. Atmospheric Environment 39, 6957-6975. Hong S, Noh Y, Dudhia J 2006. Nonlocal boundary layer vertical diffusion in a medium-range forecast model. Mon Wea Rev 124:2322-2339. Mellor GL, Yamada T 1982. Development of a turbulence

  17. Comment on "Propagation of surface waves on a semi-bounded quantum magnetized collisional plasma" [Phys. Plasmas 20, 122106 (2013)

    NASA Astrophysics Data System (ADS)

    Moradi, Afshin

    2016-04-01

    In a recent article [Niknam et al., Phys. Plasmas 20, 122106 (2013)], Niknam et al. investigated the propagation of TM surface waves on a semi-bounded quantum magnetized collisional plasma in the Faraday configuration (in this case, the magnetic field is parallel to the both of the plasma surface and direction of propagation). Here, we present a fresh look at the problem and show that TM surface waves cannot propagate on surface of the present system. We find in the Faraday configuration the surface waves acquire both TM and TE components due to the cyclotron motion of electrons. Therefore, the main result of the work by Niknam et al. is incorrect.

  18. Comment on "Surface electromagnetic wave equations in a warm magnetized quantum plasma" [Phys. Plasmas 21, 072114 (2014)

    NASA Astrophysics Data System (ADS)

    Moradi, Afshin

    2016-07-01

    In a recent article [C. Li et al., Phys. Plasmas 21, 072114 (2014)], Li et al. studied the propagation of surface waves on a magnetized quantum plasma half-space in the Voigt configuration (in this case, the magnetic field is parallel to the surface but is perpendicular to the direction of propagation). Here, we present a fresh look at the problem and obtain a new form of dispersion relation of surface waves of the system. We find that our new dispersion relation does not agree with the result obtained by Li et al.

  19. ChemOkey: A Game to Reinforce Nomenclature

    ERIC Educational Resources Information Center

    Kavak, Nusret

    2012-01-01

    Learning the symbolic language of chemistry is a difficult task that can be frustrating for students. This article introduces a game, ChemOkey, that can help students learn the names and symbols of common ions and their compounds in a fun environment. ChemOkey, a game similar to Rummikub, is played with a set of 106 plastic or wooden tiles. The…

  20. Engineering Analysis in the Chem-E-Car Competition

    ERIC Educational Resources Information Center

    Lewis, Randy S.; Moshfeghian, Aliakbar; Madihally, Sundararajan V.

    2006-01-01

    The AIChE Chem-E-Car competition provides students an opportunity to demonstrate their design and teamwork skills. Engineering analysis is not required at the national competition and is often not applied. This work describes an engineering analysis of a Chem-E-Car to predict the distance traveled by the car. Engineering analysis is advantageous…

  1. Using WRF-Chem to investigate the impact of night time nitrate radical chemistry and N2O5 heterogeneous chemistry on the chemical composition of the UK troposphere.

    NASA Astrophysics Data System (ADS)

    Archer-Nicholls, S.; Lowe, D.; Utembe, S.; McFiggans, G.

    2012-04-01

    of two flight periods: one during July 2010; the other during January 2011. We have run five model scenarios for both these periods: a base case, with standard emissions and chemistry; two scenarios with standard chemistry, but with halved and doubled NOx transport emissions respectively; and two scenarios with standard emissions, but one without N2O5 heterogeneous chemistry, and the other with the Cl- reaction pathway disabled. We will present results from the application of WRF-Chem to model the regional chemical composition of the atmosphere about the UK. Sensitivities to changing emission profiles and the impact of N2O5 heterogeneous chemistry will be discussed. Preliminary comparisons between model results and aircraft data will be shown. The strengths and weaknesses of our modelling approach, in particular the gains and drawbacks of using a fully coupled online model for use in this campaign, will be highlighted. The wider impacts of the processes investigated on the regional climate and air quality will be further discussed. Allan, B., et. al. (2000); J. Geophys. Res., 105, doi: 10.1046/j.1365-2370.2000.00208. Bertram, T. H., Thornton, J. A. (2009); Atmos. Chem. Phys., 9, 8351-8363, doi: 10.5194/acp-9-8351-2009 Grell, G., et. al. (2005); Atmos. Environ., 39, 6957- 6975. doi: 10.1016/j.atmosenv.2005.04.027 Topping, D., Lowe, D. & McFiggans, G. (2012); Geosci. Model Dev., 5, 1-13. doi:10.5194/gmd-5-1-2012 Watson, L., et. al. (2008); Atmos. Environ., 42, 7196- 7204, doi: 10.1016/j.atmosenv.2008.07.034 Zaveri, R. A., et. al. (2008); J. Geophys. Res., 113, doi:10.1029/2007JD008782

  2. The PhysTEC Teacher Education Program at FIU

    NASA Astrophysics Data System (ADS)

    Kramer, Laird

    2010-10-01

    The FIU PhysTEC Project is an integral component of the Physics Department's educational transformation that has led to more than a ten-fold increase in majors. The transformation seeks to increase the quality and quantity of physics majors and future physics teachers, including those from historically underrepresented groups. Elements of the efforts include transformed introductory physics courses, establishment of a physics research and learning community, engagement of stakeholders spanning high school through the university administration, and advocacy by a physics education research group. The PhysTEC Project supports future physics teachers through a Learning Assistant program coupled to newly revised secondary education programs. The Learning Assistant program is an experiential program that recruits new students into teaching careers while providing a mechanism for transforming courses - undergraduates experience the rewards and intellectual challenges of teaching through providing interactive engagement learning experiences for their peers in introductory physics courses. Students that continue in the program enroll in a multidisciplinary teacher preparation program and may receive significant financial support. FIU is a minority-serving urban public research institution in Miami, Florida serving over 39,000 students, of which 64% are Hispanic, 13% are Black, and 56% are women. Programmatic strategies and impacts of the program will be provided.

  3. PubChem applications in drug discovery: a bibliometric analysis.

    PubMed

    Cheng, Tiejun; Pan, Yongmei; Hao, Ming; Wang, Yanli; Bryant, Stephen H

    2014-11-01

    A bibliometric analysis of PubChem applications is presented by reviewing 1132 research articles. The massive volume of chemical structure and bioactivity data in PubChem and its online services have been used globally in various fields including chemical biology, medicinal chemistry and informatics research. PubChem supports drug discovery in many aspects such as lead identification and optimization, compound-target profiling, polypharmacology studies and unknown chemical identity elucidation. PubChem has also become a valuable resource for developing secondary databases, informatics tools and web services. The growing PubChem resource with its public availability offers support and great opportunities for the interrogation of pharmacological mechanisms and the genetic basis of diseases, which are vital for drug innovation and repurposing.

  4. PubChem applications in drug discovery: a bibliometric analysis

    PubMed Central

    Cheng, Tiejun; Pan, Yongmei; Hao, Ming; Wang, Yanli; Bryant, Stephen H.

    2014-01-01

    A bibliometric analysis of PubChem applications is presented by reviewing 1132 research articles. The massive volume of chemical structure and bioactivity data in PubChem and its online services has been used globally in various fields including chemical biology, medicinal chemistry and informatics research. PubChem supports drug discovery in many aspects such as lead identification and optimization, compound–target profiling, polypharmacology studies and unknown chemical identity elucidation. PubChem has also become a valuable resource for developing secondary databases, informatics tools and web services. The growing PubChem resource with its public availability offers support and great opportunities for the interrogation of pharmacological mechanisms and the genetic basis of diseases, which are vital for drug innovation and repurposing. PMID:25168772

  5. Response to "Comment on `Exploring the potential energy landscape of the Thomson problem via Newton homotopies"' [J. Chem. Phys. 143, 247101 (2015)

    NASA Astrophysics Data System (ADS)

    Mehta, Dhagash; Chen, Tianran; Morgan, John W. R.; Wales, David J.

    2015-12-01

    The comment notes that the Newton homotopy (NH) and Newton trajectory (NT) methods are related. By describing recent implementations of the NH method, we clarify the similarities and differences between the two approaches. The possible synergy between NH, NT and other flow methods could suggest further developments in mathematics and chemistry.

  6. Comment on ``long-range exchange contribution to singlet-singlet energy transfer in a series of rigid bichromophoric molecules'', chem. phys. letters 143 (1988) 488

    NASA Astrophysics Data System (ADS)

    Speiser, Shammai; Rubin, Mordecai B.

    1988-09-01

    We point out earlier work on intramolecular electronic energy tranfer in bichromophoric molecules and the possibility of an alternative interpretation of the results of Oevering, Verhoeven, Paddon-Row, Cotsaris and Hush.

  7. Comment on “A novel and facile decay path of Criegee intermediates by intramolecular insertion reactions via roaming transition states” [J. Chem. Phys. 142, 124312 (2015)

    SciTech Connect

    Harding, Lawrence B.; Klippenstein, Stephen J.

    2015-10-28

    We discuss the recent report of a roaming type mechanism for the decomposition of the Criegee intermediate. We show that the predicted barrier height for this new pathway is too low by ∼30 kcal/mol owing to an inconsistent use of spin-restricted and spin-unrestricted calculations. As a result, this new pathway is not expected to compete significantly with the well-known dioxirane pathways for the decomposition of the Criegee intermediate.

  8. Comment on "A novel and facile decay path of Criegee intermediates by intramolecular insertion reactions via roaming transition states" [J. Chem. Phys. 142, 124312 (2015)].

    PubMed

    Harding, Lawrence B; Klippenstein, Stephen J

    2015-10-28

    We discuss the recent report of a roaming type mechanism for the decomposition of the Criegee intermediate. We show that the predicted barrier height for this new pathway is too low by ∼30 kcal/mol owing to an inconsistent use of spin-restricted and spin-unrestricted calculations. As a result, this new pathway is not expected to compete significantly with the well-known dioxirane pathways for the decomposition of the Criegee intermediate.

  9. Comment on "Static correlations functions and domain walls in glass-forming liquids: The case of a sandwich geometry" [J. Chem. Phys. 138, 12A509 (2013)].

    PubMed

    Krakoviack, Vincent

    2016-06-14

    In this Comment, we argue that the behavior of the overlap functions reported in the commented paper can be fully understood in terms of the physics of simple liquids in contact with disordered substrates, without appealing to any particular glassy phenomenology. This suggestion is further supported by an analytic study of the one-dimensional Ising model provided as Supplementary Material.

  10. Corrigendum to "Impact of cloud-borne aerosol representation on aerosol direct and indirect effects" published in Atmos. Chem. Phys., 6, 4163-4174, 2006

    SciTech Connect

    Ghan, Steven J; Easter, Richard C

    2007-01-19

    Ghan and Easter (2006) (hereafter referred to as GE2006) used a global aerosol model to estimate the sensitivity of aerosol direct and indirect effects to a variety of simplified treatments of the cloud-borne aerosol. They found that neglecting transport of cloud-borne particles introduces little error, but that diagnosing cloud-borne particles produces global mean biases of 20% and local errors of up to 40% for aerosol, droplet number, and direct and indirect radiative forcing However, we have recently found that in those experiments we had inadvertently turned off the first aerosol indirect effect. In the radiation module, the droplet effective radius was prescribed at 10 microns rather than related to the droplet number concentration. The second indirect effect, in which droplet number influences droplet collision and coalescence, was treated, so that the simulations produced an aerosol indirect effect, albeit one that is much smaller (about -0.2Wm-2 for anthropogenic sulfate) than other previous estimates.

  11. Comment on "New strategies to incorporate the solvent polarization in self-consistent reaction field and free-energy perturbation simulations" [J. Chem. Phys. 103, 10183 (1995)

    NASA Astrophysics Data System (ADS)

    Angyan, Janos G.; Luque, F. J.; Bofill, J. M.; Orozco, M.

    1997-07-01

    Expressions for the solute polarization and distortion components of the free energy of solvation, proposed by Luque, Bofill, and Orozco, are analyzed in terms of the Rayleigh-Schrödinger perturbation theory applied to the nonlinear Schrödinger equation of the self-consistent reaction field model. At the second order, as far as nonlinearity effects are neglected, the distortion energy is equal to the negative of the polarization energy. This equality does not hold for the self-consistent second-order case.

  12. Response to ``Comment on `Free energy simulations of single and double ion occupancy in gramicidin A' '' [J. Chem. Phys. 128, 227101 (2008)

    NASA Astrophysics Data System (ADS)

    Baştuğ, Turgut; Kuyucak, Serdar

    2008-06-01

    We respond to the criticism that one-dimensional (1D) construction of the potential of mean force (PMF) of ions in channels is flowed. Comparison of the 1D PMF results in the gramicidin A channel with independent free energy difference calculations obtained by using the free energy perturbation and thermodynamic integration methods shows complete agreement, thus providing a justifications for the 1D PMF approximation.

  13. X-ray computed microtomography of sea ice - comment on "A review of air-ice chemical and physical interactions (AICI): liquids, quasi-liquids, and solids in snow" by Bartels-Rausch et al. (2014)

    NASA Astrophysics Data System (ADS)

    Obbard, R. W.

    2015-07-01

    This comment addresses a statement made in "A review of air-ice chemical and physical interactions (AICI): liquids, quasi-liquids, and solids in snow" by Bartels-Rausch et al. (Atmos. Chem. Phys., 14, 1587-1633, doi:10.5194/acp-14-1587-2014, 2014). Here we rebut the assertion that X-ray computed microtomography of sea ice fails to reveal liquid brine inclusions by discussing the phases present at the analysis temperature.

  14. Evaluation of the Chem 1 analyzer.

    PubMed

    Biosca, C; Antoja, F; Sierra, C; Aluma, A; Farre, J; Alsina, M J; Galimany, R

    1991-01-01

    The selective multitest Technicon Chem 1 analyser was evaluated according to the guidelines of the 'Comisión de Instrumentación de la Sociedad Española de Química Clínica', and the protocols of the 'European Committee for Clinical Laboratory Standards' and 'Commission de validation de techniques' of the 'Société Française de Biologie Clinique'. The evaluation was performed in three steps: evaluation in routine conditions, assessment of the interferences and study of practicability. Under routine working conditions, eighteen constituents were studied. Within-run imprecision ranged from 0.6% (CV) for gamma-GT to 4.7% (CV) for AST. Between-run imprecision ranged from 1.6% (CV) for ion sodium to 5.5% (CV) for creatinine. Specimen related carry-over was not within the samples; specimen independent carry-over was found in some of the constituents studied. The relative inaccuracy is good for all the constituents assayed. Haemoglobin (290 mumol.l1) showed a positive interference with urate at three concentration levels (low, medium and high). Bilirubin (up to 300 mumol.l-1) caused a negative interference with creatinine at three concentration levels. Turbidity (trigliceride up to 4 mumol.l-1) stated a positive interference with creatinine at three concentration levels and with AST at two concentration levels (low and medium). Turbidity also caused a negative interference with urate at three concentration levels and with urea at two concentration levels (low and medium).

  15. Comment on ''Scalings for radiation from plasma bubbles''[Phys. Plasmas 17, 056708 (2010)

    SciTech Connect

    Corde, S.; Stordeur, A.; Malka, V.

    2011-03-15

    Thomas has recently derived scaling laws for x-ray radiation from electrons accelerated in plasma bubbles, as well as a threshold for the self-injection of background electrons into the bubble [A. G. R. Thomas, Phys. Plasmas 17, 056708 (2010)]. To obtain this threshold, the equations of motion for a test electron are studied within the frame of the bubble model, where the bubble is described by prescribed electromagnetic fields and has a perfectly spherical shape. The author affirms that any elliptical trajectory of the form x{sup '2}/{gamma}{sub p}{sup 2}+y{sup '2}=R{sup 2} is solution of the equations of motion (in the bubble frame), within the approximation p{sub y}{sup '2}/p{sub x}{sup '2}<<1. In addition, he highlights that his result is different from the work of Kostyukov et al. [Phys. Rev. Lett. 103, 175003 (2009)], and explains the error committed by Kostyukov-Nerush-Pukhov-Seredov (KNPS). In this comment, we show that numerically integrated trajectories, based on the same equations than the analytical work of Thomas, lead to a completely different result for the self-injection threshold, the result published by KNPS [Phys. Rev. Lett. 103, 175003 (2009)]. We explain why the analytical analysis of Thomas fails and we provide a discussion based on numerical simulations which show exactly where the difference arises. We also show that the arguments of Thomas concerning the error of KNPS do not hold, and that their analysis is mathematically correct. Finally, we emphasize that if the KNPS threshold is found not to be verified in PIC (Particle In Cell) simulations or experiments, it is due to a deficiency of the model itself, and not to an error in the mathematical derivation.

  16. Comment on ''Electron acceleration by a chirped Gaussian laser pulse in vacuum'' [Phys. Plasmas 13, 123108 (2006)

    SciTech Connect

    Gupta, D. N.; Hur, M. S.; Suk, H.

    2007-04-15

    Sohbatzadeh et al. [Phys. Plasmas 13, 123108 (2006)] have presented a scheme of vacuum electron acceleration by using a chirped Gaussian laser pulse. They assume a linear polarization of the laser pulse in this scheme. We point out that this might be an important assumption in their work and it can seriously influence the electron energy gain during laser acceleration. In this Comment, the circular polarization of a chirped laser pulse is employed and our results show higher electron energy gains.

  17. Comment on 'Undamped electrostatic plasma waves'[Phys. Plasmas 19, 092103 (2012)

    SciTech Connect

    Schamel, Hans

    2013-03-15

    The relevance of linear 'corner modes' for the description of coherent electrostatic structures, as proposed by Valentini et al.[Phys. Plasmas 19, 092103 (2012)], is questioned. Coherency in their on-dispersion simulation is instead found to be caused by particle trapping in agreement with Schamel's nonlinear wave model [Phys. Plasmas 19, 020501 (2012)]. The revealed small amplitude structures are hence of cnoidal electron hole type exhibiting vortices in phase space. They are ruled by trapping nonlinearity rather than by linearity or quasi-linear effects, as commonly assumed. Arguments are presented, which give preference to these cnoidal hole modes over Bernstein-Greene-Kruskal modes. To fully account for a realistic theoretical scenario, however, at least four ingredients are mandatory. Several corrections of the conventional body of thought about the proper kinetic wave description are proposed. They may prove useful for the general acceptance of this 'new' nonlinear wave concept concerning structure formation, updating several prevailing concepts such as the general validity of a linear wave Ansatz for small amplitudes, as assumed in their paper. It is conjectured that this nonlinear trapping model can be generalized to the vortex structures of similar type found in the more general setting of driven turbulence of magnetized plasmas. They appear as eddies in both, the phase and the position spaces, embedded intermittently on the Debye length scale.

  18. RESRAD-CHEM: A computer code for chemical risk assessment

    SciTech Connect

    Cheng, J.J.; Yu, C.; Hartmann, H.M.; Jones, L.G.; Biwer, B.M.; Dovel, E.S.

    1993-10-01

    RESRAD-CHEM is a computer code developed at Argonne National Laboratory for the U.S. Department of Energy to evaluate chemically contaminated sites. The code is designed to predict human health risks from multipathway exposure to hazardous chemicals and to derive cleanup criteria for chemically contaminated soils. The method used in RESRAD-CHEM is based on the pathway analysis method in the RESRAD code and follows the U.S. Environmental Protection Agency`s (EPA`s) guidance on chemical risk assessment. RESRAD-CHEM can be used to evaluate a chemically contaminated site and, in conjunction with the use of the RESRAD code, a mixed waste site.

  19. Ab initio local energy and local stress: application to tilt and twist grain boundaries in Cu and Al.

    PubMed

    Wang, Hao; Kohyama, Masanori; Tanaka, Shingo; Shiihara, Yoshinori

    2013-07-31

    The energy-density and stress-density schemes (Shiihara et al 2010 Phys. Rev. B 81 075441) within the projector augmented wave (PAW) method based on the generalized gradient approximation (GGA) have been applied to tilt and twist grain boundaries (GBs) and single vacancies in Cu and Al. Local energy and local stress at GBs and defects are obtained by integrating the energy and stress densities in each local region by the Bader integration using a recent algorithm (Yu et al 2011 J. Chem. Phys. 134 064111) as well as by the layer-by-layer integration so as to settle the gauge-dependent problem in the kinetic terms. Results are compared with those by the fuzzy-Voronoi integration and by the embedded atom method (EAM). The features of local energy and local stress at GBs and vacancies depend on the bonding nature of each material. Valence electrons in Al mainly located in the interatomic regions show remarkable response to structural disorder as significant valence charge redistribution or bond reconstruction, often leading to long-range variations of charges, energies and stresses, quite differently from d electrons in Cu mainly located near nuclei. All these features can be well represented by our local energy and local stress. The EAM potential for Al does not reproduce correct local energy or local stress, while the EAM potential for Cu provides satisfactory results.

  20. NARSTO EPA SS NEW YORK AIR CHEM PM MET DATA

    Atmospheric Science Data Center

    2014-04-25

    NARSTO EPA SS NEW YORK AIR CHEM PM MET DATA Project Title:  NARSTO ... Nitrogen Oxides Ozone Surface Winds Air Temperature Humidity Solar Irradiance Particulate Matter Ultraviolet Radiation Surface Pressure Nitric Acid Aerosol Extinction Aerosol Backscatter ...

  1. Response to 'Comment on 'Continuum modes in rotating plasmas: General equations and continuous spectra for large aspect ratio tokamaks' '[Phys. Plasmas 19, 064701 (2012)

    SciTech Connect

    Lakhin, V. P.; Ilgisonis, V. I.

    2012-06-15

    The equations for the continuous spectra derived in our paper [V. P. Lakhin and V. I. Ilgisonis, Phys. Plasmas 18, 092103 (2011)] can be reduced to the matrix form used by Goedbloed et al.[Phys. Plasmas 11, 28 (2004)]. It is shown that the assumptions made in our paper provide the elliptic flow regime and guarantee the existence of plasma equilibrium with nested magnetic surfaces of circular cross-section. The new results on magnetohydrodynamic instabilities of such tokamak equilibria obtained in our paper but absent in the paper by Goedbloed et al. are emphasized.

  2. Development of an integrated chemical weather prediction system for environmental applications at meso to global scales: NMMB/BSC-CHEM

    NASA Astrophysics Data System (ADS)

    Jorba, O.; Pérez, C.; Karsten, K.; Janjic, Z.; Dabdub, D.; Baldasano, J. M.

    2009-09-01

    forecasting applications in regional or global domains. An emission process allows the coupling of different emission inventories sources such as RETRO, EDGAR and GEIA for the global domain, EMEP for Europe and HERMES for Spain. The photolysis scheme is based on the Fast-J scheme, coupled with physics of each model layer (e.g., aerosols, clouds, absorbers as ozone) and it considers grid-scale clouds from the atmospheric driver. The dry deposition scheme follows the deposition velocity analogy for gases, enabling the calculation of deposition fluxes from airborne concentrations. No cloud-chemistry processes are included in the system yet (no wet deposition, scavenging and aqueous chemistry). The modeling system developments will be presented and first results of the gas-phase chemistry at global scale will be discussed. REFERENCES Janjic, Z.I., and Black, T.L., 2007. An ESMF unified model for a broad range of spatial and temporal scales, Geophysical Research Abstracts, 9, 05025. Pérez, C., Haustein, K., Janjic, Z.I., Jorba, O., Baldasano, J.M., Black, T.L., and Nickovic, S., 2008. An online dust model within the meso to global NMMB: current progress and plans. AGU Fall Meeting, San Francisco, A41K-03, 2008. Damian, V., Sandu, A., Damian, M., Potra, F., and Carmichael, G.R., 2002. The kinetic preprocessor KPP - A software environment for solving chemical kinetics. Comp. Chem. Eng., 26, 1567-1579. Sandu, A., and Sander, R., 2006. Technical note:Simulating chemical systems in Fortran90 and Matlab with the Kinetic PreProcessor KPP-2.1. Atmos. Chem. and Phys., 6, 187-195.

  3. PREFACE: Prospects in Neutrino Physics 2013 - NuPhys2013

    NASA Astrophysics Data System (ADS)

    2015-04-01

    The first "Prospects in Neutrino Physics 2013 - NuPhys2013" conference was held at the Institute of Physics, IoP, London, 19-20 December 2013 and was attended by about 130 delegates from institutions worldwide. Lunch and coffee breaks allowed discussions among delegates and speakers to take place in an informal setting. This conference is unique in discussing the worldwide strategy to address unresolved issues in neutrino physics, and shape the future directions of particle physics. We discussed the current status and focussed especially on the prospects of future experiments, their performance and physics reach. It is particularly timely due to the recent measurements in neutrino physics and planned worldwide experiments. The following topics were addressed: • Theory and Phenomenology Perspectives • Future Long and Short Baseline Neutrino Oscillation Experiments • Reactor neutrino and flux • Neutrinoless double beta decays • Solar, atmospheric, supernova neutrinos • Neutrino cosmology in which both the phenomenological and experimental aspects were equally addressed. World-leading experts in the different neutrino areas were invited to give review talks. To encourage and facilitate the participation of early-career researchers and PhD students, a poster session formed a key aspect of this meeting. The conference was organized by Francesca Di Lodovico and Silvia Pascoli. It was sponsored by the IoP through their Topic Research Meeting Grant, and also supported by Durham IPPP, ERC-207282, FP7 invisibles project, Queen Mary University of London.

  4. ChromPlot for MicroChemLab

    2001-12-19

    The software entitled "ChromPlot for MicroChemLab" is used to collect, display, and save data from the Sandia National Laboratories chemical analysis system dubbed MicroChemLab. Sensor data is streamed from a MicroChemLab unit into a computer thru RS-232 in a manner that is not amenable to plotting. Also, there is no direct way to start and stop the unit as is. This software rearranges the data into something that can be easily plotted in real-time thenmore » save the data into a text file. In addition, this software provides the users a means to start and stop the hardware. This software was written specifically for MicroChemLab. MicroChemLab data is delivered at 6- 7 pts/sec/channel in a two-channel system for 1-2 min. This code is written around that premise. It is written for Pentium or higher machines running Windows 9x/Me/NT/2000/XP. This software was not developed under the BMS CRADA; it is software we use in the lab for our own testing. Bristol Meyers Squibb (BMS) will use this software for testing an online process monitor based on MicroChemLab. They have not indicated their interest in marketing our device or the software.« less

  5. AEGIS Automated Targeting for the MSL ChemCam Instrument

    NASA Astrophysics Data System (ADS)

    Estlin, T.; Anderson, R. C.; Blaney, D. L.; Bornstein, B.; Burl, M. C.; Castano, R.; Gaines, D.; Judd, M.; Thompson, D. R.; Wiens, R. C.

    2013-12-01

    The Autonomous Exploration for Gathering Increased Science (AEGIS) system enables automated science data collection by a planetary rover. AEGIS has been in use on the Mars Exploration Rover (MER) mission Opportunity rover since 2010 to provide onboard targeting of the MER Panoramic Camera based on scientist-specified objectives. AEGIS is now being applied for use with the Mars Science Laboratory (MSL) mission ChemCam spectrometer. ChemCam uses a Laser Induced Breakdown Spectrometer (LIBS) to analyze the elemental composition of rocks and soil from up to seven meters away. ChemCam's tightly-focused laser beam (350-550 um) enables targeting of very fine-scale terrain features. AEGIS is being applied in two ways to help ChemCam collect valuable science data. The first application is to enable automated targeting of ChemCam during or after or in the middle of long drives. The majority of ChemCam measurements are collected by allowing the science team to select specific targets in rover images. However this requires the rover to stay in the same area while images are downlinked, analyzed for targets, and new commands uplinked. The only data that can be acquired without this communication cycle is via blind targeting, where measurements are often of soil patches vs. instead of more valuable targets such as rocks with specific properties. AEGIS is being applied to automatically analyze images onboard and select targets for ChemCam analysis. This approach allows the rover to autonomously select and sequence targeted measurements in an opportunistic fashion at different points along the rover's drive path. Rock targets can be prioritized for measurement based on various geologically relevant features, including size, shape and albedo. A second application is to enable intelligent pointing refinement of ChemCam when acquiring data of small targets, such as veins or concretions that are only a few millimeters wide. Due to backlash and other pointing challenges, it can often

  6. Comment on “Maxwell's equations and electromagnetic Lagrangian density in fractional form” [J. Math. Phys. 53, 033505 (2012)

    SciTech Connect

    Rabei, Eqab M.; Al-Jamel, A.; Widyan, H.; Baleanu, D.

    2014-03-15

    In a recent paper, Jaradat et al. [J. Math. Phys. 53, 033505 (2012)] have presented the fractional form of the electromagnetic Lagrangian density within the Riemann-Liouville fractional derivative. They claimed that the Agrawal procedure [O. P. Agrawal, J. Math. Anal. Appl. 272, 368 (2002)] is used to obtain Maxwell's equations in the fractional form, and the Hamilton's equations of motion together with the conserved quantities obtained from fractional Noether's theorem are reported. In this comment, we draw the attention that there are some serious steps of the procedure used in their work are not applicable even though their final results are correct. Their work should have been done based on a formulation as reported by Baleanu and Muslih [Phys. Scr. 72, 119 (2005)].

  7. Preface: phys. stat. sol. (b) 241/9

    NASA Astrophysics Data System (ADS)

    Morawetz, Klaus

    2004-07-01

    Modelling and Simulation in Molecular Systems, Mesoscopic Structures, and Material Science was the title of a workshop held at the University of Technology in Chemnitz from 21 to 23 April 2004. This workshop coincided with the 50th birthday of Michael Schreiber. Therefore, the idea to publish a special issue is supported by two good reasons. First, a topical collection is appropriate for giving an overview about a field and to initiate further studies. This is one intention of the present issue. Second, the birthday is a suitable occasion for reflecting on the status of the different fields where Michael Schreiber has been active himself. Motivated by the characteristic name of the workshop (MS4), which expresses the broad range of his activities, the contributions are grouped into three main chapters: Disorder and Interaction, Phase Transitions and Criticality, and Transport Properties.The first part starts with the currently intensively discussed topic of composite Fermions in the paper by B. Kramer et al. This method of rewriting correlations as new quasiparticles has amongst other things the merit of explaining such exciting phenomena as the fractional quantum Hall effect. The methodological questions of Ward identities, causality, and conservation laws are the focus of the systematic investiga-tion in the second article by V. Janis et al. which concentrates on the problem of disorder and configura-tional averaging. The interplay between disorder and correlation is treated in the third contribution by C. Schuster et al., where different theoretical methods are tested on the problem of Friedel oscillations within the one-dimensional Heisenberg and Hubbard model. In the next contribution, M. Berciu et al. focus on localization as one consequence of disorder. The localized and extended electronic states are treated, together with the magnetic degrees of freedom, like spin waves. One of the astonishing consequence of localiza-tion is the observation of resonant

  8. Detection of Zn with ChemCam on Mars

    NASA Astrophysics Data System (ADS)

    Lasue, J.; Clegg, S. M.; Forni, O.; Cousin, A.; Wiens, R. C.; Lanza, N.; Mangold, N.; Berger, J.; Blaney, D.; Fabre, C.; Gasnault, O.; Johnson, J.; LeDeit, L.; Le Mouélic, S.; Maurice, S.; M. S. L. Science Team

    2015-10-01

    C h e m C a m i s a L a s e r- I n d u c e d B r e a k d o w n Spectroscopy (LIBS) instrument on-board the NASA Curiosity rover currently exploring Mars. ChemCam can analyze the chemical composition of geological samples without preparation and at a distance by detecting the laser induced atomic emission lines from elements present [1, 2]. ChemCam is sensitive to most chemical elements. In addition to the major elements, ChemCam can be used to detect and quantify a set of minor and trace elements such as Li, Sr, Ba, and Rb using univariate and multivariate regression techniques [3]. Mn has also been detected and quantified with ChemCam at high concentrations indicating that highly oxidizing conditions must have occurred on the surface of Mars [4]. We report here the detection of high Zn content targets with ChemCam at the Kimberley location at Gale Crater that are linked to high-Mn concentrations.

  9. Comment on ``The effects of Si doping on dislocation movement and tensile stress in GaN films'' [J. Appl. Phys. 109, 073509 (2011)

    NASA Astrophysics Data System (ADS)

    Dadgar, A.; Krost, A.

    2011-11-01

    In the publication by Moram et al. [J. Appl. Phys. 109, 073509 (2011)], some statements were made which disagree with the measurements presented by the authors of the article. In particular, silicon doping is claimed to suppress dislocation movement in GaN epitaxy hampering stress reduction during growth. We show that the data indeed prove the opposite, in agreement with prior publications.

  10. Applying RESRAD-CHEM for chemical risk assessment

    SciTech Connect

    Cheng, J.J.; Yu, C.

    1995-07-01

    RESRAD-CHEM is a multiple pathway analysis computer code to evaluate chemically contaminated sites; it was developed at Argonne National Laboratory for the US Department of Energy. The code is designed to predict human health risks from exposure to hazardous chemicals and to derive cleanup criteria for chemically contaminated soils. It consists of environmental fate and transport models and is capable of predicting chemical concentrations over time in different environmental media. The methodology used in RESRAD-CHEM for exposure assessment and risk characterization follows the US Environmental Protection Agency`s guidance on Human Health Evaluation for Superfund. A user-friendly interface is incorporated for entering data, operating the code, and displaying results. RESRAD-CHEM is easy to use and is a powerful tool to assess chemical risk from environmental exposure.

  11. PubChem as a public resource for drug discovery.

    PubMed

    Li, Qingliang; Cheng, Tiejun; Wang, Yanli; Bryant, Stephen H

    2010-12-01

    PubChem is a public repository of small molecules and their biological properties. Currently, it contains more than 25 million unique chemical structures and 90 million bioactivity outcomes associated with several thousand macromolecular targets. To address the potential utility of this public resource for drug discovery, we systematically summarized the protein targets in PubChem by function, 3D structure and biological pathway. Moreover, we analyzed the potency, selectivity and promiscuity of the bioactive compounds identified for these biological targets, including the chemical probes generated by the NIH Molecular Libraries Program. As a public resource, PubChem lowers the barrier for researchers to advance the development of chemical tools for modulating biological processes and drug candidates for disease treatments.

  12. EarthChem: Next Developments to Meet New Demands (Invited)

    NASA Astrophysics Data System (ADS)

    Lehnert, K. A.; Walker, D.; Block, K. A.; Ash, J. M.; Chan, C.

    2009-12-01

    EarthChem is a community-driven effort to facilitate the discovery, access, and preservation of geochemical data to support research and enable new and better science. After its first 4 years of development, EarthChem has established itself as a leading community resource that offers to its users a range of data services comprising: the EarthChem Portal as a central access point to geochemical data in federated databases with tools for data discovery, data access, and data analysis; the Geochemical Resource Library that serves as a repository for user-submitted data and features an online submission tool and a searchable metadata catalog; topical data collections such as the Deep Lithosphere Dataset that are developed and maintained by EarthChem; and GEOCHRON, a system for easy population and access of geochronology and thermochronology data. Growing demands for user-based data contributions, long-term data archiving, interoperability, and expanded data coverage will be addressed in EarthChem’s next development phase, during which EarthChem will enhance its information technology infrastructure, create new digital content, expand partnerships, and continue to promote the implementation of more open and standardized data reporting in geochemistry. Large emphasis will be placed on the development of services that help investigators to organize and manage their data in a way that submission of the data and metadata to EarthChem becomes effortless, seamless, and comprehensive, and that also facilitates the publication of data. The new EarthChem Repository will provide data storage and stewardship for the widest range of geochemical data sets and data collections, with tools for data submission and a data publication service that will allow users to obtain Digital Object Identifier for Scientific Primary Data (STD-DOI) to make their submitted data citable as publications. These applications are expected to ensure more efficient and timely growth of the data

  13. Correction: Theoretical study and design of multifunctional phosphorescent platinum(ii) complexes containing triarylboron moieties for efficient OLED emitters.

    PubMed

    Wu, Yong; Shan, Guo-Gang; Li, Hai-Bin; Wu, Shui-Xing; Ren, Xin-Yao; Geng, Yun; Su, Zhong-Min

    2015-02-14

    Correction for 'Theoretical study and design of multifunctional phosphorescent platinum(ii) complexes containing triarylboron moieties for efficient OLED emitters' by Yong Wu et al., Phys. Chem. Chem. Phys., 2015, DOI: .

  14. Correction: Enhanced photocatalytic activity of a self-stabilized synthetic flavin anchored on a TiO2 surface.

    PubMed

    Pandiri, Manjula; Shaham-Waldmann, Nurit; Hossain, Mohammad S; Foss, Frank W; Rajeshwar, Krishnan; Paz, Yaron

    2016-09-14

    Correction for 'Enhanced photocatalytic activity of a self-stabilized synthetic flavin anchored on a TiO2 surface' by Manjula Pandiri et al., Phys. Chem. Chem. Phys., 2016, 18, 18575-18583. PMID:27509005

  15. Correction: Spectroscopic characteristics of the OSIRIS near-backscattering crystal analyser spectrometer on the ISIS pulsed neutron source.

    PubMed

    Telling, Mark T F; Campbell, Stuart I; Engberg, Dennis; Martín Y Marero, David; Andersen, Ken H

    2016-03-21

    Correction for 'Spectroscopic characteristics of the OSIRIS near-backscattering crystal analyser spectrometer on the ISIS pulsed neutron source' by Mark T. F. Telling et al., Phys. Chem. Chem. Phys., 2005, 7, 1255-1261.

  16. Correction: The impact of doping rates on the morphologies of silver and gold nanowires grown in helium nanodroplets.

    PubMed

    Volk, Alexander; Thaler, Philipp; Knez, Daniel; Hauser, Andreas W; Steurer, Johannes; Grogger, Werner; Hofer, Ferdinand; Ernst, Wolfgang E

    2016-01-28

    Correction for 'The impact of doping rates on the morphologies of silver and gold nanowires grown in helium nanodroplets' by Alexander Volk et al., Phys. Chem. Chem. Phys., 2016, DOI: 10.1039/c5cp06248a. PMID:26728840

  17. Physics of the Cosmos Program Analysis Group (PhysPAG) Report

    NASA Astrophysics Data System (ADS)

    Nousek, John A.

    2015-01-01

    The Physics of the Cosmos Program Analysis Group (PhysPAG) serves as a forum for soliciting and coordinating input and analysis from the scientific community in support of the PCOS program objectives. I will outline the activities of the PhysPAG over the past year, since the last meeting during the AAS meeting in National Harbor, and mention the activities of the PhysPAG related Scientific Interest Groups.

  18. Preface: phys. stat. sol. (a) 202/12

    NASA Astrophysics Data System (ADS)

    Neumann, Wolfgang; Stutzmann, Martin; Hildebrandt, Stefan

    2005-09-01

    The present special issue contains a collection of Original Papers dedicated to Professor Johannes Heydenreich on the occasion of his 75th birthday.Johannes Heydenreich, born on 20 June 1930 in Plauen/Vogtland near Dresden, studied physics at the Pädagogische Hochschule Potsdam, where he obtained his first academic degree Dipl. Phys. in 1958. He received his doctoral degree at the Martin Luther University in Halle in 1961 and the Habilitation degree in 1969. Already during his studies in Potsdam, he showed an interest in electron microscopy due to the influence of his teacher and supervisor Prof. Picht, one of the pioneers in electron optics. His interests were strengthened when Johannes Heydenreich did the experimental work for his Diploma degree at the Institute for Experimental Physics of the University of Halle, where he met Prof. Heinz Bethge for the first time. This was the beginning of a fruitful and longstanding collaboration. In 1962 Johannes Heydenreich joined the team of the later Institute for Solid State Physics and Electron Microscopy of the Academy of Sciences of the GDR, in Halle, for which the basis was laid by Prof. Bethge in 1960.Heydenreich has been working as Assistant Director for many years and played a decisive role in introducing and organising the various techniques of electron microscopy in the institute.The research activities of Prof. Heydenreich covered a broad spectrum over the years. At the beginning of his career he made significant contributions in the field of electron mirror microscopy. After that, his main interests were focused on transmission electron microscopy, ranging from diffraction contrast analysis of crystal defects to high-resolution electron microscopy and image processing. His favourite field was studies of defect-induced phenomena in advanced materials. The so-called Bethge-Heydenreich, the book Electron Microscopy in Solid State Physics, published at first in a German edition in 1982 and later in a revised

  19. NARSTO EPA SS ATLANTA 1999 CHEM PM MET DATA

    Atmospheric Science Data Center

    2014-04-25

    NARSTO EPA SS ATLANTA 1999 CHEM PM MET DATA Note: The negative sign is ... the longitude in the following data files: NARSTO_EPA_SS_ATLANTA_GAS_GAS_DATA_1_KB_V1.csv and NARSTO_EPA_SS_ATLANTA_MET_MET_DATA_1_KB_V1.csv Project Title:  NARSTO ...

  20. NARSTO SOS99NASH SURFACE MET CHEM DATA

    Atmospheric Science Data Center

    2014-04-25

    NARSTO SOS99NASH SURFACE MET CHEM DATA Project Title:  NARSTO Discipline:  Tropospheric Chemistry Field Campaigns Aerosols Level:  L2 ... Sulfur Dioxide Ozone Solar Radiation Humidity Surface Winds Air Temperature Order Data:  ASDC Order Tool: ...

  1. NARSTO EPA SS ST LOUIS AIR CHEM PM MET DATA

    Atmospheric Science Data Center

    2014-05-07

    NARSTO EPA SS ST LOUIS AIR CHEM PM MET DATA Project Title:  NARSTO ... Aethaelometer Anemometer Rain Gauge Pressure Sensor Radiometers Temperature Sensor Weighing Balance AA ... Amount Surface Pressure Solar Radiation Surface Air Temperature Particulates Trace Metals Order Data:  ...

  2. ChemCam Depth Profiles at Gale Crater to Assess Coating and Alteration Distribution and Chemistry

    NASA Astrophysics Data System (ADS)

    Blaney, D. L.; Clegg, S. M.; Wiens, R. C.; Maurice, S.; Lanza, N.; Bridges, N.

    2014-12-01

    Coating and rock alteration formation on Mars is constrained by both the availability of water and rock composition. Detection of these materials depends on the both formation rate and the rate of abrasion that these alteration products and coatings experience. ChemCam on the Curiosity rover can investigate coating/alteration formation and preservation by looking at chemical composition as a function of depth into the rock. ChemCam LIBS works by firing a laser focused to a 350 - 550 mm diameter spot that produces plasma from the rock. Spectra of elemental emission lines are recorded from 240-850 nm and used to determine the elemental composition of the rock. A chemical composition is generated from each individual spectrum. Each laser firing penetrates deeper into the rock allowing for a composition as a function of depth to be determined. By comparing geochemical trends from the beginning and end of the observations evidence for coatings and alteration can be assessed by geologic setting and rock type. Previous ChemCam work has identified Li variations (Ollila et al 2014) and MnO coatings (Lanza et al 2014) on a few rocks with high abundances of these elements. However this work is the first systematic assessment of alteration and coatings in the entire data set. From landing until Sol 583 there were 2,610 good quality ChemCam rock and outcrop observations. These measurements were assessed for internal elemental composition variability by the calculation of heterogeneity index. Only 7% (178) had positive internal heterogeneity. However, internal heterogeneity can be due to other factors besides coatings and alteration. Thick soil coverage and differential sampling of materials in coarse-grained rocks also produce positive heterogeneity indexes. The actual number of potential coatings at Gale is significantly lower. For most of Gale, current geochemical alteration rates are slower the rate of abrasion. This result is consistent with limited availability of water in

  3. Preface: phys. stat. sol. (a) 202/7

    NASA Astrophysics Data System (ADS)

    Pollak, Fred H.; Misiewicz, Jan; Sitarek, Piotr

    2005-05-01

    We have recently observed a growing interest in using the powerful technique of optical modulation spectroscopy. These applications are related mostly to the characterization of low dimensional semiconductor structures and devices based on them.The International Workshop on Modulation Spectroscopy of Semiconductor Structures (MS3) at the beginning of July 2004 gathered in Wrocaw (in the southwest part of Poland) almost 40 participants, half of them from abroad. The 8 invited and 16 contributed talks were presented by the leaders of research teams from the USA, Japan, Taiwan, Canada, Germany, France, the Netherlands, Sweden, Ireland, Russia, Lithuania and Poland. Part of the MS3 workshop was held at the Laboratory of Advanced Optical Spectroscopy, Institute of Physics, Wrocaw University of Technology, where discussions on technical matter of the modulation spectroscopy were carried out in a relaxing atmosphere over a cup of coffee.The topics of the MS3 workshop included: advantages of photoreflectance, electroreflectance, contactless electroreflectance, thermoreflectance, differential reflectance and wavelength-modulated surface photovoltage spectroscopy. The applications of the above methods to investigate transistor, diode and laser structures including VCSELs, low dimensional structures of both wings of the spectrum, i.e. wide band gap materials like GaN, AlGaN, ZnO and low band gap materials such as GaInN(Sb)As, InAs, InSb, and FeSi2 were demonstrated.It is our great pleasure to publish the most interesting of the MS3 workshop presentations in this issue of physica status solidi (a).The organizers acknowledge Wrocaw University of Technology, the Center of Exellence CEPHONA from the Institute of Electron Technology in Warsaw and the Polish Committee for Scientific Research for financial support of the workshop.

  4. Preface: phys. stat. sol (a) 203/9

    NASA Astrophysics Data System (ADS)

    Duewski, P.; Bristowe, P.; Maurice, J.-L.; Komninou, P.

    2006-07-01

    This special issue contains a selection of papers that were presented at a symposium on Interfacial Processes and Properties of Advanced Materials (IPAM05) held at the E-MRS Fall Meeting, Warsaw, Poland on 5-7 September 2005. The symposium was conceived and inspired by the success of its predecessor (IPAM04) held at the University of Caen, France in June 2004.The symposium attracted over sixty contributions and was organized around five areas: Interfaces and dislocations in compound semiconductors, Gate oxide interfaces, Interfaces and defects in electroceramics, Metal-metal interfaces and interfacial modeling, and Interfaces in nano-structured and amorphous thin-film systems. The focus was on the influence of buried interfaces on the functionality of various electronic and opto-electronic devices such as lasers, ferroelectric memories, CMOS and magnetic disks. Therefore the materials addressed at the symposium included compound semiconductors (e.g. GaN, CdTe, ZnO), perovskites (e.g. SrTiO3), dielectrics (e.g. HfO2, SiO2, Al2O3), and metals (e.g. Fe/V superlattices). The aim of the symposium was to bring together leading interface experts, both experimental and theoretical, to explore the connection between interfacial properties (atomic and electronic structure, segregation, diffusion, kinetics) and materials performance in a device application. Papers were presented that described the use of a variety of sophisticated experimental techniques to explore the interfacial properties including HRTEM, X-ray high-resolution diffraction, Raman spectroscopy, STM, AFM, PL spectroscopy, SIMS and electrical and magnetic measurements. The theoretical work included applications of density functional theory, atomistic simulations, dislocation theory and finite element modeling. The program stimulated many exciting and productive discussions between experimentalists and theorists. The ultimate objective was to improve our knowledge of the role of interfaces on the properties of

  5. Preface: phys. stat. sol. (b) 242/9

    NASA Astrophysics Data System (ADS)

    Sánchez, Maria

    2005-07-01

    The XVII Latin American Symposium on Solid State Physics took place in the conference rooms of the Convent San Francisco de Asis, in the heart of the Old Havana. The sixteen previous editions were organized in eight different countries; the last two were in Colombia (Cartagena, 1999) and Venezuela (Merida, 2002). After eighteen years the meeting came back to Havana in 2004.The program topics included: Surfaces and interfaces analysis; Spintronics; Magnetism; Materials and energy; Ab-initio methods, simulations and modeling in solids; Nanophysics, nanomaterials and nanotechnology; New materials, properties and applications; Preparation of materials, thin films and characterization; High temperature superconductivity; Techniques of structural analysis in solids. The program included 6 plenary talks, 13 invited talks, 58 oral presentations (in eight sessions) and 200 poster contributions (in four poster sessions).The meeting attracted more than 200 participants from 14 countries. The physica status solidi Young Researcher Award sponsored by Wiley-VCH was conferred at the meeting. This prize was divided between two participants: Clara Calderón (Study of electrical transport properties of ZnO thin films used as front contact of solar cells) from Colombia and Aim?? Pelaiz Barranco (AC behavior in lanthanum modified PZT ferroelectric ceramics) from Cuba. Special Mentions went to Val??rie Halté (Femtosec-ond dynamics of transmission of gold arrays of sub-wavelength holes) from France, Erick Larramendi Cancio (Cd desorption induced by Zn exposure during atomic layer epitaxy of CdxZn1-xTe) and Julio Cesar Rimada Herrera (Quantum and conversion efficiency calculation of AlGaAs/GaAs multiple quantum well solar cells) from Cuba.Nanostructures and in general low dimensional physics related to different systems was a very hot topic during the meeting. Some talks and presentations were devoted to optoelectronic materials and devices. Characterization of solids by different

  6. Application of distance correction to ChemCam laser-induced breakdown spectroscopy measurements

    NASA Astrophysics Data System (ADS)

    Mezzacappa, A.; Melikechi, N.; Cousin, A.; Wiens, R. C.; Lasue, J.; Clegg, S. M.; Tokar, R.; Bender, S.; Lanza, N. L.; Maurice, S.; Berger, G.; Forni, O.; Gasnault, O.; Dyar, M. D.; Boucher, T.; Lewin, E.; Fabre, C.

    2016-06-01

    Laser-induced breakdown spectroscopy (LIBS) provides chemical information from atomic, ionic, and molecular emissions from which geochemical composition can be deciphered. Analysis of LIBS spectra in cases where targets are observed at different distances, as is the case for the ChemCam instrument on the Mars rover Curiosity, which performs analyses at distances between 2 and 7.4 m is not a simple task. In our previous work we showed that spectral distance correction based on a proxy spectroscopic standard created from first-shot dust observations on Mars targets ameliorates the distance bias in multivariate-based elemental-composition predictions of laboratory data. In this work, we correct an expanded set of neutral and ionic spectral emissions for distance bias in the ChemCam data set. By using and testing different selection criteria to generate multiple proxy standards, we find a correction that minimizes the difference in spectral intensity measured at two different distances and increases spectral reproducibility. When the quantitative performance of distance correction is assessed, there is improvement for SiO2, Al2O3, CaO, FeOT, Na2O, K2O, that is, for most of the major rock forming elements, and for the total major-element weight percent predicted. However, for MgO the method does not provide improvements while for TiO2, it yields inconsistent results. In addition, we have observed that many emission lines do not behave consistently with distance, evidenced from laboratory analogue measurements and ChemCam data. This limits the effectiveness of the method.

  7. ChemCam Passive Reflectance Spectroscopy at Gale Crater, Mars

    NASA Astrophysics Data System (ADS)

    Johnson, J. R.; Bell, J. F.; Cloutis, E.; Bender, S.; Blaney, D. L.; Ehlmann, B. L.; Gasnault, O.; Kinch, K. M.; Le Mouelic, S.; Rice, M. S.; Wiens, R. C.; DeFlores, L.; Team, M.

    2013-12-01

    The Laser-Induced Breakdown Spectrometer (LIBS) portion of the ChemCam instrument on the Mars Science Laboratory Curiosity rover uses 3 dispersive spectrometers to cover the ultraviolet (240-342 nm), visible (382-469 nm) and visible/near-infrared (474-906 nm) spectral regions at high spectral (<0.5nm) and spatial (0.65mrad) resolution. In active LIBS mode, light emitted from a laser-generated plasma is dispersed onto these spectrometers and used to detect elemental emission lines. Typical observations include 3 msec-exposure 'dark' spectra (acquired with the LIBS laser off) used to remove the background signal from the LIBS measurement. Similar 'passive' observations of the ChemCam calibration target holder can be made at similar times of day and at identical exposure times (to minimize variations from dark current). Because this target exhibits ~95% flat reflectance in the ~400-900 nm region, radiance spectra ratios (surface/calibration target) can be normalized to known calibration target lab spectra to produce relative reflectance spectra (400-900 nm) with an estimated accuracy of 10-20%. Initial results replicated the known spectral shape and overall reflectance values of the ChemCam calibration targets and green color chip on the Mastcam calibration target. Dust contamination was evident, although dust on the ChemCam calibration targets is minimized by their tilted placement on the rover deck. All ChemCam targets that were sunlit during LIBS acquisition (~80% of all measurements) provide 'dark' spectra for which relative reflectance spectra can be obtained. Owing to the dusty nature of the Gale landing sites, passive spectra observed to date exhibit spectral shapes indicative of ferric phases, similar to spectra of palagonitic soils. Most spectra are bracketed in reflectance by typical 'bright' and 'dark' spectra from the OMEGA and CRISM orbital spectrometers. Preliminary Mastcam reflectance spectra are similar, providing additional confidence regarding the

  8. ChemCalc: a building block for tomorrow's chemical infrastructure.

    PubMed

    Patiny, Luc; Borel, Alain

    2013-05-24

    Web services, as an aspect of cloud computing, are becoming an important part of the general IT infrastructure, and scientific computing is no exception to this trend. We propose a simple approach to develop chemical Web services, through which servers could expose the essential data manipulation functionality that students and researchers need for chemical calculations. These services return their results as JSON (JavaScript Object Notation) objects, which facilitates their use for Web applications. The ChemCalc project http://www.chemcalc.org demonstrates this approach: we present three Web services related with mass spectrometry, namely isotopic distribution simulation, peptide fragmentation simulation, and molecular formula determination. We also developed a complete Web application based on these three Web services, taking advantage of modern HTML5 and JavaScript libraries (ChemDoodle and jQuery). PMID:23480664

  9. ChemCalc: a building block for tomorrow's chemical infrastructure.

    PubMed

    Patiny, Luc; Borel, Alain

    2013-05-24

    Web services, as an aspect of cloud computing, are becoming an important part of the general IT infrastructure, and scientific computing is no exception to this trend. We propose a simple approach to develop chemical Web services, through which servers could expose the essential data manipulation functionality that students and researchers need for chemical calculations. These services return their results as JSON (JavaScript Object Notation) objects, which facilitates their use for Web applications. The ChemCalc project http://www.chemcalc.org demonstrates this approach: we present three Web services related with mass spectrometry, namely isotopic distribution simulation, peptide fragmentation simulation, and molecular formula determination. We also developed a complete Web application based on these three Web services, taking advantage of modern HTML5 and JavaScript libraries (ChemDoodle and jQuery).

  10. Preface: phys. stat. sol. (b) 242/1

    NASA Astrophysics Data System (ADS)

    Ginzburg, V. L.; Maksimov, E. G.

    2005-01-01

    structure. This point is discussed by J. Phillips in this issue.There are also many experimental indications in favor of the existence of a strong EPI in the HTSC cuprates. For example, the behavior of the electron relaxation, the peculiarities of the phonon spectra, the interaction of the Josephson current with phonons, and the electron mass renormalization. All these phenomena have been discussed in the recent Review Articles [3, 4]. Currently, additional evidence was provided which has thrown new light on the role played by the EPI in HTSC systems. These are the ARPES experiments conducted by the Stanford group, which have given an unambiguous proof of the electron mass renormalization due to the EPI. A Review Article of this group by T. Cuk et al. is also presented in this issue. We should also mention the contribution of L. Pintschovius who presented new interesting results on the electron-phonon coupling effects observed by means of inelastic neutron scattering.A comprehensive discussion of a major part of the electron-phonon coupling effects presented in the Review Articles [1, 3] has been based on the traditional approach of the Eliashberg type. Up to now, we consider this approach to be quite suitable for pursuing a number of goals, mainly for describing properties of the normal state. Nevertheless, we do not disclaim the importance of more detailed investigations of the EPI, which take into account the strong anisotropy, the interplay between electron-phonon and electron-electron interaction, and the non-adiabatic effects. Four Review Articles in this issue, by Schneider, by Rösch, Han, Gunnarsson and Crespi, by Kuli and Dolgov, and by Cappelluti and Pietronero are devoted to different aspects of these problems.To conclude, we would like to emphasize that the main problem related to the mechanism of superconductivity in the HTSC cuprates is the interplay between the strong EPI and the electron exchange and correlation. Unfortunately, previous work did not crack

  11. ChemCam rock laser for Mars Science Laboratory "Curiosity"

    ScienceCinema

    Wiens, Roger

    2016-07-12

    Los Alamos has a long history of space-related instruments, tied primarily to its role in defense-related treaty verification. Space-based detectors have helped determine the differences between signals from lightning bolts and potential nuclear explosions. LANL-developed gamma-ray detection instruments first revealed the existence of what we now know as gamma-ray bursts, an exciting area of astrophysical research. And the use of LANL instruments on varied space missions continues with such products as the ChemCam rock laser for NASA, shown here. The Engineering Model of the ChemCam Mars Science Laboratory rover instrument arrived at NASA's Jet Propulsion Laboratory on February 6, 2008. The Flight Model was shipped in August, 2010 for installation on the rover at JPL. ChemCam will use imaging and laser-induced breakdown spectroscopy (LIBS) to determine rock and soil compositions on Mars, up to 9 meters from the rover. The engineering model is being integrated into the rover test bed for the development and testing of the rover software. The actual flight model components were concurrently assembled at Los Alamos and in Toulouse, France. The Mars Science Laboratory is scheduled to launch in 2011. Animations courtesy of JPL/NASA.

  12. ChemCam rock laser for Mars Science Laboratory "Curiosity"

    SciTech Connect

    Wiens, Roger

    2010-09-03

    Los Alamos has a long history of space-related instruments, tied primarily to its role in defense-related treaty verification. Space-based detectors have helped determine the differences between signals from lightning bolts and potential nuclear explosions. LANL-developed gamma-ray detection instruments first revealed the existence of what we now know as gamma-ray bursts, an exciting area of astrophysical research. And the use of LANL instruments on varied space missions continues with such products as the ChemCam rock laser for NASA, shown here. The Engineering Model of the ChemCam Mars Science Laboratory rover instrument arrived at NASA's Jet Propulsion Laboratory on February 6, 2008. The Flight Model was shipped in August, 2010 for installation on the rover at JPL. ChemCam will use imaging and laser-induced breakdown spectroscopy (LIBS) to determine rock and soil compositions on Mars, up to 9 meters from the rover. The engineering model is being integrated into the rover test bed for the development and testing of the rover software. The actual flight model components were concurrently assembled at Los Alamos and in Toulouse, France. The Mars Science Laboratory is scheduled to launch in 2011. Animations courtesy of JPL/NASA.

  13. ChemCam Rock Laser for the Mars Science Laboratory

    SciTech Connect

    LANL

    2008-03-24

    Los Alamos has a long history of space-related instr... Los Alamos has a long history of space-related instruments, tied primarily to its role in defense-related treaty verification. Space-based detectors have helped determine the differences between signals from lightning bolts and potential nuclear explosions. LANL-developed gamma-ray detection instruments first revealed the existence of what we now know as gamma-ray bursts, an exciting area of astrophysical research. And the use of LANL instruments on varied space missions continues with such products as the ChemCam rock laser for NASA, shown here. The Engineering Model of the ChemCam Mars Science Laboratory rover instrument arrived at NASA's Jet Propulsion Laboratory on February 6, 2008. ChemCam will use imaging and laser-induced breakdown spectroscopy (LIBS) to determine rock and soil compositions on Mars, up to 9 meters from the rover. The engineering model is being integrated into the rover test bed for the development and testing of the rover software. The actual flight model components are concurrently being assembled at Los Alamos and in Toulouse, France, and will be delivered to JPL in July. The Mars Science Laboratory is scheduled to launch in 2009. Animations courtesy of JPL/NASA.

  14. ChemCam Rock Laser for the Mars Science Laboratory

    ScienceCinema

    LANL

    2016-07-12

    Los Alamos has a long history of space-related instr... Los Alamos has a long history of space-related instruments, tied primarily to its role in defense-related treaty verification. Space-based detectors have helped determine the differences between signals from lightning bolts and potential nuclear explosions. LANL-developed gamma-ray detection instruments first revealed the existence of what we now know as gamma-ray bursts, an exciting area of astrophysical research. And the use of LANL instruments on varied space missions continues with such products as the ChemCam rock laser for NASA, shown here. The Engineering Model of the ChemCam Mars Science Laboratory rover instrument arrived at NASA's Jet Propulsion Laboratory on February 6, 2008. ChemCam will use imaging and laser-induced breakdown spectroscopy (LIBS) to determine rock and soil compositions on Mars, up to 9 meters from the rover. The engineering model is being integrated into the rover test bed for the development and testing of the rover software. The actual flight model components are concurrently being assembled at Los Alamos and in Toulouse, France, and will be delivered to JPL in July. The Mars Science Laboratory is scheduled to launch in 2009. Animations courtesy of JPL/NASA.

  15. ChemProt: a disease chemical biology database.

    PubMed

    Taboureau, Olivier; Nielsen, Sonny Kim; Audouze, Karine; Weinhold, Nils; Edsgärd, Daniel; Roque, Francisco S; Kouskoumvekaki, Irene; Bora, Alina; Curpan, Ramona; Jensen, Thomas Skøt; Brunak, Søren; Oprea, Tudor I

    2011-01-01

    Systems pharmacology is an emergent area that studies drug action across multiple scales of complexity, from molecular and cellular to tissue and organism levels. There is a critical need to develop network-based approaches to integrate the growing body of chemical biology knowledge with network biology. Here, we report ChemProt, a disease chemical biology database, which is based on a compilation of multiple chemical-protein annotation resources, as well as disease-associated protein-protein interactions (PPIs). We assembled more than 700,000 unique chemicals with biological annotation for 30,578 proteins. We gathered over 2-million chemical-protein interactions, which were integrated in a quality scored human PPI network of 428,429 interactions. The PPI network layer allows for studying disease and tissue specificity through each protein complex. ChemProt can assist in the in silico evaluation of environmental chemicals, natural products and approved drugs, as well as the selection of new compounds based on their activity profile against most known biological targets, including those related to adverse drug events. Results from the disease chemical biology database associate citalopram, an antidepressant, with osteogenesis imperfect and leukemia and bisphenol A, an endocrine disruptor, with certain types of cancer, respectively. The server can be accessed at http://www.cbs.dtu.dk/services/ChemProt/. PMID:20935044

  16. CHEM-Based Self-Deploying Spacecraft Radar Antennas

    NASA Technical Reports Server (NTRS)

    Sokolowski, Witold; Huang, John; Ghaffarian, Reza

    2004-01-01

    A document proposes self-deploying spacecraft radar antennas based on cold hibernated elastic memory (CHEM) structures. Described in a number of prior NASA Tech Briefs articles, the CHEM concept is one of utilizing open-cell shape-memory-polymer (SMP) foams to make lightweight structures that can be compressed for storage and can later be expanded, then rigidified for use. A CHEM-based antenna according to the proposal would comprise three layers of microstrip patches and transmission lines interspersed with two flat layers of SMP foam, which would serve as both dielectric spacers and as means of deployment. The SMP foam layers would be fabricated at full size at a temperature below the SMP glass-transition temperature (Tg). The layers would be assembled into a unitary structure, which, at temperature above Tg, would be compacted to much smaller thickness, then rolled up for storage. Next, the structure would be cooled to below Tg and kept there during launch. Upon reaching the assigned position in outer space, the structure would be heated above Tg to make it rebound to its original size and shape. The structure as thus deployed would then be rigidified by natural cooling to below Tg

  17. The Potassic Sedimentary Rocks in Gale Crater, Mars, as Seen by ChemCam Onboard Curiosity.

    USGS Publications Warehouse

    Le Deit, Laetitia; Mangold, Nicolas; Forni, Olivier; Cousin, Agnes; Lasue, Jeremie; Schröder, Susanne; Wiens, Roger C.; Sumner, Dawn Y.; Fabre, Cecile; Stack, Katherine M.; Anderson, Ryan; Blaney, Diana L.; Clegg, Samuel M.; Dromart, Gilles; Fisk, Martin; Gasnault, Olivier; Grotzinger, John P.; Gupta, Sanjeev; Lanza, Nina; Le Mouélic, Stephane; Maurice, Sylvestre; McLennan, Scott M.; Meslin, Pierre-Yves; Nachon, Marion; Newsom, Horton E.; Payre, Valerie; Rapin, William; Rice, Melissa; Sautter, Violaine; Treiman, Alan H.

    2016-01-01

    The Mars Science Laboratory rover Curiosity encountered potassium-rich clastic sedimentary rocks at two sites in Gale Crater, the waypoints Cooperstown and Kimberley. These rocks include several distinct meters-thick sedimentary outcrops ranging from fine sandstone to conglomerate, interpreted to record an ancient fluvial or fluvio-deltaic depositional system (Grotzinger et al., 2015). From ChemCam LIBS chemical analyses, this suite of sedimentary rocks has an overall mean K2O abundance that is more than five times higher than that of the average Martian crust. The combined analysis of ChemCam data with stratigraphic and geographic locations reveals that the mean K2O abundance increases upward through the stratigraphic section. Chemical analyses across each unit can be represented as mixtures of several distinct chemical components, i.e. mineral phases, including K-bearing minerals, mafic silicates, Fe-oxides, and Fe-hydroxide/oxyhydroxides. Possible K-bearing minerals include alkali feldspar (including anorthoclase and sanidine) and K-bearing phyllosilicate such as illite. Mixtures of different source rocks, including a potassium-rich rock located on the rim and walls of Gale Crater are the likely origin of observed chemical variations within each unit. Physical sorting may have also played a role in the enrichment in K in the Kimberley formation. The occurrence of these potassic sedimentary rocks provides additional evidence for the chemical diversity of the crust exposed at Gale Crater.

  18. ChemKits: A Teacher-Training and Instrument-Sharing Project.

    ERIC Educational Resources Information Center

    Mitchell, Mike; Shubert, David; Herman, Carolyn

    1999-01-01

    Describes the ChemKits initiative devised by private colleges in Kansas to help high school science teachers meet their needs for laboratory equipment. Discusses conclusions from three years of running the ChemKits teacher-education program. (WRM)

  19. ChemCam analysis of Martian fine dust

    NASA Astrophysics Data System (ADS)

    Lasue, Jeremie; Mangold, Nicolas; Cousin, Agnes; Meslin, Pierre-Yves; Wiens, Roger; Gasnault, Olivier; Rapin, William; Schroder, Susanne; Ollila, Ann; Fabre, Cécile; Berger, Gilles; Le Mouélic, Stéphane; Dehouck, Erwin; Forni, Olivier; Maurice, Sylvestre; Anderson, Ryan; Bridges, Nathan; Clark, Benton; Clegg, Samuel; d'Uston, Claude; Goetz, Walter; Johnson, Jeffrey R.; Lanza, Nina; Madsen, Morten; Melikechi, Noureddine; Newsom, Horton; Sautter, Violaine; Martin-Torres, Javier; Zorzano, Maria-Paz; MSL Science Team

    2016-10-01

    In this work, we examine the chemical composition of dust observed by the Chemistry Camera (ChemCam) instrument onboard the Mars Science Laboratory (MSL) rover at Gale Crater. The Laser Induced Breakdown Spectroscopy technique analyses samples without preparation, which allows detection of the elemental composition of surface deposits. Mars aeolian fine dust (<2-3 microns) composition is analyzed on the first shot of each Mars target. It is reproducible over time and present a composition characteristic of the global martian fine dust, which covers the entire planet and contributes to the local geology analyzed by MSL. Its composition can also be retrieved on the ChemCam Calibration Targets (CCCT) by subtraction of the well characterized CCCT spectra. The CCCT include eight glasses and ceramics that have been generated to simulate Martian rocks of interest and two targets of a single element (graphite for carbon and an alloy of titanium). ChemCam passive spectroscopy also indicates varying deposition of the dust cover on the CCCT.Major elements are quantified and shown to be very similar to the fine soils encountered at Gale crater. The composition is also similar to the soils and fine dust measured by APXS for the elements common to both instruments. The minor elements quantified by ChemCam (Ba, Sr, Rb, Li, Mn, Cr) are within the range of soil surveys, but we see a higher concentration of Li than in other types of remotely characterized targets. Sulfur is possibly detected at the ChemCam limit of detection. Hydrogen is clearly identified, indicating that this fine dust is a contributor to the H content of the martian soils, as also detected by the SAM and CheMin instruments, and provides constraints as to which fraction of the Martian surface is hydrated and altered. In conclusion, the finest fraction of dust particles on the surface of Mars contains hydrated components mixed intimately within the fine aeolian dust fraction, suggesting that this dust likely

  20. Engaging Organic Chemistry Students Using ChemDraw for iPad

    ERIC Educational Resources Information Center

    Morsch, Layne A.; Lewis, Michael

    2015-01-01

    Drawing structures, mechanisms, and syntheses is a vital part of success in organic chemistry courses. ChemDraw for iPad has been used to increase classroom experiences in the preparation of high quality chemical drawings. The embedded Flick-to-Share allows for simple, real-time exchange of ChemDraw documents. ChemDraw for iPad also allows…

  1. 75 FR 57478 - Accreditation and Approval of Chem Coast, Inc., as a Commercial Gauger and Laboratory

    Federal Register 2010, 2011, 2012, 2013, 2014

    2010-09-21

    ... SECURITY U.S. Customs and Border Protection Accreditation and Approval of Chem Coast, Inc., as a Commercial...: Notice of accreditation and approval of Chem Coast, Inc., as a commercial gauger and laboratory. SUMMARY: Notice is hereby given that, pursuant to 19 CFR 151.12 and 19 CFR 151.13, Chem Coast, Inc., 11820 North...

  2. Formation Conditions of Basalts at Gale Crater, Mars from ChemCam Analyses

    NASA Astrophysics Data System (ADS)

    Filiberto, J.; Bridges, J.; Dasgupta, R.; Edwards, P.; Schwenzer, S. P.; Wiens, R. C.

    2015-12-01

    Surface igneous rocks shed light onto the chemistry, tectonic, and thermal state of planetary interiors. For the purpose of comparative planetology, therefore, it is critical to fully utilize the compositional diversity of igneous rocks for different terrestrial planets. For Mars, igneous float rocks and conglomerate clasts at Gale Crater, as analyzed by ChemCam [1] using a new calibration [2], have a larger range in chemistry than have been analyzed at any other landing site or within the Martian meteorite collection [3, 4]. These rocks may reflect different conditions of melting within the Martian interior than any previously analyzed basalts. Here we present new formation conditions for basaltic and trachybasalt/dioritic rocks at Gale Crater from ChemCam analyses following previous procedures [5, 6]. We then compare these estimates of basalt formation with previous estimates for rocks from the Noachian (Gusev Crater, Meridiani Planum, and a clast in the NWA 7034 meteorite [5, 6]), Hesperian (surface volcanics [7]), and Amazonian (surface volcanics and shergottites [7-8]), to calculate an average mantle potential temperature for different Martian epochs and investigate how the interior of Mars has changed through time. Finally, we will compare Martian mantle potential temperatures with petrologic estimate of cooling for the Earth. Our calculated estimate for the mantle potential temperature (TP) of rocks at Gale Crater is 1450 ± 45 °C which is within error of previous estimates for Noachian aged rocks [5, 6]. The TP estimates for the Hesperian and Amazonian, based on orbital analyses of the crust [7], are lower in temperature than the estimates for the Noachian. Our results are consistent with simple convective cooling of the Martian interior. [1] Wiens R. et al. (2012) Space Sci Rev 170. 167-227. [2] Anderson R. et al. (2015) LPSC. Abstract #7031. [3] Schmidt M.E. et al. (2014) JGRP 2013JE004481. [4] Sautter V. et al. (2014) JGRP 2013JE004472. [5] Filiberto J

  3. Response to 'Comment on 'Solitary waves and double layers in an ultra-relativistic degenerate dusty electron-positron-ion plasma' '[Phys. Plasmas 19, 064703 (2012)

    SciTech Connect

    Roy, N.

    2012-06-15

    The investigation of the occurrence of nonlinear electrostatic waves (viz., solitary waves and double layers) in degenerate plasmas was the main concern of the article presented by Roy et al.[Phys. Plasmas 19, 033705 (2012)]. The equations of state used in the article were the limits explained by Chandrasekhar [Mon. Not. R. Astron. Soc. 170, 405 (1935)]. It was designated as 'misleading' by some authors, which is opposed in this reply with explanation.

  4. Biophotonic imaging: lighting the way for chem/bio detection

    NASA Astrophysics Data System (ADS)

    Ripp, Steven; Jegier, Patricia; Lopes, Nicholas

    2009-05-01

    Biophotonic imaging is a versatile and powerful tool, that when combined with living microbial bioreporters, can be applied in diagnostic technologies for sensitive, nondestructive, real-time monitoring of chemical and biological targets. Bioreporters, consisting of bacteria as well as the viruses (bacteriophage) that infect them, can be genetically engineered to emit visible light upon interaction with a specific chemical or biological entity. By interfacing these bioreporters with imaging cameras or miniaturized integrated circuit microluminometers, fully standalone detection units are formed that can be deployed for intelligent distributed multi-target chem/bio monitoring.

  5. EOS CHEM: A Mission to Study Ozone and Climate

    NASA Technical Reports Server (NTRS)

    Schoeberl, Mark

    1998-01-01

    The Earth's stratosphere contains the ozone layer, which shields us from the Sun@ harmful ultraviolet (UV) radiation. Ozone is destroyed through chemical reactions involving natural and man-made nitrogen, hydrogen, bromine, and chlorine compounds. The release of chlorofluoro-carbons CFCs) has caused a dramatic decrease in the protective stratospheric ozone layer during the last two decades. Detection of stratospheric ozone depletion led to regulation and phase-out of CFC production worldwide. As a result, man-made chlorine levels in the atmosphere are slowly beginning to decrease. CHEM will be able to determine whether the stratospheric ozone layer is now recovering, as predicted by scientific models.

  6. Evaluation of Meso-NH and WRF/CHEM simulated gas and aerosol chemistry over Europe based on hourly observations

    NASA Astrophysics Data System (ADS)

    Berger, A.; Barbet, C.; Leriche, M.; Deguillaume, L.; Mari, C.; Chaumerliac, N.; Bègue, N.; Tulet, P.; Gazen, D.; Escobar, J.

    2016-07-01

    Gas chemistry and aerosol chemistry of 10 km-resolution mesoscale models Meso-NH and WRF/CHEM were evaluated on three cases over Europe. These one-day duration cases were selected from Freney et al. (2011) and occurred on contrasted meteorological conditions and at different seasons: a cyclonic circulation with a well-marked frontal zone on winter, an anti-cyclonic situation with local storm precipitations on summer and a cold front in the northwest of Europe associated to a convergence of air masses over eastern Europe and conflicting air masses over Spain and France on autumn. To assess the performance of the two models, surface hourly databases from observation stations over Europe were used, together with airborne measurements. For both models, the meteorological fields were in good agreement with the measurements for the three days. Winds presented the largest normalised mean bias integrated over all European stations for both models. Daily gas chemistry was reproduced with normalised mean biases between - 14 and 11%, a level of accuracy that is acceptable for policy support. The two models' performances were degraded during night-time quite likely due to the constant primary species emissions. The PM2.5 bulk mass concentration was overestimated by Meso-NH over Europe and slightly underestimated by WRF/CHEM. The absence of wet deposition in the models partly explains the local discrepancies with the observations. More locally, the systematic low mixing ratio of volatile organic compounds in the gas phase simulated by WRF/CHEM at three stations was correlated with the underestimation of OM (organic matter) mass in the aerosol phase. Moreover, this mass of OM was mainly composed of anthropogenic POAs (primary organic aerosols) in WRF/CHEM, suggesting a missing source for SOAs (secondary organic aerosols) mass in WRF/CHEM aerosol parameterisation. The contribution of OM was well simulated by Meso-NH, with a higher contribution for the summer case. For Meso

  7. Comment on “Two-dimensional positive column structure in a discharge tube with radius discontinuity” [Phys. Plasmas 21, 113503 (2014)

    SciTech Connect

    Demidova, M. V.; Kudryavtsev, A. A.; Kurlyandskaya, I. P.; Saifutdinov, A. I.; Stepanova, O. M.

    2015-09-15

    Zobnin et al. have published a paper [Phys. Plasmas, 21, 113503 (2014)] on a topic of discharge physics in the presence of a sharp change in cylindrical discharge geometry. In the comment it is pointed out that for untrapped electrons a full kinetic equation, which includes dependences on spatial coordinates and energies, has to be used for the electron velocity distribution function determination. It is also unclear what probe theories Zobnin et al. have used in their paper for the calculation of electron current to the discharge tube wall.

  8. Curiosity ChemCam Finds High-Silica Mars Rocks

    SciTech Connect

    Frydenvang, Jens

    2015-12-17

    A team of scientists, including one from Los Alamos National Laboratory, has found much higher concentrations of silica at some sites the Curiosity rover has investigated in the past seven months than anywhere else it has visited since landing on Mars 40 months ago. The first discovery was as Curiosity approached the area “Marias Pass,” where a lower geological unit contacts an overlying one. ChemCam, the rover’s laser-firing instrument for checking rock composition from a distance, detected bountiful silica in some targets the rover passed along the way to the contact zone. The ChemCam instrument was developed at Los Alamos in partnership with the French IRAP laboratory in Toulouse and the French Space Agency. “The high silica was a surprise,” said Jens Frydenvang of Los Alamos National Laboratory and the University of Copenhagen, also a Curiosity science team member. “While we’re still working with multiple hypotheses on how the silica got so enriched, these hypotheses all require considerable water activity, and on Earth high silica deposits are often associated with environments that provide excellent support for microbial life. Because of this, the science team agreed to make a rare backtrack to investigate it more.”

  9. Implementing marine organic aerosols into the GEOS-Chem model

    DOE PAGES

    Gantt, B.; Johnson, M. S.; Crippa, M.; Prévôt, A. S. H.; Meskhidze, N.

    2014-09-09

    Marine organic aerosols (MOA) have been shown to play an important role in tropospheric chemistry by impacting surface mass, cloud condensation nuclei, and ice nuclei concentrations over remote marine and coastal regions. In this work, an online marine primary organic aerosol emission parameterization, designed to be used for both global and regional models, was implemented into the GEOS-Chem model. The implemented emission scheme improved the large underprediction of organic aerosol concentrations in clean marine regions (normalized mean bias decreases from -79% when using the default settings to -12% when marine organic aerosols are added). Model predictions were also in goodmore » agreement (correlation coefficient of 0.62 and normalized mean bias of -36%) with hourly surface concentrations of MOA observed during the summertime at an inland site near Paris, France. Our study shows that MOA have weaker coastal-to-inland concentration gradients than sea-salt aerosols, leading to several inland European cities having > 10% of their surface submicron organic aerosol mass concentration with a marine source. The addition of MOA tracers to GEOS-Chem enabled us to identify the regions with large contributions of freshly-emitted or aged aerosol having distinct physicochemical properties, potentially indicating optimal locations for future field studies.« less

  10. Implementing marine organic aerosols into the GEOS-Chem model

    DOE PAGES

    Gantt, B.; Johnson, M. S.; Crippa, M.; Prévôt, A. S. H.; Meskhidze, N.

    2015-03-17

    Marine-sourced organic aerosols (MOAs) have been shown to play an important role in tropospheric chemistry by impacting surface mass, cloud condensation nuclei, and ice nuclei concentrations over remote marine and coastal regions. In this work, an online marine primary organic aerosol emission parameterization, designed to be used for both global and regional models, was implemented into the GEOS-Chem (Global Earth Observing System Chemistry) model. The implemented emission scheme improved the large underprediction of organic aerosol concentrations in clean marine regions (normalized mean bias decreases from -79% when using the default settings to -12% when marine organic aerosols are added). Modelmore » predictions were also in good agreement (correlation coefficient of 0.62 and normalized mean bias of -36%) with hourly surface concentrations of MOAs observed during the summertime at an inland site near Paris, France. Our study shows that MOAs have weaker coastal-to-inland concentration gradients than sea-salt aerosols, leading to several inland European cities having >10% of their surface submicron organic aerosol mass concentration with a marine source. The addition of MOA tracers to GEOS-Chem enabled us to identify the regions with large contributions of freshly emitted or aged aerosol having distinct physicochemical properties, potentially indicating optimal locations for future field studies.« less

  11. Implementing marine organic aerosols into the GEOS-Chem model

    NASA Astrophysics Data System (ADS)

    Gantt, B.; Johnson, M. S.; Crippa, M.; Prévôt, A. S. H.; Meskhidze, N.

    2015-03-01

    Marine-sourced organic aerosols (MOAs) have been shown to play an important role in tropospheric chemistry by impacting surface mass, cloud condensation nuclei, and ice nuclei concentrations over remote marine and coastal regions. In this work, an online marine primary organic aerosol emission parameterization, designed to be used for both global and regional models, was implemented into the GEOS-Chem (Global Earth Observing System Chemistry) model. The implemented emission scheme improved the large underprediction of organic aerosol concentrations in clean marine regions (normalized mean bias decreases from -79% when using the default settings to -12% when marine organic aerosols are added). Model predictions were also in good agreement (correlation coefficient of 0.62 and normalized mean bias of -36%) with hourly surface concentrations of MOAs observed during the summertime at an inland site near Paris, France. Our study shows that MOAs have weaker coastal-to-inland concentration gradients than sea-salt aerosols, leading to several inland European cities having >10% of their surface submicron organic aerosol mass concentration with a marine source. The addition of MOA tracers to GEOS-Chem enabled us to identify the regions with large contributions of freshly emitted or aged aerosol having distinct physicochemical properties, potentially indicating optimal locations for future field studies.

  12. Implementing marine organic aerosols into the GEOS-Chem model

    NASA Astrophysics Data System (ADS)

    Gantt, B.; Johnson, M. S.; Crippa, M.; Prévôt, A. S. H.; Meskhidze, N.

    2014-09-01

    Marine organic aerosols (MOA) have been shown to play an important role in tropospheric chemistry by impacting surface mass, cloud condensation nuclei, and ice nuclei concentrations over remote marine and coastal regions. In this work, an online marine primary organic aerosol emission parameterization, designed to be used for both global and regional models, was implemented into the GEOS-Chem model. The implemented emission scheme improved the large underprediction of organic aerosol concentrations in clean marine regions (normalized mean bias decreases from -79% when using the default settings to -12% when marine organic aerosols are added). Model predictions were also in good agreement (correlation coefficient of 0.62 and normalized mean bias of -36%) with hourly surface concentrations of MOA observed during the summertime at an inland site near Paris, France. Our study shows that MOA have weaker coastal-to-inland concentration gradients than sea-salt aerosols, leading to several inland European cities having > 10% of their surface submicron organic aerosol mass concentration with a marine source. The addition of MOA tracers to GEOS-Chem enabled us to identify the regions with large contributions of freshly-emitted or aged aerosol having distinct physicochemical properties, potentially indicating optimal locations for future field studies.

  13. CHEM-Based Self-Deploying Planetary Storage Tanks

    NASA Technical Reports Server (NTRS)

    Sokolowski, Witold; Bhattacharya, Kaushik

    2007-01-01

    A document proposes self-deploying storage tanks, based on the cold elastic hibernated memory (CHEM) concept, to be used on remote planets. The CHEM concept, described in previous NASA Tech Briefs articles, involves the use of open-cell shape-memory-polymer (SMP) foam sandwich structures to make lightweight, space-deployable structures that can be compressed for storage and can later be expanded, then rigidified for use. A tank according to the proposal would be made of multiple SMP layers (of which at least one could be an SMP foam). The tank would be fabricated at full size in the rigid, deployed condition at ambient temperature, the SMP material(s) having been chosen so that ambient temperature would be below the SMP glass-transition temperature (T(sub g)). The tank would then be warmed to a temperature above T(sub g), where it would be compacted and packaged, then cooled to below T(sub g) and kept there during launch and transport to a distant planet. At the assigned position on the planet, the compacted tank would be heated above T(sub g) by the solar radiation making it rebound to its original size and shape. Finally, the tank would be rigidified through natural cooling to below T(sub g) in the planetary ambient environment.

  14. Worldwide biogenic soil NOx emission estimates from OMI NO2 observations and the GEOS-Chem model

    NASA Astrophysics Data System (ADS)

    Vinken, Geert; Boersma, Folkert; Maasakkers, Bram; Martin, Randall

    2014-05-01

    Bacteria in soils are an important source of biogenic nitrogen oxides (NOx = NO + NO2), which are important precursors for ozone (O3) formation. Furthermore NOx emissions contribute to increased nitrogen deposition and particulate matter formation. Bottom-up estimates of global soil NOx emissions range from 4 to 27 Tg N / yr, reflecting our incomplete knowledge of emission factors and processes driving these emissions. In this study we used, for the first time, OMI NO2 columns on all continents to reduce the uncertainty in soil NOx emissions. Regions and months dominated by soil NOx emissions were identified using a filtering scheme in the GEOS-Chem chemistry transport model. Consequently, we compared OMI observed NO2 observed columns to GEOS-Chem simulated columns and provide constraints for these months in 11 regions. This allows us to provide a top-down emission inventory for 2005 for soil NOx emissions from all continents. Our total global soil NOx emission inventory amounts to 10 Tg N / yr. Our estimate is 4% higher than the GEOS-Chem a priori (Hudman et al., 2012), but substantial regional differences exist (e.g. +20% for Sahel and India; and -40% for mid-USA). We furthermore observed a stronger seasonal cycle in the Sahel region, indicating directions for possible future improvements to the parameterization currently used in GEOS-Chem. We validated NO2 concentrations simulated with this new top-down inventory against surface NO2 measurements from monitoring stations in Africa, the USA and Europe. On the whole, we conclude that simulations with our new top-down inventory better agree with measurements. Our work shows that satellite retrieved NO2 columns can improve estimates of soil NOx emissions over sparsely monitored remote rural areas. We show that the range in previous estimates of soil NOx emissions is too large, and global emissions are most likely around 10 Tg N/yr, in agreement with the most recent parameterizations.

  15. Conduction electron spin resonance in the α-Yb1-xFexAlB4 (0 ⩽ x ⩽ 0.50) and α-LuAlB4 compounds

    NASA Astrophysics Data System (ADS)

    Holanda, L. M.; Lesseux, G. G.; Magnavita, E. T.; Ribeiro, R. A.; Nakatsuji, S.; Kuga, K.; Fisk, Z.; Oseroff, S. B.; Urbano, R. R.; Rettori, C.; Pagliuso, P. G.

    2015-06-01

    β-YbAlB4 has become one of the most studied heavy fermion systems since its discovery due to its remarkable physical properties. This system is the first reported Yb-based heavy-fermion superconductor (HFS) for which the low-T superconducting state emerges from a non-fermi-liquid (NFL) normal state associated with quantum criticality Nakatsuji et al 2008 Nature 4 603. Additionally, it presents a striking and unprecedented electron spin resonance (ESR) signal which behaves as a conduction electron spin resonance (CESR) at high temperatures and acquires features of the Yb3+ local moment ESR at low temperatures. The latter, also named Kondo quasiparticles spin resonance (KQSR), has been defined as a 4f-ce strongly coupled ESR mode that behaves as a local probe of the Kondo quasiparticles in a quantum critical regime, Holanda et al 2011 Phys. Rev. Lett. 107 026402. Interestingly, β-YbAlB4 possesses a previously known structural variant, namely the α-YbAlB4, phase which is a paramagnetic Fermi liquid (FL) at low temperatures Macaluso et al 2007 Chem. Mater. 19 1918. However, it has been recently suggested that the α-YbAlB4 phase may be tuned to NFL behavior and/or magnetic ordering as the compound is doped with Fe. Here we report ESR studies on the α-Yb1-xFexAlB4 (0 ⩽ x ⩽ 0.50) series as well as on the reference compound α-LuAlB4. For all measured samples, the observed ESR signal behaves as a CESR in the entire temperature range (10 K ≲ T ≲ 300 K) in clear contrast with what has been observed for β-YbAlB4. This striking result indicates that the proximity to a quantum critical point is crucial to the occurrence of a KQSR signal.

  16. Development and application of the WRFPLUS-Chem online chemistry adjoint and WRFDA-Chem assimilation system

    NASA Astrophysics Data System (ADS)

    Guerrette, J. J.; Henze, D. K.

    2015-02-01

    Here we present the online meteorology and chemistry adjoint and tangent linear model, WRFPLUS-Chem, which incorporates modules to treat boundary layer mixing, emission, aging, dry deposition, and advection of black carbon aerosol. We also develop land surface and surface layer adjoints to account for coupling between radiation and vertical mixing. Model performance is verified against finite difference derivative approximations. A second order checkpointing scheme is created to reduce computational costs and enable simulations longer than six hours. The adjoint is coupled to WRFDA-Chem, in order to conduct a sensitivity study of anthropogenic and biomass burning sources throughout California during the 2008 Arctic Research of the Composition of the Troposphere from Aircraft and Satellites (ARCTAS) field campaign. A cost function weighting scheme was devised to increase adjoint sensitivity robustness in future inverse modeling studies. Results of the sensitivity study show that, for this domain and time period, anthropogenic emissions are over predicted, while wildfire emissions are under predicted. We consider the diurnal variation in emission sensitivities to determine at what time sources should be scaled up or down. Also, adjoint sensitivities for two choices of land surface model indicate that emission inversion results would be sensitive to forward model configuration. The tools described here are the first step in conducting four-dimensional variational data assimilation in a coupled meteorology-chemistry model, which will potentially provide new constraints on aerosol precursor emissions and their distributions. Such analyses will be invaluable to assessments of particulate matter health and climate impacts.

  17. Comments on ``The Euclidean gravitational action as black hole entropy, singularities, and space-time voids'' [J. Math. Phys. 49, 042501 (2008)

    NASA Astrophysics Data System (ADS)

    Mitra, Abhas

    2009-04-01

    We point out that the space-time void inferred by Castro [J. Math. Phys. 49, 042501 (2008)] results from his choice of a discontinuous radial gauge. Further since the integration constant α0=2M0 (G =c=1) occurring in the vacuum Hilbert/Schwarzschild solution of a neutral "point mass" is zero [Arnowitt et al., in Gravitation: An Introduction to Current Research, edited by L. Witten (Wiley, New York, 1962), Chap. 7, p. 227; also Phys. Rev. Lett. 4, 375 (1960). A. Mitra, Adv. Space Res. 38, 2917 (2006); Proceedings of the XIth Marcel-Grossmann Conference on General Relativity (World Scientific, Singapore, 2008), Vol. 3, p. 1968], Castro's gauge reduces to the well behaved and physical Hilbert gauge. Physically this means that true Hilbert/Schwarzschild black holes have unique gravitational mass M =0. Accordingly, the unphysical space-time void inferred by Castro is actually nonexistent.

  18. Triumphs and Tribulations of WRF-Chem Development and Use

    SciTech Connect

    Gustafson, William I.; Fast, Jerome D.; Easter, Richard C.; Ghan, Steven J.

    2005-06-27

    In order to address scientific questions related to aerosol chemistry and meteorological-aerosol-radiation-cloud feedbacks at the urban to regional scale, scientists at the Pacific Northwest National Laboratory (PNNL) have made substantial contributions to the chemistry version of the Weather Research and Forecasting model (WRF-Chem) during the past one and a half years. These contributions include an additional gas-phase chemistry mechanism, a sectional aerosol module, an additional photolysis module, feedbacks between aerosols and radiation, and extending the nesting capability of WRF to include the chemistry scalars. During the development process, a number of limitations in WRF have been identified that complicate adding all the desired chemistry capabilities as originally planned. These issues will be discussed along with changes that have been made to help mitigate some of them. Mechanisms currently in development will also be discussed including a secondary organic aerosol (SOA) mechanism for the sectional aerosol module, aqueous chemistry, and the aerosol indirect effect.

  19. Hydrogen isotope MicroChemLab FY15.

    SciTech Connect

    Robinson, David; Luo, Weifang; Stewart, Kenneth D.

    2015-09-01

    We have developed a new method to measure the composition of gaseous mixtures of any two hydrogen isotopes, as well as an inert gas component. When tritium is one of those hydrogen isotopes, there is usually some helium present, because the tritium decays to form helium at a rate of about 1% every 2 months. The usual way of measuring composition of these mixtures involves mass spectrometry, which involves bulky, energy-intensive, expensive instruments, including vacuum pumps that can quite undesirably disperse tritium. Our approach uses calorimetry of a small quantity of hydrogen-absorbing material to determine gas composition without consuming or dispersing the analytes. Our work was a proof of principle using a rather large and slow benchtop calorimeter. Incorporation of microfabricated calorimeters, such as those that have been developed in Sandia’s MicroChemLab program or that are now commercially available, would allow for faster measurements and a smaller instrument footprint.

  20. Hydrogen detection with ChemCam at Gale crater

    NASA Astrophysics Data System (ADS)

    Schröder, S.; Meslin, P.-Y.; Gasnault, O.; Maurice, S.; Cousin, A.; Wiens, R. C.; Rapin, W.; Dyar, M. D.; Mangold, N.; Forni, O.; Nachon, M.; Clegg, S.; Johnson, J. R.; Lasue, J.; Le Mouélic, S.; Ollila, A.; Pinet, P.; Sautter, V.; Vaniman, D.

    2015-03-01

    One of the main advantages of ChemCam's LIBS (Laser-Induced Breakdown Spectroscopy) instrument onboard the Curiosity rover is its potential to detect light elements such as hydrogen at fine scales, which has never been achieved on Mars. Hydrogen lines are detected in most of the data obtained within the first 320 sols of the mission at Gale crater, Mars. This work is a description of the hydrogen signal and its variability in the ChemCam LIBS spectra; it discusses the challenges of qualitative and quantitative analysis. Data acquisition and processing steps are investigated and optimized for the detection of hydrogen on Mars. Subtraction of an appropriate dark spectrum and the deconvolution of the superimposed emission of carbon from the low-pressure CO2-dominated atmosphere are particularly important. Because the intensities of hydrogen are also affected by matrix effects, the hydrogen signal was investigated within groups of targets sharing common chemical features and similar matrices. The different groups cover a variety of rock and soil compositions encountered along the traverse (calcium sulfate veins, mafic soils, felsic, Mg-rich and Fe-rich rocks) including data from both drill holes and their tailings. Almost all these targets were found to be hydrated to variable extents. Soils have systematically higher hydrogen signals than rocks and pebbles, probably as a result of their alteration. The results from rocks suggest that various alteration processes leading to their hydration have taken place, which is consistent with the fluvial lacustrine context, the diagenetic features, and the mineralogy observed by Curiosity in Yellowknife Bay.

  1. Erratum: Binary neutron stars with arbitrary spins in numerical relativity [Phys. Rev. D 92, 124012 (2015)

    NASA Astrophysics Data System (ADS)

    Tacik, Nick; Foucart, Francois; Pfeiffer, Harald P.; Haas, Roland; Ossokine, Serguei; Kaplan, Jeff; Muhlberger, Curran; Duez, Matt D.; Kidder, Lawrence E.; Scheel, Mark A.; Szilágyi, Béla

    2016-08-01

    The code used in [Phys. Rev. D 92, 124012 (2015)] erroneously computed the enthalpy at the center of the neutron stars. Upon correcting this error, density oscillations in evolutions of rotating neutron stars are significantly reduced (from ˜20 % to ˜0.5 % ). Furthermore, it is possible to construct neutron stars with faster rotation rates.

  2. Major-Element Compositional Diversity Observed by ChemCam Along the MSL Traverse: The First Three Years

    NASA Astrophysics Data System (ADS)

    Wiens, R. C.; Mangold, N.; Maurice, S.; Blaney, D. L.; Clegg, S. M.; Gasda, P. J.; Frydenvang, J.; Gasnault, O.; Forni, O.; Cousin, A.; Lasue, J.; Lanza, N.; Anderson, R. B.; Sautter, V.; Bridges, J.; Le Deit, L.; Nachon, M.; Rapin, W.; Meslin, P. Y.; Newsom, H. E.; Clark, B. C.; Vaniman, D. T.; Bridges, N.; Herkenhoff, K. E.; Ehlmann, B. L.; Dyar, M. D.; Fisk, M. R.; Francis, R.; Leveille, R. J.; Johnson, J. R.; Melikechi, N.; Jackson, R.; Fabre, C.; Payré, V.; Grotzinger, J. P.; Vasavada, A. R.; Crisp, J. A.

    2015-12-01

    ChemCam on Curiosity has used LIBS to obtain elemental compositions of >6000 target points at distances to 7.4 m from the rover. Observations include igneous clasts, sediments, diagenetic features, and other details often not accessible by the rover arm. A major re-calibration was recently completed using >350 standards. This significantly improved the accuracies of mineral end-members including plag-feldspars, hi-Si compositions, oxide grains, Mg-rich end-members (presumably Mg saponites; not yet confirmed by CheMin), and Mg and Ca sulfates. Here we draw conclusions from the overall compositional distributions observed in Gale crater from landing until the present using the new calibration. Observations from Bradbury Rise (sols 0-53, 326-520) show a scattering of compositions toward mineral end-members from igneous clasts and pebbles transported from the crater rim. In contrast, Sheepbed mudstones (first drill location; sols 126-300) form a tight cluster close to average Mars composition. The nearby Shaler fluvial sandstone outcrop (sols 306-325)--the first outcrop of potential deltaic foreset beds--shows K enrichment. This enrichment reaches a peak of 6 wt % K2O (sol 625) in the Mt. Remarkable member of the Kimberley formation, Kimberley being a drill location flanked by foreset beds 7 km SW of Shaler. The Pahrump outcrop (sols 753-919)—first observed material of the Murray formation at Mt. Sharp's base—shows lower Mg, higher Si, and much higher Al, consistent with stronger alteration. Further along the traverse ChemCam discovered an outcrop of light-toned Murray formation rock (sols 992 on) of nearly pure SiO2+TiO2. Overall, the ChemCam database points to a very strong diversity of inputs and alteration processes within a relatively short distance within Gale. Igneous compositions: while Jake Matijevic, a float analyzed early by APXS, appeared nepheline normative, no clear nepheline has been found by ChemCam. Additionally, despite the significant number of

  3. Development and application of the WRFPLUS-Chem online chemistry adjoint and WRFDA-Chem assimilation system

    NASA Astrophysics Data System (ADS)

    Guerrette, J. J.; Henze, D. K.

    2015-06-01

    Here we present the online meteorology and chemistry adjoint and tangent linear model, WRFPLUS-Chem (Weather Research and Forecasting plus chemistry), which incorporates modules to treat boundary layer mixing, emission, aging, dry deposition, and advection of black carbon aerosol. We also develop land surface and surface layer adjoints to account for coupling between radiation and vertical mixing. Model performance is verified against finite difference derivative approximations. A second-order checkpointing scheme is created to reduce computational costs and enable simulations longer than 6 h. The adjoint is coupled to WRFDA-Chem, in order to conduct a sensitivity study of anthropogenic and biomass burning sources throughout California during the 2008 Arctic Research of the Composition of the Troposphere from Aircraft and Satellites (ARCTAS) field campaign. A cost-function weighting scheme was devised to reduce the impact of statistically insignificant residual errors in future inverse modeling studies. Results of the sensitivity study show that, for this domain and time period, anthropogenic emissions are overpredicted, while wildfire emission error signs vary spatially. We consider the diurnal variation in emission sensitivities to determine at what time sources should be scaled up or down. Also, adjoint sensitivities for two choices of land surface model (LSM) indicate that emission inversion results would be sensitive to forward model configuration. The tools described here are the first step in conducting four-dimensional variational data assimilation in a coupled meteorology-chemistry model, which will potentially provide new constraints on aerosol precursor emissions and their distributions. Such analyses will be invaluable to assessments of particulate matter health and climate impacts.

  4. Operational forecast products and applications based on WRF/Chem

    NASA Astrophysics Data System (ADS)

    Hirtl, Marcus; Flandorfer, Claudia; Langer, Matthias; Mantovani, Simone; Olefs, Marc; Schellander-Gorgas, Theresa

    2015-04-01

    The responsibilities of the national weather service of Austria (ZAMG) include the support of the federal states and the public in questions connected to the protection of the environment in the frame of advisory and counseling services as well as expert opinions. The ZAMG conducts daily Air-Quality forecasts using the on-line coupled model WRF/Chem. The mother domain expands over Europe, North Africa and parts of Russia. The nested domain includes the alpine region and has a horizontal resolution of 4 km. Local emissions (Austria) are used in combination with European inventories (TNO and EMEP) for the simulations. The modeling system is presented and the results from the evaluation of the assimilation of pollutants using the 3D-VAR software GSI is shown. Currently observational data (PM10 and O3) from the Austrian Air-Quality network and from European stations (EEA) are assimilated into the model on an operational basis. In addition PM maps are produced using Aerosol Optical Thickness (AOT) observations from MODIS in combination with model data using machine learning techniques. The modeling system is operationally evaluated with different data sets. The emphasis of the application is on the forecast of pollutants which are compared to the hourly values (PM10, O3 and NO2) of the Austrian Air-Quality network. As the meteorological conditions are important for transport and chemical processes, some parameters like wind and precipitation are automatically evaluated (SAL diagrams, maps, …) with other models (e.g. ECMWF, AROME, …) and ground stations via web interface. The prediction of the AOT is also important for operators of solar power plants. In the past Numerical Weather Prediction (NWP) models were used to predict the AOT based on cloud forecasts at the ZAMG. These models do not consider the spatial and temporal variation of the aerosol distribution in the atmosphere with a consequent impact on the accuracy of forecasts especially during clear-sky days

  5. ChemLabBox for SnifferStars

    2002-01-24

    The software entitled "ChemLabBox for SnifferStars" is used to collect, display, and save data from the Sandia National Laboratories chemical analysis system dubbed SnifferStar. Sensor data is streamed from a SnifferStar unit into a computer thru RS-232 in a manner that is not amendable to plotting. Also, there is no direct way to start and stop the unit as is. This software rearranges the data into something that can be easily plotted in real-time thenmore » saves the data into a text fild. In addition, this software provides the users a means to start and stop the hardware. This software was written specifically for SnifferStar. SnifferStar data is delivered at a very fast rate but for a short period of time. This software is written around that premise. It is written for Pentium or higher machines running Windows 95/98/ME/NT/2000/XP. Lockheed Martin is interested in using it for testing SnifferStar units before deployment. To date they have not indicated their intent to deliver the code either in part or whole as part of their product.« less

  6. CdSe nanocrystal based chem-/bio- sensors.

    PubMed

    Somers, Rebecca C; Bawendi, Moungi G; Nocera, Daniel G

    2007-04-01

    Semiconductor nanocrystals (NCs) have found application in biology mostly as optical imaging agents where the photophysical properties of the NCs are insensitive to species in their environment. This tutorial review examines the application of CdSe NCs as optical sensing agents where the NC's photophysical properties are sensitive to species in their environment. For this case, the NC is modified at the surface with a conjugate, which interacts with an external agent by physical (i.e. recognition) or chemical means. Signal transduction in these chem-bio (CB) sensitive NCs is derived primarily from energy transfer between the NC and the external agent, which functions as the energy transfer acceptor or donor. Signaling may be obtained by directly detecting luminescence from the NC and/or the conjugate. New developments for the use of NCs as gain materials in micro-lasing cavities (distributed feedback gratings and spherical resonators) opens the way to designing CB-sensitive NCs for high-gain sensing applications. PMID:17387407

  7. Ceramic ChemCam Calibration Targets on Mars Science Laboratory

    NASA Astrophysics Data System (ADS)

    Vaniman, D.; Dyar, M. D.; Wiens, R.; Ollila, A.; Lanza, N.; Lasue, J.; Rhodes, J. M.; Clegg, S.; Newsom, H.

    2012-09-01

    The ChemCam instrument on the Mars Science Laboratory rover Curiosity will use laser-induced breakdown spectroscopy (LIBS) to analyze major and minor element chemistry from sub-millimeter spot sizes, at ranges of ˜1.5-7 m. To interpret the emission spectra obtained, ten calibration standards will be carried on the rover deck. Graphite, Ti metal, and four glasses of igneous composition provide primary, homogeneous calibration targets for the laser. Four granular ceramic targets have been added to provide compositions closer to soils and sedimentary materials like those expected at the Gale Crater field site on Mars. Components used in making these ceramics include basalt, evaporite, and phyllosilicate materials that approximate the chemical compositions of detrital and authigenic constituents of clastic and evaporite sediments, including the elevated sulfate contents present in many Mars sediments and soils. Powdered components were sintered at low temperature (800 °C) with a small amount (9 wt.%) of lithium tetraborate flux to produce ceramics that retain volatile sulfur yet are durable enough for the mission. The ceramic targets are more heterogeneous than the pure element and homogenous glass standards but they provide standards with compositions more similar to the sedimentary rocks that will be Curiosity's prime targets at Gale Crater.

  8. Overview of ChemCam Activities and Discoveries During 4 Years at Gale Crater, Mars

    NASA Astrophysics Data System (ADS)

    Schröder, S.; Wiens, R. C.; Maurice, S.; Gasnault, O.; Cousin, A.

    2016-08-01

    The ChemCam instrument on NASA’s MSL rover has been successfully analyzing materials on the martian surface since the rover’s landing in August 2012. Since then, the rover drove more than 13km and over 330.000 ChemCam LIBS spectra were recorded.

  9. ChemCam Investigation of the John Klein and Cumberland Drill Tailings

    NASA Astrophysics Data System (ADS)

    Jackson, R. S.; Wiens, R. C.; Newsom, H. E.; Vaniman, D. T.; Williams, J. M.

    2014-07-01

    Geochemical investigation by MSL’s ChemCam of drill tailings taken from the Sheepbed Mudstone, comparing and contrasting the composition of the substrate and the tailings as well as elemental chemistry from ChemCam and mineralogy observed by CheMin.

  10. ChemKits: A Teacher-Training and Instrument-Sharing Project

    NASA Astrophysics Data System (ADS)

    Mitchell, Mike; Shubert, David; Herman, Carolyn

    1999-10-01

    Project ChemKits, a Kansas high school teacher-training and instrument-sharing project, has completed its third and final year of teacher training. ChemKits use graphing calculators and probes as data collection and processing devices for high school chemistry classes. The equipment is small, rugged, inexpensive, and easily transported by mail between participating high schools. Teachers attended four-week workshops on instrument use at a selected group of four colleges. They modified favorite experiments from the literature for ChemKit use in their own classroom. Each high school has the ChemKits about three weeks per year. Eight student stations (about three students each) are provided. The colleges operated the workshops and now provide administrative services such as repair and replacement of equipment, organization of the sharing of ChemKits, and advice on instrument use. Nearly 100 high school teachers have participated at ChemKits workshops. Initial external funding from the Camille and Henry Dreyfus Foundation purchased the ChemKits equipment. The National Science Foundation funded the workshops. Project ChemKits is expected to continue its sharing operation for several years without additional outside funding, since participating high schools pay a small fee toward repair and replacement of damaged equipment.

  11. Online-coupled modeling of volcanic ash and SO2 dispersion with WRF-Chem

    NASA Astrophysics Data System (ADS)

    Stuefer, Martin; Egan, Sean; Webley, Peter; Grell, Georg; Freitas, Saulo; Pavolonis, Mike; Dehn, Jonathan

    2014-05-01

    We included a volcanic emission and plume model into the Weather Research Forecast Model with inline Chemistry (WRF-Chem). The volcanic emission model with WRF-Chem has been tested and evaluated with historic eruptions, and the volcanic application was included into the official release of WRF-Chem beginning with WRF version 3.3 in 2011. Operational volcanic WRF-Chem runs have been developed using different domains centered on main volcanoes of the Aleutian chain and Popocatépetl Volcano, Mexico. The Global Forecast System (GFS) is used for the meteorological initialization of WRF-Chem, and default eruption source parameters serve as initial source data for the runs. We report on the model setup, and the advantages to treat the volcanic ash and sulphur dioxide emissions inline within the numerical weather prediction model. In addition we outline possibilities to initialize WRF-Chem with a fully automated algorithm to retrieve volcanic ash cloud properties from satellite data. WRF-Chem runs from recent volcanic eruptions resulted in atmospheric ash loadings, which compared well with the satellite data taking into account that satellite retrieval data represent only a limited amount of the actually emitted source due to detection thresholds. In addition particle aggregative effects are not included in the WRF-Chem model to date.

  12. Outreach within the Bristol ChemLabS CETL (Centre for Excellence in Teaching and Learning)

    ERIC Educational Resources Information Center

    Shallcross, Dudley E.; Harrison, Tim G.; Obey, Tim M.; Croker, Steve J.; Norman, Nick C.

    2013-01-01

    This paper presents an overview of the Bristol ChemLabS project. In particular, it describes the development and impacts of the outreach project within Bristol ChemLabS, the UK's Centre for Excellence in Teaching and Learning (CETL) in practical chemistry, and its continuation beyond the funded project. The major elements of working with both…

  13. Improving Science Teacher Preparation through the APS PhysTEC and NSF Noyce Programs

    NASA Astrophysics Data System (ADS)

    Williams, Tasha; Tyler, Micheal; van Duzor, Andrea; Sabella, Mel

    2013-03-01

    Central to the recruitment of students into science teaching at a school like CSU, is a focus on the professional nature of teaching. The purpose of this focus is twofold: it serves to change student perceptions about teaching and it prepares students to become teachers who value continued professional development and value the science education research literature. The Noyce and PhysTEC programs at CSU place the professional nature of teaching front and center by involving students in education research projects, paid internships, attendance at conferences, and participation in a new Teacher Immersion Institute and a Science Education Journal Reading Class. This poster will focus on specific components of our teacher preparation program that were developed through these two programs. In addition we will describe how these new components provide students with diverse experiences in the teaching of science to students in the urban school district. Supported by the NSF Noyce Program (0833251) and the APS PhysTEC Program.

  14. Comment on “Shape transition of unstrained flattest single-walled carbon nanotubes under pressure” [J. Appl. Phys. 115, 044512 (2014)

    SciTech Connect

    Vassilev, Vassil M. Djondjorov, Peter A.; Mladenov, Ivaïlo M.

    2015-05-21

    Recently, Mu et al. [J. Appl. Phys. 115, 044512 (2014)] have developed an analytic approach to describe some special shapes of a single-wall carbon nanotube (SWCNT) under hydrostatic pressure. These authors have found approximate analytic expressions for the parametric equations of the tube cross section profile and its curvature at the convex-to-concave transition pressure using a shell-like 2D continuum model describing the shapes of such nanotubes. In this comment, we provide additional insight into this problem taking into account the exact analytic representation of the shapes that a SWCNT attains when subjected to hydrostatic pressure according to the very same continuum model.

  15. Comment on "Dual resonating C-band with enhanced bandwidth and broad X-band metamaterial absorber" in Appl. Phys. A (2016) 122:166

    NASA Astrophysics Data System (ADS)

    Li, Bo; Chen, Qiang; Fu, Yunqi; Yang, Chun; Chen, Qi

    2016-10-01

    In a recent paper, Agarwa et al. (Appl Phys A 122:166, 2016) proposed a structure of metamaterial unit cell, which could realize dual-band absorption in C-band, and by altering its design parameters, broadband absorption in X-band could also be easily achieved, and its peak absorptivity is over 99 %. However, we find that the peak absorptivity is 40 % in C-band and 32 % in X-band, since the ostensible good return loss performance is caused by the polarization rotation rather than the absorption.

  16. Comment on “The two dimensional motion of a particle in an inverse square potential: Classical and quantum aspects” [J. Math. Phys. 54, 053509 (2013)

    SciTech Connect

    Bietenholz, Wolfgang Chryssomalakos, Chryssomalis Salgado, Marcelo

    2015-10-15

    We comment on a fatal flaw in the analysis contained in the work of Martínez-y-Romero et al., [J. Math. Phys. 54, 053509 (2013)], which concerns the motion of a point particle in an inverse square potential, and show that most conclusions reached there are wrong. In particular, the manifestly senseless claim that, in the attractive potential case, no bounded orbits exist for negative energies, is traced to a sign error. Several more mistakes, both in the classical and the quantum cases, are pointed out.

  17. Comment on ``The two dimensional motion of a particle in an inverse square potential: Classical and quantum aspects'' [J. Math. Phys. 54, 053509 (2013)

    NASA Astrophysics Data System (ADS)

    Bietenholz, Wolfgang; Chryssomalakos, Chryssomalis; Salgado, Marcelo

    2015-10-01

    We comment on a fatal flaw in the analysis contained in the work of Martínez-y-Romero et al., [J. Math. Phys. 54, 053509 (2013)], which concerns the motion of a point particle in an inverse square potential, and show that most conclusions reached there are wrong. In particular, the manifestly senseless claim that, in the attractive potential case, no bounded orbits exist for negative energies, is traced to a sign error. Several more mistakes, both in the classical and the quantum cases, are pointed out.

  18. Comment on “Diffusion of n-type dopants in germanium” [Appl. Phys. Rev. 1, 011301 (2014)

    SciTech Connect

    Cowern, N. E. B. Simdyankin, S.; Goss, J. P.; Napolitani, E.; De Salvador, D.; Bruno, E.; Mirabella, S.; Ahn, C.; Bennett, N. S.

    2015-09-15

    The authors of the above paper call into question recent evidence on the properties of self-interstitials, I, in Ge [Cowern et al., Phys. Rev. Lett. 110, 155501 (2013)]. We show that this judgment stems from invalid model assumptions during analysis of data on B marker-layer diffusion during proton irradiation, and that a corrected analysis fully supports the reported evidence. As previously stated, I-mediated self-diffusion in Ge exhibits two distinct regimes of temperature, T: high-T, dominated by amorphous-like mono-interstitial clusters—i-morphs—with self-diffusion entropy ≈30 k, and low-T, where transport is dominated by simple self-interstitials. In a transitional range centered on 475 °C both mechanisms contribute. The experimental I migration energy of 1.84 ± 0.26 eV reported by the Münster group based on measurements of self-diffusion during irradiation at 550 °C < T < 680 °C further establishes our proposed i-morph mechanism.

  19. Comment on ``Interaction of two solitary waves in quantum electron-positron-ion plasma'' [Phys. Plasmas 18, 052301 (2011)

    NASA Astrophysics Data System (ADS)

    Akbari-Moghanjoughi, M.

    2011-08-01

    Recently, Xu et al. [Phys. Plasmas 18, 052301 (2011)] have studied the effects of various plasma parameters on interaction of two ion-acoustic solitary waves in an unmagnetized three-dimensional electron-positron-ion quantum plasma. They have used the extended reductive perturbation technique, the so-called, extended Poincare-Lighthill-Kuo technique, to deduce from the model governing the quantum hydrodynamics differential equations leading to the soliton dynamical properties, namely, Korteweg-de Vries evolution equations (one for each wave) and coupled differential equations describing the phase-shift in trajectories of solitons due to the two dimensional collision. The variation of the calculated collision phase-shifts are then numerically inspected in terms of numerous plasma fractional parameters. In this comment, we give some notes specific to the validity of the results of above-mentioned article and refer to important misconceptions about the use of the Fermi-temperature in quantum plasmas, appearing in this article and many other recently published ones.

  20. Erratum: "A new equation of state of a flexible-chain polyelectrolyte solution: Phase equilibria and osmotic pressure in the salt-free case" [J. Chem. Phys. 142, 174901 (2015)

    NASA Astrophysics Data System (ADS)

    Budkov, Yu. A.; Kolesnikov, A. L.; Georgi, N.; Nogovitsyn, E. A.; Kiselev, M. G.

    2015-11-01

    We develop a first-principle equation of state of salt-free polyelectrolyte solution in the limit of infinitely long flexible polymer chains in the framework of a field-theoretical formalism beyond the linear Debye-Hueckel theory and predict a liquid-liquid phase separation induced by a strong correlation attraction. As a reference system we choose a set of two subsystems - charged macromolecules immersed in a structureless oppositely charged background created by counterions (polymer one component plasma) and counterions immersed in oppositely charged background created by polymer chains (hard-core one component plasma). We calculate the excess free energy of polymer one component plasma in the framework of Modified Random Phase Approximation, whereas a contribution of charge densities fluctuations of neutralizing backgrounds we evaluate at the level of Gaussian approximation. We show that our theory is in a very good agreement with the results of Monte-Carlo and MD simulations for critical parameters of liquid-liquid phase separation and osmotic pressure in a wide range of monomer concentration above the critical point, respectively.

  1. Response to "Comment on 'Analyses of bifurcation of reaction pathways on a global reaction route map: A case study of gold cluster Au5"' [J. Chem. Phys. 143, 177101 (2015)].

    PubMed

    Harabuchi, Yu; Ono, Yuriko; Maeda, Satoshi; Taketsugu, Tetsuya

    2015-11-01

    The existence of a valley-ridge transition (VRT) point along the intrinsic reaction coordinate does not always indicate the existence of two minima in the product side, but VRT is a sign of bifurcating nature of dynamical trajectories running on the potential energy surface. It is demonstrated by molecular dynamics simulations.

  2. Comment on: "Is linear group X-Y-Z in boron carbide the weakest link in the structure?" by S. V. Konovalikhin and V. I. Ponomarev (Russ. J. Phys. Chem. A 89 (10), 1850 (2015))

    NASA Astrophysics Data System (ADS)

    Werheit, H.

    2016-07-01

    The characterization of the boron carbide investigated in the above-mentioned paper and some of the conclusions made on it by the authors are critically appraised with regard to reliable results obtained earlier by other scientists.

  3. Using the PhysX engine for Physics-based Virtual Surgery with Force Feedback

    PubMed Central

    Maciel, Anderson; Halic, Tansel; Lu, Zhonghua; Nedel, Luciana P.; De, Suvranu

    2010-01-01

    Background The development of modern surgical simulators is highly challenging as they must support complex simulation environments. The demand for higher realism in such simulators has driven researchers to adopt physics-based models which are computationally very demanding. This poses a major problem since real time interactions must permit graphical updates of 30 Hz and a much higher rate of 1 kHz for force feedback (haptics). Recently several physics engines have been developed which offer multi-physics simulation capabilities including rigid and deformable bodies, cloth and fluids. While such physics engines provide unique opportunities for the development of surgical simulators, their higher latencies, compared to what is necessary for real time graphics and haptics, offer significant barriers to their use in interactive simulation environments. Methods In this work, we propose solutions to this problem and demonstrate how a multimodal surgical simulation environment may be developed based on NVIDIA’s PhysX physics library. Hence, models that are undergoing relatively low frequency updates in PhysX can exist in an environment that demands much higher frequency updates for haptics. We use a collision handling layer to interface between the physical response provided by PhysX and the haptic rendering device to provide both real time tissue response and force feedback. Results Our simulator integrates a bimanual haptic interface for force-feedback and per-pixel shaders for graphics realism in real time. To demonstrate the effectiveness of our approach, we present the simulation of the Laparoscopic Adjustable Gastric Banding (LAGB) procedure as a case study. Conclusions To develop complex and realistic surgical trainers with realistic organ geometries and tissue properties demands stable physics-based deformation methods which are not always compatible with the interaction level required for such trainers. We have shown that combining different modeling

  4. ChemSonde: CO2 profiles using Radiosondes

    NASA Astrophysics Data System (ADS)

    Smith, Paul D.; Freshwater, Ray; Ouyang, Bin; Jones, Rod; Harris, Neil

    2016-04-01

    Atmospheric composition measurements in the tropical tropopause layer (TTL) and upper troposphere/lower stratosphere (UTLS), are fairly sparse. They require specialised equipment, such as instrumented aircraft or large balloons, and these platforms can be expensive to run and operate intermittently, and therefore cannot provide continuous or long-term measurements. Although satellites can provide this level of coverage, they have a finite operational lifetime, are expensive to develop and launch, and encounter limits to their information retrieval; especially in the UTLS due in part to the radiative properties of clouds and the spatial gradients of the gas species encountered there, leading to errors and lower resolution vertical measurements compared to in-situ observations. The UTLS generally ia an important region of the atmosphere, being sensitive to changes in climate (through anthropogenic activity for example) which can influence the radiative, transport and chemical processing occurring there. As the interface between the stratosphere and troposphere, changes in the UTLS structure and chemical composition can effect the composition of the stratosphere (e.g. O3 and H2O) in turn changing the radiative environment, with potential feedbacks on tropospheric climate. At present, the only routine profile measurements are provided by the global ozonesonde network with a small number of ground-based lidar measurements. Again, these methods are limited by their spatial coverage and the range of species measured. Extending these existing networks by making it feasible to conduct wide-ranging composition profile measurements, would have the potential to revolutionise atmospheric measurement programmes. ChemSonde is package developed to incorporate a novel miniature optical cavity CO2 instrument launched on standard meteorological balloons (and electrochemical (EC) sensors for CO, O3, NOx).The package is suitable for use in global sonde networks, e.g. Global Climate

  5. Comment on 'General nonlocality in quantum fields'[J. Math. Phys. 49, 033513 (2008)

    SciTech Connect

    Wang Haijun

    2010-05-15

    In a recent paper [H.-J. Wang, J. Math. Phys. 49, 033513 (2008)] a complex-geometry model was proposed to interpret the interaction of electromagnetism and the interaction between quarks while the nonlocal effects are involved. In that theoretical frame, from the metric matrix one can obtain a determinant-form condition to describe qualitatively the typical characteristics for the aforementioned interactions. In this comment we attempt to extend this kind of qualitative description to weak interaction by finding out an appropriate metric tensor for it.

  6. Response to "Comment on `Application of the extended Lie group analysis to the Hopf functional formulation of the Burgers equation'" [J. Math. Phys. 57, 034102 (2016)

    NASA Astrophysics Data System (ADS)

    Wacławczyk, Marta; Oberlack, Martin

    2016-03-01

    We address the criticism of Frewer et al. concerning the paper "Application of the extended Lie group analysis to the Hopf functional formulation of the Burgers equation" [J. Math. Phys. 54, 072901 (2013)]. Most importantly, we stress that we never claimed that any new statistical symmetries were found in this paper. The aim of this paper was to apply the Lie group analysis to an equation with functional derivatives and derive invariant solutions for this equation. These results still stand as they are, most important, mathematically correct. We address also other critical statements of Frewer et al. and show that there is a connection between the translational invariance of statistics and transformations of the functional Φ. To sum up, key ideas and fundamental result in the work of Wacławczyk and Oberlack are still unaffected.

  7. MinChem: A Prototype Petrologic Database for Hanford Site Sediments

    SciTech Connect

    Mackley, Rob D.; Last, George V.; Serkowski, John A.; Middleton, Lisa A.; Cantrell, Kirk J.

    2010-09-01

    A prototype petrologic database (MinChem) has been under continual development for several years. MinChem contains petrologic, mineralogical, and bulk-rock geochemical data for Hanford Site sediments collected over multiple decades. The database is in relational form and consists of a series of related tables modeled after the Hanford Environmental Information System HEIS (BHI 2002) structures. The HEIS-compatible tables were created in anticipation of eventual migration into HEIS, or some future form of HEIS (e.g. HEIS-GEO). There are currently a total of 13,129 results in MinChem from 521 samples collected at 381 different sampling sites. These data come from 19 different original source documents published and unpublished (e.g. letter reports) between 1976 and 2009. The data in MinChem consist of results from analytical methods such as optical and electron microscopy, x-ray diffraction, x-ray fluorescence, and electron probe microanalysis.

  8. ChemCom: A Software Program for Searching and Comparing Chemical Libraries.

    PubMed

    Saeedipour, Sirus; Tai, David; Fang, Jianwen

    2015-07-27

    An efficient chemical comparator, a computer application facilitating searching and comparing chemical libraries, is useful in drug discovery and other relevant areas. The need for an efficient and user-friendly chemical comparator prompted us to develop ChemCom (Chemical Comparator) based on Java Web Start (JavaWS) technology. ChemCom provides a user-friendly graphical interface to a number of fast algorithms including a novel algorithm termed UnionBit Tree Algorithm. It utilizes an intuitive stepwise mechanism for selecting chemical comparison parameters before starting the comparison process. UnionBit has shown approximately an 165% speedup on average compared to its closest competitive algorithm implemented in ChemCom over real data. It is approximately 11 times faster than the Open Babel FastSearch algorithm in our tests. ChemCom can be accessed free-of-charge via a user-friendly website at http://bioinformatics.org/chemcom/.

  9. Tropospheric Emission Spectrometer (TES) for the Earth Observing System (EOS) CHEM Satellite

    NASA Technical Reports Server (NTRS)

    Beer, R.; Glavich, T.; Rider, D.

    2000-01-01

    The Tropospheric Emission Spectrometer (TES) is an imaging infrared Fourier transform spectrometer scheduled to be launched into polar sun-synchronous orbit on the Earth Observing System (EOS) CHEM satellite in December 2002.

  10. ChemDoodle Web Components: HTML5 toolkit for chemical graphics, interfaces, and informatics.

    PubMed

    Burger, Melanie C

    2015-01-01

    ChemDoodle Web Components (abbreviated CWC, iChemLabs, LLC) is a light-weight (~340 KB) JavaScript/HTML5 toolkit for chemical graphics, structure editing, interfaces, and informatics based on the proprietary ChemDoodle desktop software. The library uses and WebGL technologies and other HTML5 features to provide solutions for creating chemistry-related applications for the web on desktop and mobile platforms. CWC can serve a broad range of scientific disciplines including crystallography, materials science, organic and inorganic chemistry, biochemistry and chemical biology. CWC is freely available for in-house use and is open source (GPL v3) for all other uses.Graphical abstractAdd interactive 2D and 3D chemical sketchers, graphics, and spectra to websites and apps with ChemDoodle Web Components. PMID:26185528

  11. Microsampling homogeneous immunoassay with Cedia digoxin reagents on the Technicon CHEM 1 chemistry analyzer.

    PubMed

    Lua, A C; Chu, D K; Vlastelica, D

    1994-10-01

    We report the determination of digoxin concentration in serum with Microgenics Cedia digoxin reagents on the Technicon CHEM 1. The Technicon CHEM 1 clinical chemistry analyzer has a throughput of 720 tests per hour and uses only 7 microliters each of two reagents. A 100 test kit can perform 2,640 tests. The within-run coefficient of variation (CV) range is 2.3-0.9% and the total CV is 6.3-2.9% at concentrations tested ranging from 1.10 to 2.94 ng/ml. The results of the Technicon CHEM 1 (y) assay correlated well with those by the Technicon RA 1000 system (x) with 31 clinical serum samples (y = -0.03 + 1.11x, r = 0.96). We concluded that the Cedia digoxin assay on the Technicon CHEM 1 provides a very cost-effective, precise, rapid, and accurate means to determine digoxin concentration in serum.

  12. ChemCom: A Software Program for Searching and Comparing Chemical Libraries.

    PubMed

    Saeedipour, Sirus; Tai, David; Fang, Jianwen

    2015-07-27

    An efficient chemical comparator, a computer application facilitating searching and comparing chemical libraries, is useful in drug discovery and other relevant areas. The need for an efficient and user-friendly chemical comparator prompted us to develop ChemCom (Chemical Comparator) based on Java Web Start (JavaWS) technology. ChemCom provides a user-friendly graphical interface to a number of fast algorithms including a novel algorithm termed UnionBit Tree Algorithm. It utilizes an intuitive stepwise mechanism for selecting chemical comparison parameters before starting the comparison process. UnionBit has shown approximately an 165% speedup on average compared to its closest competitive algorithm implemented in ChemCom over real data. It is approximately 11 times faster than the Open Babel FastSearch algorithm in our tests. ChemCom can be accessed free-of-charge via a user-friendly website at http://bioinformatics.org/chemcom/. PMID:26067384

  13. PubChem: a public information system for analyzing bioactivities of small molecules.

    PubMed

    Wang, Yanli; Xiao, Jewen; Suzek, Tugba O; Zhang, Jian; Wang, Jiyao; Bryant, Stephen H

    2009-07-01

    PubChem (http://pubchem.ncbi.nlm.nih.gov) is a public repository for biological properties of small molecules hosted by the US National Institutes of Health (NIH). PubChem BioAssay database currently contains biological test results for more than 700 000 compounds. The goal of PubChem is to make this information easily accessible to biomedical researchers. In this work, we present a set of web servers to facilitate and optimize the utility of biological activity information within PubChem. These web-based services provide tools for rapid data retrieval, integration and comparison of biological screening results, exploratory structure-activity analysis, and target selectivity examination. This article reviews these bioactivity analysis tools and discusses their uses. Most of the tools described in this work can be directly accessed at http://pubchem.ncbi.nlm.nih.gov/assay/. URLs for accessing other tools described in this work are specified individually.

  14. ChemDoodle Web Components: HTML5 toolkit for chemical graphics, interfaces, and informatics.

    PubMed

    Burger, Melanie C

    2015-01-01

    ChemDoodle Web Components (abbreviated CWC, iChemLabs, LLC) is a light-weight (~340 KB) JavaScript/HTML5 toolkit for chemical graphics, structure editing, interfaces, and informatics based on the proprietary ChemDoodle desktop software. The library uses and WebGL technologies and other HTML5 features to provide solutions for creating chemistry-related applications for the web on desktop and mobile platforms. CWC can serve a broad range of scientific disciplines including crystallography, materials science, organic and inorganic chemistry, biochemistry and chemical biology. CWC is freely available for in-house use and is open source (GPL v3) for all other uses.Graphical abstractAdd interactive 2D and 3D chemical sketchers, graphics, and spectra to websites and apps with ChemDoodle Web Components.

  15. Real-time Aerosol Forecasting over North America using RAP-Chem and the GSI.

    NASA Astrophysics Data System (ADS)

    Pagowski, M.

    2015-12-01

    RAP-Chem is an implementation of WRF-Chem meteorology-chemistry model that is run daily at NOAA/ESRL over continental domain for air-quality forecasting. The chemical forecasts are combined with observations of species using three-dimensional variational data assimilation procedure implemented in the Gridpoint Statistical Interpolation (GSI). In the presentation we detail the method of the assimilation and show verification statistics of the model performance.

  16. Global Oceanic Basalt Geochemistry From EarthChem Databases

    NASA Astrophysics Data System (ADS)

    Hofmann, A. W.; Sarbas, B.; Jochum, K. P.; Stracke, A.

    2004-12-01

    metadata are inadequate or absent, and a significant fraction of the primary data and metadata contain errors, either in the original publication or in the transfer to the database. Therefore, analysis of these databases must be performed by experienced geochemists, who are best qualified to recognize erroneous or low-quality data. Even so, elimination of such erroneous or poor data frequently requires subjective judgment. Such evaluations should then produce "expert data sets", which can subsequently be used by non-experts, including non-specialist geochemists, geophysicists, and geologists. A partial expert evaluation of global MORB geochemistry has been prepared by Su [2], who gives segment-by-segment MORB averages. We are preparing an expert data set for global trace element and isotope geochemistry of ocean island basalts. On the basis of these data, we reevaluate global compatibility relationships. At this stage, these relationships are remarkably similar to those summarized by Hofmann [3], and by Sun and McDonough [4], using extremely limited data. This validates the original methodology used by these authors. At the same time, basalt suites containing geochemical anomalies can now be more clearly delineated. Thus, EarthChem databases allow us to develop a comprehensive view of global chemical differentiation of the Earth. [1] Hofmann, A.W. (2003) in Treatise on Geochemistry, ed. R.W. Carlson, Vol.2, 61-101. [2] Su,, Y.J. (2002) PhD Thesis, Columbia University, 472p. [3] Hofmann, A.W. (1988) Earth Planet. Sci. Lett. 90, 297-314. [4] Sun, S.-S. & McDonough, W.F. (1989) Geol. Soc. Spec. Publ. 42 (eds. A.D. Saunders & M.J. Norry), 313-345.

  17. Comment on "Stationary self-focusing of Gaussian laser beam in relativistic thermal quantum plasma" [Phys. Plasmas 20, 072703 (2013)

    NASA Astrophysics Data System (ADS)

    Habibi, M.; Ghamari, F.

    2014-06-01

    Patil and Takale in their recent article [Phys. Plasmas 20, 072703 (2013)], by evaluating the quantum dielectric response in thermal quantum plasma, have modeled the relativistic self-focusing of Gaussian laser beam in a plasma. We have found that there are some important shortcomings and fundamental mistakes in Patil and Takale [Phys. Plasmas 20, 072703 (2013)] that we give a brief description about them and refer readers to important misconception about the use of the Fermi temperature in quantum plasmas, appearing in Patil and Takale [Phys. Plasmas 20, 072703 (2013)].

  18. ChemR23 knockout mice display mild obesity but no deficit in adipocyte differentiation.

    PubMed

    Rouger, Laurie; Denis, G Raphaël; Luangsay, Souphalone; Parmentier, Marc

    2013-12-01

    Chemerin was initially described as a chemoattractant factor for leukocyte populations. More recently, the protein has also been reported to be an adipokine, regulating adipocyte differentiation in vitro via its receptor ChemR23, and to be correlated with BMI and other parameters of the metabolic syndrome in humans. The aim of this study was to investigate the role of the chemerin/ChemR23 axis in the regulation of metabolism in vivo, using a mouse knockout (KO) model for ChemR23 (Cmklr1) in a C57BL/6 genetic background. Body weight and adipose tissue mass did not differ significantly in young animals, but were significantly higher in ChemR23 KO mice aged above 12 months. Glucose tolerance was unaffected. No significant modifications in the levels of blood lipids were observed and no increase in the levels of inflammatory markers was observed in the adipose tissue of KO mice. A high-fat diet did not exacerbate the obese phenotype in ChemR23 KO mice. No obvious defect in adipocyte differentiation was detected, while a marker of lipogenic activity (GPD1 expression) was found to be elevated. In conclusion, the chemerin/ChemR23 system does not appear to play a major role in adipocyte differentiation in vivo, but it may be involved in adipose tissue homeostasis. PMID:24084834

  19. radEq Add-On Module for CFD Solver Loci-CHEM

    NASA Technical Reports Server (NTRS)

    McCloud, Peter

    2013-01-01

    Loci-CHEM to be applied to flow velocities where surface radiation due to heating from compression and friction becomes significant. The module adds a radiation equilibrium boundary condition to the computational fluid dynamics (CFD) code to produce accurate results. The module expanded the upper limit for accurate CFD solutions of Loci-CHEM from Mach 4 to Mach 10 based on Space Shuttle Orbiter Re-Entry trajectories. Loci-CHEM already has a very promising architecture and performance, but absence of radiation equilibrium boundary condition limited the application of Loci-CHEM to below Mach 4. The immediate advantage of the add-on module is that it allows Loci-CHEM to work with supersonic flows up to Mach 10. This transformed Loci-CHEM from a rocket engine- heritage CFD code with general subsonic and low-supersonic applications, to an aeroheating code with hypersonic applications. The follow-on advantage of the module is that it is a building block for additional add-on modules that will solve for the heating generated at Mach numbers higher than 10.

  20. Quantum Criticality and Superconductivity in β-YbAlB4

    NASA Astrophysics Data System (ADS)

    Nakatsuji, Satoru

    2009-03-01

    Heavy fermion systems have provided a number of prototypical compounds to study unconventional superconductivity and non-Fermi-liquid (NFL) states. A long standing issue in the research of heavy fermion superconductivity in 4f intermetallics is the dramatically different behavior between the electron like Ce (4f^1) and hole like Yb (4f^13) compounds. While superconductivity has been found in a number of Ce based heavy fermion compounds, no superconductivity has been reported for the corresponding Yb systems. In this talk, I present our recent finding of the superconductivity in the new heavy fermion system β-YbAlB4 [1-3]. The superconducting transition temperature is 80 mK, and above it, the system exhibits pronounced NFL behavior in the transport and thermodynamic properties [2,3]. Furthermore, the magnetic field dependence of the NFL behavior indicates that the system is a rare example of a pure metal that displays quantum criticality at ambient pressure and under zero magnetic field. Using our latest results, we discuss the detailed properties of superconductivity and quantum criticality. This is the work performed in collaboration with K. Kuga, Y. Matsumoto, T. Tomita, Y. Machida, T. Tayama, T. Sakakibara, Y. Karaki, H. Ishimoto, S. Yonezawa, Y. Maeno, E. Pearson, G. G. Lonzarich, L.Balicas, H. Lee, and Z. Fisk. [4pt] [1] Robin T. Macaluso, Satoru Nakatsuji, Kentaro Kuga, Evan Lyle Thomas, Yo Machida, Yoshiteru Maeno, Zachary Fisk, and Julia Y. Chan, Chem. Mater. 19 1918 (2007). [0pt] [2] S. Nakatsuji, K.Kuga, Y. Machida, T. Tayama, T. Sakakibara, Y. Karaki, H. Ishimoto, S. Yonezawa, Y. Maeno, E. Pearson, G. G. Lonzarich, L.Balicas, H. Lee, and Z. Fisk, Nature Phys 4, 603-607 (2008). [0pt] [3] K. Kuga, Y. Karaki, Y. Matsumoto, Y. Machida, and S. Nakatsuji, Phys. Rev. Lett. 101, 137004 (2008).

  1. Comparing MSL ChemCam Analyses to Shergottite and Terrestrial Rock Types

    NASA Astrophysics Data System (ADS)

    Bridges, J.; Edwards, P.; Dyar, M. D.; Fisk, M. R.; Schwenzer, S. P.; Forni, O.; Wiens, R. C.

    2014-12-01

    The ChemCam instrument on Mars Science Laboratory determines the elemental composition of target areas at ≤6m range, and has acquired over 145000 spectra. Here we use the individual shots and averaged targets with the PLS1 dataset on both outcrops and float rocks. Various localities were sampled, including Rocknest, Sheepbed, Shaler, Cooperstown, Darwin and Kimberley. Rocknest and Sheepbed shots have quite homogeneous, basaltic compositions with Gini factors of 0.66 and 0.67 respectively (a Gini factor of 0 indicates a completely homogeneous dataset). Shaler is similarly homogeneous with a Gini factor 0.62 but is more felsic in composition. Darwin and Kimberley both follow a basaltic mixing trend between pyroxene and alkali feldspars. They have a heterogeneous spread with factors of 0.77 and 0.74. Kimberley and Darwin are the most alkaline outcrops, and then Shaler, finally Sheepbed and Rocknest are the least alkaline. The Na2O and K2O contents are controlled by variable abundances of alkaline feldspars. Many float rocks were also analysed. They include samples with mm-sized, visible feldspar grains, which are probable phenocrysts and cumulate grains. These rocks likely come from different sources as their compositions are quite heterogeneous e.g. the Gini factor for the whole set of feldspar-rich float rocks is 0.76 (using an average composition for each target). We compare these compositions with data from the MER APXS, and from this we can see that the float rocks sampled by MSL are closer to the alkaline feldspar end of the basaltic mixing trend than the more FeO+MgO-rich MER basalts (e.g. Rieder et al. 2004 10.1126/science.1104358) The basaltic shergottite meteorites also have higher FeO+MgO contents and lower Al2O3 than the MSL rocks. When compared on Al2O3-(FeOMgO)-(Na2OK2O)-CaO and other plots, the float rocks have compositions similar to a spread between terrestrial diorite and gabbro, though some have high Na2O+K2O contents.

  2. Comparison of Laser Induced Breakdown Spectroscopy (LIBS) on Martian Meteorite NWA 7034 to ChemCam Observations at Gale Crater, Mars

    NASA Astrophysics Data System (ADS)

    Gordon, S.; Newsom, H. E.; Agee, C. B.; Santos, A. R.; Clegg, S. M.; Wiens, R. C.; Lasue, J.; Sautter, V.

    2014-12-01

    The ChemCam instrument on board the Mars Science Laboratory (MSL) Curiosity rover uses laser-induced breakdown spectroscopy (LIBS) to analyze rock and soil targets on Mars from up to 7 m away. The Nd:KGW laser can shoot up to 1000 shots at one location and profile up to 1 mm depth into a rock. Identical LIBS instrumentation is located at Los Alamos National Laboratory and was used to analyze martian meteorite NWA 7034, a non-SNC basaltic breccia whose bulk composition matches the martian surface. Initial LIBS analysis of NWA 7034 included observations on two basaltic clasts in the meteorite. Electron microprobe analysis (EPMA) was performed on the two clasts for comparison with elemental compositions measured using LIBS. The two instruments give similar compositions of major oxides within the error of both techniques. EPMA analysis was also completed on three light-toned clasts and a dark-toned clast in the meteorite. The light-toned clasts have Al/Si vs. (Fe+Mg)/Si compositions ranging from felsic to mafic, and the dark-toned clast shows a mafic composition. A Sammon's map was created to compare LIBS data for NWA 7034 and ChemCam targets Stark, Crestaurum, Link, Portage, Jake_M, Mara, Thor_Lake, Coronation, Pearson, and Prebble. This nonlinear statistical mapping technique is used for clustering assessment of LIBS data in two dimensions. The map shows NWA 7034 clustering in its own location, and the closest similar ChemCam rock targets are La_Reine and Ashuamipi, which are both coarse grained targets that have a mafic component consistent with augite. The most similar ChemCam soil targets are the Crestaurum and Portage. Creation of maps with a greater number of targets will show more of the similarities between NWA 7034 and ChemCam target rocks and soils. Further analysis will compare NWA 7034 LIBS data, data from the paired meteorite NWA 7533, and a variety of ChemCam targets that are similar in morphology and texture.

  3. Global impacts of tropospheric halogens (Cl, Br, I) on oxidants and composition in GEOS-Chem

    NASA Astrophysics Data System (ADS)

    Sherwen, Tomás; Schmidt, Johan A.; Evans, Mat J.; Carpenter, Lucy J.; Großmann, Katja; Eastham, Sebastian D.; Jacob, Daniel J.; Dix, Barbara; Koenig, Theodore K.; Sinreich, Roman; Ortega, Ivan; Volkamer, Rainer; Saiz-Lopez, Alfonso; Prados-Roman, Cristina; Mahajan, Anoop S.; Ordóñez, Carlos

    2016-09-01

    We present a simulation of the global present-day composition of the troposphere which includes the chemistry of halogens (Cl, Br, I). Building on previous work within the GEOS-Chem model we include emissions of inorganic iodine from the oceans, anthropogenic and biogenic sources of halogenated gases, gas phase chemistry, and a parameterised approach to heterogeneous halogen chemistry. Consistent with Schmidt et al. (2016) we do not include sea-salt debromination. Observations of halogen radicals (BrO, IO) are sparse but the model has some skill in reproducing these. Modelled IO shows both high and low biases when compared to different datasets, but BrO concentrations appear to be modelled low. Comparisons to the very sparse observations dataset of reactive Cl species suggest the model represents a lower limit of the impacts of these species, likely due to underestimates in emissions and therefore burdens. Inclusion of Cl, Br, and I results in a general improvement in simulation of ozone (O3) concentrations, except in polar regions where the model now underestimates O3 concentrations. Halogen chemistry reduces the global tropospheric O3 burden by 18.6 %, with the O3 lifetime reducing from 26 to 22 days. Global mean OH concentrations of 1.28 × 106 molecules cm-3 are 8.2 % lower than in a simulation without halogens, leading to an increase in the CH4 lifetime (10.8 %) due to OH oxidation from 7.47 to 8.28 years. Oxidation of CH4 by Cl is small (˜ 2 %) but Cl oxidation of other VOCs (ethane, acetone, and propane) can be significant (˜ 15-27 %). Oxidation of VOCs by Br is smaller, representing 3.9 % of the loss of acetaldehyde and 0.9 % of the loss of formaldehyde.

  4. Response to ''Comment on 'Cosmic ray diffusion: Detailed investigation of a recent model''' [Phys. Plasmas 18, 114701 (2011)

    SciTech Connect

    Lerche, Ian; Tautz, R. C.

    2011-11-15

    Recently [Phys. Plasmas 18, 082305 (2011)], the otherwise successful unified non-linear transport (UNLT) theory was critically examined. In a comment [Phys. Plasmas 18, 114701 (2011)], it was argued that the deviation from the original UNLT theory is marginal. Here, it is emphasized that the main point was to investigate the basic mathematical properties of the UNLT formulation by showing model approaches rather than deriving complete solutions.

  5. Overview of 3 years of ChemCam' chemical compositions along the Curiosity's traverse at Gale Crater.

    NASA Astrophysics Data System (ADS)

    Cousin, Agnès; Wiens, Roger; Maurice, Sylvestre; Gasnault, Olivier

    2016-04-01

    Curiosity rover has been in Gale crater for more than3 years now. It drove ~12 km from its landing point up to the Bagnold Dunes. The ChemCam instrument is widely used to assess the chemistry of rocks and soils at the submillimeter scale. As of sol 1200, ChemCam sampled >1000 targets, corresponding to >300000 laser shots, >6000 images, and many passive spectra. The Bradbury landing site, a plain located at a distal portion of the alluvial fan from Peace Vallis, exposed several float rocks presenting igneous compositions ranging from mafic up to a trachytic end-member. These observations provided an important clue concerning the diversity of early Mars magmatism that was not previously recognized. More igneous float rocks have been observed all along the traverse, being more felsic closer to the landing site, and more mafic near the cratered unit, after the Kimberley formation. The Sheepbed area is essentially composed of mudstones that show a very homogeneous composition, close to the average Martian crust, providing evidence of aqueous episodes with little alteration in this area. ChemCam showed that the bedrock host experienced other diagenetic events with Mg- and Fe-rich clays in erosion-resistant raised ridges on one hand, and calcium sulfate veins on the other hand. The nearby Shaler fluvial sandstone outcrop, the first outcrop of potential deltaic foreset beds, shows K enrichment. This enrichment is also observed at the Kimberley formation (another drill site flanked by foreset beds), located 7 km SW of Shaler, with up to 5.3 wt % at the Mount Remarkable member. Conglomerates have been analyzed in detail all along the traverse as they represent a link between the source rocks and the finer-grained sediments such as the sandstones and mudstones. They have shown an average composition that is enriched in alkalis, Al, and Si compared to the average Martian crust, with a clear enrichment in K2O in the vicinity of the Kimberley formation. Enrichment in K2O at

  6. Chemo-stratigraphy in the Murray Formation Using ChemCam

    NASA Astrophysics Data System (ADS)

    Blaney, D. L.; Anderson, R. B.; Bridges, N.; Bridges, J.; Calef, F. J., III; Clegg, S. M.; Le Deit, L.; Fisk, M. R.; Forni, O.; Gasnault, O.; Kah, L. C.; Kronyak, R. E.; Lanza, N.; Lasue, J.; Mangold, N.; Maurice, S.; Milliken, R.; Ming, D. W.; Nachon, M.; Newsom, H. E.; Rapin, W.; Stack, K.; Sumner, D. Y.; Wiens, R. C.

    2015-12-01

    Curiosity has completed a detailed chemo-stratigraphy analysis at the Pahrump exposure of the Murray formation. In total >570 chemical measurements and supporting remote micro images to classify texturally were collected. Chemical trends with both stratigraphic position and with texture were evaluated. From these data emerges a complex aqueous history where sediments have interacted with fluids with variable chemistry in distinct episodes. The ChemCam data collected at the nearby "Garden City" (GC) vein complex provides constraints on the chemical evolution of the Pahrump. GC is thought be stratigraphically above the Pahrump outcrop. Fluids producing the veins likely also migrated through the Pahrump sediments. Multiple episodes of fluids are evident at GC, forming distinct Ca sulfate, F-rich, enhanced MgO, and FeO-rich veins. These different fluid chemistries could be the result of distinct fluids migrating through the section from a distance with a pre-established chemical signature, fluids locally evolved from water rock interactions, or both. Texturally rocks have been classified into two distinct categories: fine grained or as cross-bedded sandstones. The sandstones have significantly lower SiO2, Al2O3, and K2O and higher FeO, and CaO. Fine grained rocks have further been sub-classified as resistant and recessive with other textural features such as laminations and pits noted.The strongest chemical trend in the fine-grained sandstones shows enhancements in MgO and FeO in erosion-resistant materials compared to fine grained recessive units, suggesting that increased abundance of Mg- and/or iron-rich cements may provide additional strength. The MgO and FeO variations with texture are independent of stratigraphic locations (e.g resistant material at both the bottom and top of the outcrop both are enhanced in MgO and FeO). The presence of the GC MgO and FeO rich veins provides additional evidence for fluids rich in these elements were present in the outcrop. Other

  7. The first synthesis of chem-prep varistor LAC (lightning arrestor connector) granules

    SciTech Connect

    Tuttle, B.A.; Voigt, J.A.; Andrews, L.A.

    1988-03-01

    ZnO variestor granules are the active medis for many lightning arrestor connectors (LACs). The 150 to 200 micron diameter granules provide a controlled electrical breakdown in the 400 micron gap between the electrically conductive pin and web of the connector. Tradiationally, the varistor granules are made from commercially available, reagent grade, mixed oxide powders that range in particle size from 1 to 20 microns. For the first time, we have synthesized varistor granules from chemically prepared powders developed at Sandia. These chem-prep varistor powders are more homogeneous and much finer than the mixed oxide powders; the mean particle size of the chem-prep powders is approximately 0.06 microns. LAC granules were formed from chemically prepared powders by traditional ceramic processing techniques. Although the chem-prep granules were not as spherical as the mixed oxide granules, the chem-prep granules did meet present LAC component requirements for fast-rise breakdown voltage and insulation resistance. The insulation resistance of chem-prep granules for a 200 volt pin-to-web voltage was 100 times less than for mixed oxide granules; however, both types of granules had similar insulation resistance for a 250 volt pin-to-web voltage.

  8. The ChemCam Instrument Suite on the Mars Science Laboratory (MSL) Rover: Science Objectives and Mast Unit Description

    USGS Publications Warehouse

    Maurice, S.; Wiens, R.C.; Saccoccio, M.; Barraclough, B.; Gasnault, O.; Forni, O.; Mangold, N.; Baratoux, D.; Bender, S.; Berger, G.; Bernardin, J.; Berthé, M.; Bridges, N.; Blaney, D.; Bouyé, M.; Caïs, P.; Clark, B.; Clegg, S.; Cousin, A.; Cremers, D.; Cros, A.; DeFlores, L.; Derycke, C.; Dingler, B.; Dromart, G.; Dubois, B.; Dupieux, M.; Durand, E.; d'Uston, L.; Fabre, C.; Faure, B.; Gaboriaud, A.; Gharsa, T.; Herkenhoff, K.; Kan, E.; Kirkland, L.; Kouach, D.; Lacour, J.-L.; Langevin, Y.; Lasue, J.; Le Mouélic, S.; Lescure, M.; Lewin, E.; Limonadi, D.; Manhès, G.; Mauchien, P.; McKay, C.; Meslin, P.-Y.; Michel, Y.; Miller, E.; Newsom, Horton E.; Orttner, G.; Paillet, A.; Parès, L.; Parot, Y.; Pérez, R.; Pinet, P.; Poitrasson, F.; Quertier, B.; Sallé, B.; Sotin, C.; Sautter, V.; Séran, H.; Simmonds, J.J.; Sirven, J.-B.; Stiglich, R.; Striebig, N.; Thocaven, J.-J.; Toplis, M.J.; Vaniman, D.

    2012-01-01

    ChemCam is a remote sensing instrument suite on board the "Curiosity" rover (NASA) that uses Laser-Induced Breakdown Spectroscopy (LIBS) to provide the elemental composition of soils and rocks at the surface of Mars from a distance of 1.3 to 7 m, and a telescopic imager to return high resolution context and micro-images at distances greater than 1.16 m. We describe five analytical capabilities: rock classification, quantitative composition, depth profiling, context imaging, and passive spectroscopy. They serve as a toolbox to address most of the science questions at Gale crater. ChemCam consists of a Mast-Unit (laser, telescope, camera, and electronics) and a Body-Unit (spectrometers, digital processing unit, and optical demultiplexer), which are connected by an optical fiber and an electrical interface. We then report on the development, integration, and testing of the Mast-Unit, and summarize some key characteristics of ChemCam. This confirmed that nominal or better than nominal performances were achieved for critical parameters, in particular power density (>1 GW/cm2). The analysis spot diameter varies from 350 μm at 2 m to 550 μm at 7 m distance. For remote imaging, the camera field of view is 20 mrad for 1024×1024 pixels. Field tests demonstrated that the resolution (˜90 μrad) made it possible to identify laser shots on a wide variety of images. This is sufficient for visualizing laser shot pits and textures of rocks and soils. An auto-exposure capability optimizes the dynamical range of the images. Dedicated hardware and software focus the telescope, with precision that is appropriate for the LIBS and imaging depths-of-field. The light emitted by the plasma is collected and sent to the Body-Unit via a 6 m optical fiber. The companion to this paper (Wiens et al. this issue) reports on the development of the Body-Unit, on the analysis of the emitted light, and on the good match between instrument performance and science specifications.

  9. Interactions between volatile organic compounds and reactive halogen in the tropical marine atmosphere using WRF-Chem

    NASA Astrophysics Data System (ADS)

    Badia, Alba; Reeves, Claire E.; Baker, Alex; Volkamer, Rainer; von Glasow, Roland

    2016-04-01

    Halogen species (chlorine, bromine and iodine) are known to play an important role in the chemistry and oxidizing capacity of the troposphere, particularly in the marine boundary layer (MBL). Reactive halogens cause ozone (O3) destruction, change the HOx and NOX partitioning, affect the oxidation of volatile organic compounds (VOCs) and mercury, reduce the lifetime of methane, and take part in new particle formation. Numerical models predicted that reactive halogen compounds account for 30% of O3 destruction in the MBL and 5-20% globally. There are indications that the chemistry of reactive halogens and oxygenated VOCs (OVOCs) in the tropics are inter-related. Moreover, the presence of aldehydes, such as glyoxal (CHOCHO), has a potential impact on radical cycling and secondary organic aerosol (SOA) formation in the MBL and free troposphere (FT). Model calculations suggest aldehydes to be an important sink for bromine atoms and hence competition for their reaction with O3 forming BrO and so illustrating a link between the cycles of halogens and OVOCs in the marine atmosphere. The main objective of this contribution is to investigate the atmospheric chemistry in the tropical East Pacific with a focus on reactive halogens and OVOCs and their links using the latest version of the Weather Research and Forecasting (WRF) model coupled with Chemistry (WRF-Chem) and field data from the TORERO campaign. WRF-Chem is a highly flexible community model for atmospheric research where aerosol-radiation-cloud feedback processes are taken into account. Our current reaction mechanism in WRF-Chem is based on the MOZART mechanism and has been extended to include bromine, chlorine and iodine chemistry. The MOZART mechanism includes detailed gas-phase chemistry of CHOCHO formation as well as state-of-the-science pathways to form SOA. Oceanic emissions of aldehydes, including CHOCHO, and of organic halogens based on measurements from the TORERO campaign have been added into the model. Sea

  10. PREFACE: International Symposium "Nanoscience and Quantum Physics 2011" (nanoPHYS'11)

    NASA Astrophysics Data System (ADS)

    Saito, Susumu; Tanaka, Hidekazu; Nakamura, Takashi; Nakamura, Masaaki

    2011-07-01

    Quantum physics has developed modern views of nature for more than a century. In addition to this traditional role, quantum physics has acquired new significance in the 21st century as the field responsible for driving and supporting nanoscience research, which will have even greater importance in the future because nanoscience will be the academic foundation for new technologies. The Department of Physics, Tokyo Institute of Technology, are now conducting a "Nanoscience and Quantum Physics" project (Physics G-COE project) supported by the Global Center of Excellence Program of the Ministry of Education, Culture, Sports, Science and Technology of Japan (MEXT) in order to promote research and education in these important academic fields. The International Symposium on Nanoscience and Quantum Physics, held in Tokyo, Japan, 26-28 January 2011 (nanoPHYS'11) was organized by the Physics G-COE project of the Tokyo Institute of Technology to provide an international forum for the open exchange of topical information and for stimulating discussion on novel concepts and future prospects of nanoscience and quantum physics. There were a total of 118 papers including 34 invited papers. This nanoPHYS'11 is the fourth symposium of this kind organized by the Tokyo Institute of Technology. Topics focused on in the symposium included: Category 1: Novel nanostructure (Nanowires, Nanotubes, Spin-related structure, etc) Category 2: Novel transport and electronic properties (Graphene, Topological insulators, Coherent control, etc) Category 3: Electronic and optical properties of nanostructure Category 4: Fundamental physics and new concept in quantum physics Category 5: Quantum Physics - Quantum information Category 6: Quantum Physics - Nuclear and Hadron Physics Category 7: Quantum Physics - Astrophysics, etc All the papers submitted to this issue have been reviewed under a stringent refereeing process, according to the normal rules of this Journal. The editors are grateful to all the

  11. Response to “Comment on ‘Twin symmetry texture of energetically condensed niobium thin films on sapphire substrate’ ” [J. Appl. Phys. 112, 016101 (2012)

    DOE PAGES

    Zhao, X.; Philips, L.; Reece, C. E.; Seo, Kang; Krishnan, M.; Valderrama, E.

    2012-07-01

    Welander is correct about the misidentified crystal-directions in the top-view sapphire lattice (Fig. 4 [Zhao et al., J. Appl. Phys. 110, 033523 (2011)]). He is also correct about the misorientation of the pole figures in Fig. 4. In Fig. 1 of this response, we have corrected these errors. Perhaps because of these errors, Welander misconstrued our discussion of the Nbcrystal growth as claiming a new 3D registry. That was not our intention. Rather, we wished to highlight the role of energetic condensation that drives low-defect crystal growth by a combination of non-equilibrium sub-plantation that disturbs the substrate lattice and thermalmore » annealing that annihilates defects and promotes large-grain crystal growth.« less

  12. Comment on ``Photonic bands in two-dimensional microplasma array. I. Theoretical derivation of band structures of electromagnetic waves'' [J. Appl. Phys. 101, 073304 (2007)

    NASA Astrophysics Data System (ADS)

    Zhang, Hai-feng; Liu, Shao-bin; Kong, Xiang-kun; Zhou, Liang; Li, Chun-zao; Bian, Bo-rui

    2011-07-01

    Recently, theoretical derivation of band structures of electromagnetic waves in two-dimensional microplasma array has been induced by Osamu Sakai et al. [J. Appl. Phys. 101, 073304 (2007)] using a modified plane wave expansion (PWE) method and a frequency-dependent finite difference time-domain (FDTD) method. This report reveals band diagrams with the effects of plasma electron collision frequency, especially focuses on the TE wave by nonmagnetized plasma. Although the band diagrams of TE wave and formulas of calculation look correct at first glance, there are some mistakes in the report which are unfortunately ignored by the authors. The correct formulas of the modified PWE method and FDTD method will be proposed.

  13. Comment on "High-pressure synthesis of orthorhombic SrIrO3 perovskite and its positive magnetoresistance" [J. Appl. Phys. 103, 103706 (2008)

    NASA Astrophysics Data System (ADS)

    Puggioni, D.; Rondinelli, J. M.

    2016-02-01

    In their article, Zhao et al. report the synthesis of SrIrO3 at high temperature and high pressure [J. Appl. Phys. 103, 103706 (2008)]. Under these conditions, the crystal structure of SrIrO3 can be stabilized as an orthorhombic perovskite with space group Pnma. They refine the lattice parameters and list the Wyckoff orbits and atomic coordinates. We believe that Zhao and coworkers made an unintentional error in reporting the crystal structure, which may adversely affect the description of the electronic structure. Indeed, we show the reported structure does not define a standard perovskite with nearly rigid IrO6 octahedral tilts and rather exhibits a structural discrepancy with respect to the equilibrium structure obtained from density functional calculations.

  14. Spatio-temporal variability of aerosols over East China inferred by merged visibility-GEOS-Chem aerosol optical depth

    NASA Astrophysics Data System (ADS)

    Lin, Jintai; Li, Jing

    2016-05-01

    Long-term visibility measurements offer useful information for aerosol and climate change studies. Recently, a new technique to converting visibility measurements to aerosol optical depth (AOD) has been developed on a station-to-station basis (Lin et al., 2014). However, factors such as human observation differences and local meteorological conditions often impair the spatial consistency of the visibility converted AOD dataset. Here we further adopt AOD spatial information from a chemical transport model GEOS-Chem, and merge visibility inferred and modeled early-afternoon AOD over East China on a 0.667° long. × 0.5° lat. grid for 2005-2012. Comparisons with MODIS/Aqua retrieved AOD and subsequent spectral decomposition analyses show that the merged dataset successfully corrects the low bias in the model while preserving its spatial pattern, resulting in very good agreement with MODIS in both magnitude and spatio-temporal variability. The low bias is reduced from 0.10 in GEOS-Chem AOD to 0.04 in the merged data averaged over East China, and the correlation in the seasonal and interannual variability between MODIS and merged AOD is well above 0.75 for most regions. Comparisons between the merged and AERONET data also show an overall small bias and high correlation. The merged dataset reveals four major pollution hot spots in China, including the North China Plain, the Yangtze River Delta, the Pearl River Delta and the Sichuan Basin, consistent with previous works. AOD peaks in spring-summer over the North China Plain and Yangtze River Delta and in spring over the Pearl River Delta, with no distinct seasonal cycle over the Sichuan Basin. The merged AOD has the largest difference from MODIS over the Sichuan Basin. We also discuss possible benefits of visibility based AOD data that correct the sampling bias in MODIS retrievals related to cloud-free sampling and misclassified heavy haze conditions.

  15. Soil diversity and hydration as observed by ChemCam at Gale crater, Mars.

    PubMed

    Meslin, P-Y; Gasnault, O; Forni, O; Schröder, S; Cousin, A; Berger, G; Clegg, S M; Lasue, J; Maurice, S; Sautter, V; Le Mouélic, S; Wiens, R C; Fabre, C; Goetz, W; Bish, D; Mangold, N; Ehlmann, B; Lanza, N; Harri, A-M; Anderson, R; Rampe, E; McConnochie, T H; Pinet, P; Blaney, D; Léveillé, R; Archer, D; Barraclough, B; Bender, S; Blake, D; Blank, J G; Bridges, N; Clark, B C; DeFlores, L; Delapp, D; Dromart, G; Dyar, M D; Fisk, M; Gondet, B; Grotzinger, J; Herkenhoff, K; Johnson, J; Lacour, J-L; Langevin, Y; Leshin, L; Lewin, E; Madsen, M B; Melikechi, N; Mezzacappa, A; Mischna, M A; Moores, J E; Newsom, H; Ollila, A; Perez, R; Renno, N; Sirven, J-B; Tokar, R; de la Torre, M; d'Uston, L; Vaniman, D; Yingst, A

    2013-09-27

    The ChemCam instrument, which provides insight into martian soil chemistry at the submillimeter scale, identified two principal soil types along the Curiosity rover traverse: a fine-grained mafic type and a locally derived, coarse-grained felsic type. The mafic soil component is representative of widespread martian soils and is similar in composition to the martian dust. It possesses a ubiquitous hydrogen signature in ChemCam spectra, corresponding to the hydration of the amorphous phases found in the soil by the CheMin instrument. This hydration likely accounts for an important fraction of the global hydration of the surface seen by previous orbital measurements. ChemCam analyses did not reveal any significant exchange of water vapor between the regolith and the atmosphere. These observations provide constraints on the nature of the amorphous phases and their hydration.

  16. Soil diversity and hydration as observed by ChemCam at Gale crater, Mars

    USGS Publications Warehouse

    Meslin, P.-Y.; Gasnault, O.; Forni, O.; Schroder, S.; Cousin, A.; Berger, G.; Clegg, S.M.; Lasue, J.; Maurice, S.; Sautter, V.; Le Mouélic, S.; Wiens, R.C.; Fabre, C.; Goetz, W.; Bish, D.L.; Mangold, N.; Ehlmann, B.; Lanza, N.; Harri, A.-M.; Anderson, Ryan Bradley; Rampe, E.; McConnochie, T.H.; Pinet, P.; Blaney, D.; ,; Archer, D.; Barraclough, B.; Bender, S.; Blake, D.; Blank, J.G.; Bridges, N.; Clark, B. C.; DeFlores, L.; Delapp, D.; Dromart, G.; Dyar, M.D.; Fisk, M. R.; Gondet, B.; Grotzinger, J.; Herkenhoff, K.; Johnson, J.; Lacour, J.-L.; Langevin, Y.; Leshin, L.; Lewin, E.; Madsen, M.B.; Melikechi, N.; Mezzacappa, Alissa; Mischna, M.A.; Moores, J.E.; Newsom, H.; Ollila, A.; ,; Renno, N.; Sirven, J.B.; Tokar, R.; de la Torre, M.; d'Uston, L.; Vaniman, D.; Yingst, A.

    2013-01-01

    The ChemCam instrument, which provides insight into martian soil chemistry at the submillimeter scale, identified two principal soil types along the Curiosity rover traverse: a fine-grained mafic type and a locally derived, coarse-grained felsic type. The mafic soil component is representative of widespread martian soils and is similar in composition to the martian dust. It possesses a ubiquitous hydrogen signature in ChemCam spectra, corresponding to the hydration of the amorphous phases found in the soil by the CheMin instrument. This hydration likely accounts for an important fraction of the global hydration of the surface seen by previous orbital measurements. ChemCam analyses did not reveal any significant exchange of water vapor between the regolith and the atmosphere. These observations provide constraints on the nature of the amorphous phases and their hydration.

  17. Soil diversity and hydration as observed by ChemCam at Gale crater, Mars.

    PubMed

    Meslin, P-Y; Gasnault, O; Forni, O; Schröder, S; Cousin, A; Berger, G; Clegg, S M; Lasue, J; Maurice, S; Sautter, V; Le Mouélic, S; Wiens, R C; Fabre, C; Goetz, W; Bish, D; Mangold, N; Ehlmann, B; Lanza, N; Harri, A-M; Anderson, R; Rampe, E; McConnochie, T H; Pinet, P; Blaney, D; Léveillé, R; Archer, D; Barraclough, B; Bender, S; Blake, D; Blank, J G; Bridges, N; Clark, B C; DeFlores, L; Delapp, D; Dromart, G; Dyar, M D; Fisk, M; Gondet, B; Grotzinger, J; Herkenhoff, K; Johnson, J; Lacour, J-L; Langevin, Y; Leshin, L; Lewin, E; Madsen, M B; Melikechi, N; Mezzacappa, A; Mischna, M A; Moores, J E; Newsom, H; Ollila, A; Perez, R; Renno, N; Sirven, J-B; Tokar, R; de la Torre, M; d'Uston, L; Vaniman, D; Yingst, A

    2013-09-27

    The ChemCam instrument, which provides insight into martian soil chemistry at the submillimeter scale, identified two principal soil types along the Curiosity rover traverse: a fine-grained mafic type and a locally derived, coarse-grained felsic type. The mafic soil component is representative of widespread martian soils and is similar in composition to the martian dust. It possesses a ubiquitous hydrogen signature in ChemCam spectra, corresponding to the hydration of the amorphous phases found in the soil by the CheMin instrument. This hydration likely accounts for an important fraction of the global hydration of the surface seen by previous orbital measurements. ChemCam analyses did not reveal any significant exchange of water vapor between the regolith and the atmosphere. These observations provide constraints on the nature of the amorphous phases and their hydration. PMID:24072924

  18. ChemCam on MSL 2009: first laser induced breakdown spectrometer for space science

    SciTech Connect

    Wiens, Roger C

    2008-01-01

    ChemCam is one of the 10 instrument suites on the Mars Science Laboratory, a martian rover being built by Jet Propulsion Laboratory, for the next NASA mission to Mars (MSL 2009). ChemCam is an instrument package consisting of two remote sensing instruments: a Laser-Induced Breakdown Spectrometer (LIBS) and a Remote Micro-Imager (RMI). LIBS provides elemental compositions of rocks and soils, while the RMI places the LIBS analyses in their geomorphologic context. Both instruments rely on an autofocus capability to precisely focus on the chosen target, located at distances from the rover comprised between 1 and 9 m for LIBS, and 2 m and infinity for RMI. ChemCam will help determine which samples, within the vicinity of the MSL rover, are of sufficient interest to use the contact and in-situ instruments for further characterization. It will provide valuable analyses of samples that are inaccessible to contact and in-situ instruments, and of a much larger number of samples than can be done with this kind of instrument. ChemCam also has a capability to provide passive spectroscopy data of rocks and soils on Mars. ChemCam hardware consists of a Mast Unit (MU), provided by France, and a Body Unit (BU) built and tested in the USA. The Flight Model of the MU is assembled, tested and now available in the USA, while the BU is currently being assembled and tested. Both will be connected by the end of year '08 for end-to-end functional and performance tests, before delivery to JPL and assembly on the MSL rover. Launch is scheduled for October 09. After describing the concept of ChemCam, this presentation focuses on its French part, Mast Unit. The results presented show that Mast Unit is able to generate a plasma and collect its light, over the full applicable ranges of distances and temperatures on Mars.

  19. The PhysTEC project: A perspective on what it takes to recruit and educate more physics teachers

    NASA Astrophysics Data System (ADS)

    Plisch, Monica

    2012-03-01

    The PhysTEC project has more than doubled the number of physics teachers educated at supported sites. These institutions were selected for their potential to implement change primarily in physics departments and build model teacher education programs. Key components of PhysTEC programs include active recruiting, early teaching experiences, pedagogical content knowledge, Learning Assistants, and induction and mentoring. Important structural elements include a program champion, a Teacher in Residence, assessment, collaboration, and institutional commitment. The PhysTEC project has supported about 20 institutions to date. In order to more fully address the national need for qualified physics teachers, the effort would need to be scaled up substantially. There is evidence of growing interest among physics departments in taking on this issue, and a national coalition committed to improving the education of future physics teachers has expanded to include more than 250 member institutions. The project is experimenting with targeted sites, funded at a lower level, to implement focused programs. In addition, PhysTEC is partnering with aligned efforts to magnify its impact. PhysTEC is a project led by APS with AAPT, and supported by the NSF and the APS Campaign for the 21st Century.

  20. PyDecay/GraphPhys: A Unified Language and Storage System for Particle Decay Process Descriptions

    SciTech Connect

    Dunietz, Jesse N.; /MIT /SLAC

    2011-06-22

    To ease the tasks of Monte Carlo (MC) simulation and event reconstruction (i.e. inferring particle-decay events from experimental data) for long-term BaBar data preservation and analysis, the following software components have been designed: a language ('GraphPhys') for specifying decay processes, common to both simulation and data analysis, allowing arbitrary parameters on particles, decays, and entire processes; an automated visualization tool to show graphically what decays have been specified; and a searchable database storage mechanism for decay specifications. Unlike HepML, a proposed XML standard for HEP metadata, the specification language is designed not for data interchange between computer systems, but rather for direct manipulation by human beings as well as computers. The components are interoperable: the information parsed from files in the specification language can easily be rendered as an image by the visualization package, and conversion between decay representations was implemented. Several proof-of-concept command-line tools were built based on this framework. Applications include building easier and more efficient interfaces to existing analysis tools for current projects (e.g. BaBar/BESII), providing a framework for analyses in future experimental settings (e.g. LHC/SuperB), and outreach programs that involve giving students access to BaBar data and analysis tools to give them a hands-on feel for scientific analysis.

  1. Comment on 'Microwave attenuation of hydrogen plasma in carbon nanotubes' [J. Appl. Phys. 104, 124315 (2008)

    SciTech Connect

    Moradi, Afshin

    2010-03-15

    In a recent article, Babaei and Solari [J. Appl. Phys. 104, 124315 (2008)] studied the effects of the electron temperature, and the external static magnetic field on the attenuation (ATT) of the microwave in the hydrogen plasma embedded inside the carbon nanotubes (CNTs), which were grown by iron-catalyzed high-pressure disproportionation (HiPco). They showed that the position of ATT peak shifts significantly toward high frequency with increasing thermal frequency and in the presence of an external magnetic field in the Faraday configuration, for {upsilon}{sub c}<20 GHz, the ATT coefficient increases with increasing cyclotron frequency, and for {upsilon}{sub c}>20 GHz, the ATT level variations extremely increase, where {upsilon}{sub c} is the cyclotron frequency. Here we derive the correct form of the microwave absorption coefficient of the magnetized hydrogen plasma embedded inside the CNTs and show that the absorption band moves from low to high frequencies when the magnetic field strength increases. Also, we show that the ATT of the microwave in the system is not sensitive to the thermal frequency.

  2. Calibrating the ChemCam laser-induced breakdown spectroscopy instrument for carbonate minerals on Mars

    SciTech Connect

    Lanza, Nina L.; Wiens, Roger C.; Clegg, Samuel M.; Ollila, Ann M.; Humphries, Seth D.; Newsom, Horton E.; Barefield, James E.

    2010-05-01

    The ChemCam instrument suite onboard the NASA Mars Science Laboratory rover includes the first laser-induced breakdown spectroscopy (LIBS) instrument for extraterrestrial applications. Here we examine carbonate minerals in a simulated martian environment to better understand the LIBS signature of these materials on Mars. Both chemical composition and rock type are determined using multivariate analysis techniques. Composition is confirmed using scanning electron microscopy. Our results show that ChemCam can recognize and differentiate between different types of carbonate materials on Mars.

  3. Calcium Sulfate Characterized by ChemCam/Curiosity at Gale Crater, Mars

    NASA Technical Reports Server (NTRS)

    Nachon, M.; Clegg, S. N.; Mangold, N.; Schroeder, S.; Kah, L. C.; Dromart, G.; Ollila, A.; Johnson, J. R.; Oehler, D. Z.; Bridges, J. C.; LeMouelic, S.; Forni, O.; Wiens, R. C.; Rapin, W.; Anderson, R. B.; Blaney, D. L.; Bell, J. F. , III; Clark, B.; Cousin, A.; Dyar, M. D.; Ehlmann, B.; Fabre, C.; Gasnault, O.; Grotzinger, J.; Lasue, J.; Lewin, E.; Leveille, R.; McLennan, S.; Maurice, S.; Meslin, P.-Y.; Rice, M.; Squyres, S. W.; Stack, K.; Sumner, D. Y.; Vaniman, D.; Wellington, D.

    2014-01-01

    Onboard the Mars Science Laboratory (MSL) Curiosity rover, the ChemCam instrument consists of :(1) a Laser-Induced Breakdown Spectrometer (LIBS) for elemental analysis of the targets [1;2] and (2) a Remote Micro Imager (RMI), for the imaging context of laser analysis [3]. Within the Gale crater, Curiosity traveled from Bradbury Landing through the Rocknest region and into Yellowknife Bay (YB). In the latter, abundant light-toned fracture-fill material were seen [4;5]. ChemCam analysis demonstrate that those fracture fills consist of calcium sulfates [6].

  4. Calibrating the ChemCam LIBS for carbonate minerals on Mars

    SciTech Connect

    Wiens, Roger C; Clegg, Samuel M; Ollila, Ann M; Barefield, James E; Lanza, Nina; Newsom, Horton E

    2009-01-01

    The ChemCam instrument suite on board the NASA Mars Science Laboratory (MSL) rover includes the first LIBS instrument for extraterrestrial applications. Here we examine carbonate minerals in a simulated martian environment using the LIDS technique in order to better understand the in situ signature of these materials on Mars. Both chemical composition and rock type are determined using multivariate analysis (MVA) techniques. Composition is confirmed using scanning electron microscopy (SEM) techniques. Our initial results suggest that ChemCam can recognize and differentiate between carbonate materials on Mars.

  5. Calibrating the ChemCam LIBS for Carbonate Minerals on Mars

    DOE R&D Accomplishments Database

    Wiens, Roger C.; Clegg, Samuel M.; Ollila, Ann M.; Barefield, James E.; Lanza, Nina; Newsom, Horton E.

    2009-01-01

    The ChemCam instrument suite on board the NASA Mars Science Laboratory (MSL) rover includes the first LIBS instrument for extraterrestrial applications. Here we examine carbonate minerals in a simulated martian environment using the LIDS technique in order to better understand the in situ signature of these materials on Mars. Both chemical composition and rock type are determined using multivariate analysis (MVA) techniques. Composition is confirmed using scanning electron microscopy (SEM) techniques. Our initial results suggest that ChemCam can recognize and differentiate between carbonate materials on Mars.

  6. Fluorine observations by ChemCam: A tracer of magmatic and hydrothermal processes in the martian crust

    NASA Astrophysics Data System (ADS)

    Clegg, S. M.; Forni, O.; Toplis, M. J.; Wiens, R. C.; Gasnault, O.; Sautter, V.; Mangold, N.; Maurice, S.

    2014-12-01

    The ChemCam LIBS instrument on the Curiosity rover has observed fluorine in more than 60 locations along the traverse. These are the first fluorine detections on Mars, although the SNC meteorites contain moderate amounts of F, suggesting that is present in the Mars crust. The detection limit is < 0.4 wt % but requires the simultaneous presence of Ca in the LIBS plasma (Gaft et al., 2014). Approximately one fourth of the observations were made on conglomerate clasts in the Bradbury Rise area near the landing site, and another third were made in sediments in the Kimberley area (around sol 550). In these targets F was correlated with K, Al, and Si enrichments; in the Kimberley area they were also correlated with Li enrichments in the 10s of ppm. The most likely mineral host in these settings is muscovite and potentially also biotite. In other observations the fluorine is correlated with high Ca; P was observed above the relatively high LIBS detection limit in some targets, suggesting the presence of fluorapatites. Chlorine was not found in association with fluorine. A number of these observations were made in the rocks around the aeolian drift (around sol 60). The presence of the implied apatites and mica minerals has strong implications for the petrologic environment in which these phases were formed. We will discuss the origin and possible processes that led to the presence of these fluorine-bearing targets.

  7. Erratum: Studying the precision of ray tracing techniques with Szekeres models [Phys. Rev. D 92, 023532 (2015)

    NASA Astrophysics Data System (ADS)

    Koksbang, S. M.; Hannestad, S.

    2015-09-01

    This erratum serves to give corrections of two errors made in Koksbang and Hannestad [Phys. Rev. D, 92, 023532 (2015)]. One error consists of having used the expression for the Doppler convergence for a flat background to study the convergence on curved backgrounds. The other error which was made, is a typo in the numerical code used to study the convergence in onion models with curved backgrounds. After correcting this typo, the results of Sec. VI A in Koksbang and Hannestad [Phys. Rev. D, 92, 023532 (2015)] were recomputed. Contrary to the original results, the new results show that the ray-tracing scheme studied in Koksbang and Hannestad [Phys. Rev. D, 92, 023532 (2015)] can reproduce the exact results in LTB onion models very well. The corrections and new results are described more elaborately below.

  8. Compositions of Sub-Millimeter-Size Clasts seen by ChemCam in Martian Soils at Gale : A Window Into the Production processes of Soils

    NASA Astrophysics Data System (ADS)

    Cousin, A.; Meslin, P.; Forni, O.; Rapin, W.; Tokar, R. L.; Fabre, C.; Wiens, R. C.; Gasnault, O.; Ollila, A.; Maurice, S.; Lasue, J.; Sautter, V.; Clegg, S. M.; Le Mouélic, S.; Dromart, G.; Mangold, N.; Berger, G.; Team, M.

    2013-12-01

    Curiosity landed the August 6, 2012 in Gale Crater, Mars. With its 80 kg payload, this rover possesses unique analytical capabilities to investigate the chemistry and mineralogy of the Martian soil. In particular, the ChemCam laser-induced breakdown spectroscopy (LIBS) instrument allows shallow (mm to cm) soil depth profile analysis, thanks to shot-to-shot spectra acquisition (usually 30 laser shots are performed, but many more can be done). This instrument gives for the first time a good opportunity to carry out large numbers of analyses on soil chemistry and its homogeneity at fine spatial scales (from 360 to 550 μm [Maurice et al, 2012]). This study is focused on the geochemical diversity observed between different soil separates, in particular between fine sand and coarse sand particles, whose mobility and geographical origin are likely to be different. Previous missions have shown that the soils have a uniform composition planet-wide [Yen et al., 2005]. Analyses performed by the APXS and by ChemCam in an aeolian sand shadow and in its vicinity extend this result to the fine-grained soils encountered in Gale Crater [Blake et al., 2013; Meslin et al., 2013]. However, ChemCam has sampled more than 170 soils during the first 250 sols, and has revealed the presence of three kinds of soils in Gale: i) mm-sized grains of felsic composition, usually encountered in the hummocky unit, ii) mafic, fine-grained soils found at Rocknest and throughout the rover traverse, and iii) soils with an intermediate composition, possibly as a result of mechanical mixing between the two former categories, or possibly chemically distinct [Meslin et al, 2013]. To follow up with this analysis, the composition of coarse sand grains was investigated using the spectra acquired shot by shot. Independent Component Analysis (ICA) [Forni et al., 2013] shows that there are two principal groups of clasts. Spectral analysis confirms that a first group is enriched in Na, Si, Ca and Al, whereas the

  9. Bierman {ital et al.}Reply:

    SciTech Connect

    Bierman, J.D.; Chan, P.; Liang, J.F.; Kelly, M.P.; Sonzogni, A.A.; Vandenbosch, R.

    1997-05-01

    reply to the Comment by C.H.Dasso et al., Phys. Rev. Lett. 78,XXX(1997). A Reply to the Comment by C.H. Dasso and J. Fern{acute a}ndez-Niello. {copyright} {ital 1997} {ital The American Physical Society}

  10. Igneous composition vaiations determined by ChemCam along Curiosity's traverse from Bradbury to Rocknest area at Gale crater, Mars

    NASA Astrophysics Data System (ADS)

    Sautter, Violaine; MSL Science Team

    2013-04-01

    Since landing in Gale Crater (-4.59, 137,44°) the rover Curiosity, has driven during the first 90 sols, 420 meter east descending ∼ 20m from the Bradbury Landing site towards Glenelg. From sols 13 on, the ChemCam instrument suite performed compositional and imaging analyses of rocks and soils along the route. Each Chem- Cam LIBS observations covers a spot between 350 and 550 μm dia thus individual observations generally do not represent the whole rock composition but rather represent individual grains or a mixture thereof. Most of observations consist of a linear 5-point raster or a 3 x 3 grid. All major elements were regularly reported together with minor and trace elements. During the traverse, two distinct zones have been characterized: Zone I, from sol 0 to sol 47 (i.e. 280 meter traverse), belongs to the Humocky terrains supposed to be a part of the alluvial fan below Peace Vallis, which descends from the crater rim to the Northwest. It is defined by abundant gravels and igneous float rocks and isolated conglomerate outcrops. Rock textures indicate a high ratio of intrusive over extrusive: plutonic rocks vary from homogenous grain size either coarse (1-3mm grains Mara) or fine grained (less than 300 m Coronation) to variable grain size within a given rock (Jake-M). Some contain abundant laths of whitish minerals. ChemCam analyses are Si-rich (up to 60% wt.% or more) together with high Al (more than 15%) and high alkali (Na > K) in a range expected for alkali feldspar compositions. The lowest Si content correlates with low Al and high Fe consistent with ferromagnesian composition. The highest Si content (Stark a white vesicular rock) could indicate the presence of quartz. Clasts analyzed in one conglomerate (Link) had a range of compositions dominated by feldspathic material consistent with loose pebbles in the area and igneous porphyroblast. Beyond Anton soil (sol48), Curiosity entered zone II, transitional to a more distal unit with respect to the fan

  11. a Spectroscopy Based P-Chem Lab, Including a Detailed Text and Lab Manual

    NASA Astrophysics Data System (ADS)

    Muenter, John

    2015-06-01

    Rochester's second semester physical chemistry lab course is based on spectroscopy experiments and follows a full semester of quantum mechanics lectures. The laboratory course is fully separate from the traditional physical chemistry course and has its own lectures. The lab course is constructed to achieve three major goals: provide a detailed knowledge of the instrumentation that acquires data, establish a good understanding of how that data is analyzed, and give students a familiarity with spectroscopic techniques and quantum mechanical models. Instrumentation is emphasized by using common components to construct different experiments. Microwave, modulation and detection components are used for both OCS pure rotation and ESR experiments. Optical components, a monochromator, and PMT detectors are used in a HeNe laser induced fluorescence experiment on I2 {(J. Chem. Ed. 73, 576 (1996)) and a photoluminescence experiment on pyrene {(J. Chem. Ed. 73, 580 (1996)). OCS is studied in both the microwave and infrared regions, and the C=S stretching vibration is identified through microwave intensity measurements. Lecture notes and laboratory instructions are combined in an exhaustive text of more than 400 pages, containing 325 figures, 285 equations and numerous MathCad data analysis programs. This text can be downloaded as a 10 Mbyte pdf file at chem.rochester.edu/˜muenter/CHEM232Manual.

  12. ChemSource SourceBook, Version 2.0: Volume 1.

    ERIC Educational Resources Information Center

    Orna, Mary Virginia, Ed.; And Others

    ChemSource is designed as a strategy to help preservice and inservice high school chemistry teachers promote student learning more effectively. Its major premise is that well-designed laboratory investigations are an important avenue for cultivating student interest, engagement, and meaningful learning in chemistry. The SourceBook component of…

  13. The ChemViz Project: Using a Supercomputer To Illustrate Abstract Concepts in Chemistry.

    ERIC Educational Resources Information Center

    Beckwith, E. Kenneth; Nelson, Christopher

    1998-01-01

    Describes the Chemistry Visualization (ChemViz) Project, a Web venture maintained by the University of Illinois National Center for Supercomputing Applications (NCSA) that enables high school students to use computational chemistry as a technique for understanding abstract concepts. Discusses the evolution of computational chemistry and provides a…

  14. Chemistry Provision for Primary Pupils: The Experiences of 10 Years of Bristol ChemLabs Outreach

    ERIC Educational Resources Information Center

    Harrison, Timothy G.; Shallcross, Dudley E.

    2016-01-01

    Bristol ChemLabS, the UK's Centre for Excellence in Teaching and Learning in practical chemistry, delivers numerous outreach activity days per year for thousands of primary school pupils annually. These mainly comprise demonstration assemblies and hands on workshops for pupils in the main. The activities support the UK's Key Stage 2 science…

  15. ChemSource SourceBook, Version 2.0: Volume 2.

    ERIC Educational Resources Information Center

    Orna, Mary Virginia, Ed.; And Others

    ChemSource is designed as a strategy to help preservice and inservice high school chemistry teachers promote student learning more effectively. Its major premise is that well-designed laboratory investigations are an important avenue for cultivating student interest, engagement, and meaningful learning in chemistry. The SourceBook component of…

  16. ChemSource SourceBook, Version 2.0: Volume 3.

    ERIC Educational Resources Information Center

    Orna, Mary Virginia, Ed.; And Others

    ChemSource is designed as a strategy to help preservice and inservice high school chemistry teachers promote student learning more effectively. Its major premise is that well-designed laboratory investigations are an important avenue for cultivating student interest, engagement, and meaningful learning in chemistry. The SourceBook component of…

  17. ChemSource SourceBook, Version 2.0: Volume 4.

    ERIC Educational Resources Information Center

    Orna, Mary Virginia, Ed.; And Others

    ChemSource is designed as a strategy to help preservice and inservice high school chemistry teachers promote student learning more effectively. Its major premise is that well-designed laboratory investigations are an important avenue for cultivating student interest, engagement, and meaningful learning in chemistry. The SourceBook component of…

  18. Industrial capability to chem-mill aluminum alloy 2219 in T-37 and T-87

    NASA Technical Reports Server (NTRS)

    Milewski, C., Jr.; Chen, K. C. S.

    1979-01-01

    Procedures and chemical baths were developed for chem-milling aluminum alloy 2219. Using a series of sample etchings, it was found that good etching results could be obtained by using 'white plastic for porcelain repair (toluol, xylol, and petroleum distillates)' on top of cellosolve acetate as resist coatings and ferric chloride as on etchant.

  19. Introduction to the Spring 2014 ConfChem on the Flipped Classroom

    ERIC Educational Resources Information Center

    Luker, Chris; Muzyka, Jennifer; Belford, Robert

    2015-01-01

    Students' active engagement is one of the most critical challenges to any successful learning environment. The blending of active engagement along with rich, meaningful content is necessary for chemical educators to re-examine the purpose of the chemistry classroom. The Spring 2014 ConfChem conference, Flipped Classroom, was held from May 9 to…

  20. Web search and data mining of natural products and their bioactivities in PubChem

    PubMed Central

    Ming, Hao; Tiejun, Cheng; Yanli, Wang; Stephen, Bryant H.

    2013-01-01

    Natural products, as major resources for drug discovery historically, are gaining more attentions recently due to the advancement in genomic sequencing and other technologies, which makes them attractive and amenable to drug candidate screening. Collecting and mining the bioactivity information of natural products are extremely important for accelerating drug development process by reducing cost. Lately, a number of publicly accessible databases have been established to facilitate the access to the chemical biology data for small molecules including natural products. Thus, it is imperative for scientists in related fields to exploit these resources in order to expedite their researches on natural products as drug leads/candidates for disease treatment. PubChem, as a public database, contains large amounts of natural products associated with bioactivity data. In this review, we introduce the information system provided at PubChem, and systematically describe the applications for a set of PubChem web services for rapid data retrieval, analysis, and downloading of natural products. We hope this work can serve as a starting point for the researchers to perform data mining on natural products using PubChem. PMID:24363665

  1. The Virtual ChemLab Project: A Realistic and Sophisticated Simulation of Inorganic Qualitative Analysis

    ERIC Educational Resources Information Center

    Woodfield, Brian F.; Catlin, Heidi R.; Waddoups, Gregory L.; Moore, Melissa S.; Swan, Richard; Bodily, Greg; Allen, Rob

    2004-01-01

    Virtual ChemLab project is an instructional laboratory involved in providing a practical experience by connecting the theory and laboratory practicals, teaching laboratory techniques and teaching the cognitive processes. This lab provides the students with the freedom to explore, repeat the procedures again, focuses on the underlying principles of…

  2. ConfChem Conference on Flipped Classroom: Using a Blog to Flip a Classroom

    ERIC Educational Resources Information Center

    Haile, January D.

    2015-01-01

    This communication summarizes one of the invited papers to the Flipped Classroom ACS Division of Chemical Education Committee on Computers in Chemical Education online ConfChem held from May 18 to June 24, 2014. Just in Time Teaching is a technique in which students read the material before class and respond to a few questions. In a first-year…

  3. Regional and global crustal context of soil and rock chemistry from ChemCam and APXS at Gale crater

    NASA Astrophysics Data System (ADS)

    Newsom, H. E.; Gordon, S.; Jackson, R.; Agee, C. B.; Wiens, R. C.; Clegg, S. M.; Lanza, N.; Cousin, A.; Gasnault, O.; Meslin, P. Y.; Maurice, S.; Forni, O.; McLennan, S. M.; Mangold, N.; Sautter, V.; Clark, B. C.; Anderson, R. B.; Gellert, R.; Schmidt, M. E.; Ollila, A.; Boynton, W. V.; Martín-Torres, J.; Zorzano, M. P.

    2014-12-01

    The chemistry of rocks and soils analyzed by Curiosity represent a diverse population including mafic and felsic compositions. The data from Gale Crater can be compared with the accumulated data for martian materials from other landing sites, the Gamma Ray Spectrometer (GRS) experiment on the Mars Odyssey Spacecraft, and the data for martian meteorites. Variations in the CaO/Al2O3 ratio in primitive igneous rocks can provide a fundamental signature of crustal formation on Mars. Abundances of other elements like Fe in the surface rocks can reflect later differentiation effects. Comparing the chemistry of Gale samples with other martian data must take into account the different geochemical components in the samples. The most important distinction is between the volatile elements including H, C, Cl, S, and the lithophile elements including Al, Si, Fe, Mn, Ca, Na, Mg, etc. The large enrichments of the volatile elements SO3, Cl, and H2O in the soils may represent contributions from volcanic aerosols or other local sources of volatiles. Alteration and transport of fluid mobile major elements by aqueous or hydrothermal processes could complicate the estimation of crustal abundances of elements such as Ca but early results suggest little or no chemical fractionation attributable to alteration. Other clues to the role of fluids can come from the ChemCam data for the highly fluid mobile elements lithium and manganese. Regional comparisons of chemistry only make sense when considering the absolute abundances and elemental ratios within the different component classes. The use of elemental ratios avoids the problem of the correction required to get volatile-free abundance data for comparison of GRS data with meteorites and landing site rocks measured by the ChemCam Laser Induced Breakdown Spectroscopy (LIBS) experiment and Alpha Particle X-ray Spectrometer (APXS). The huge size of the GRS footprint makes it especially difficult to make the required corrections. Eventually data

  4. Comment on: “Complete resolution of the quantum Zeno paradox for outside observers” [Phys. Lett. A 326 (2004) 32

    NASA Astrophysics Data System (ADS)

    Wallentowitz, S.; Toschek, P. E.

    2006-07-01

    In a Letter by Hotta and Morikawa [M. Hotta, M. Morikawa, Phys. Lett. A 326 (2004) 32 41] the complete resolution of the quantum Zeno paradox has been claimed, invoking non-existence of the effect. It is shown here that the pertinent proof is incorrect, and the claim unfounded. We identify the logical errors made using an illustrative counterexample.

  5. Comments on ''theory of dissipative density-gradient-driven turbulence in the tokamak edge'' (Phys. Fluids 28, 1419 (1985))

    SciTech Connect

    Krommes, J.A.

    1985-11-01

    The author critiques the model of tokamak edge turbulence by P.W. Terry and P.H. Diamond (Phys. Fluids 28, 1419, 1985). The critique includes a discussion of the physical basis, consistency and quantitative accuracy of the Terry-Diamond model. 19 refs. (WRF)

  6. Comment on ``A proposal for in vitro/GFR molecular erythema action spectrum'' [J. Appl. Phys. 104, 034701 (2008)

    NASA Astrophysics Data System (ADS)

    Björn, Lars Olof; de Gruijl, Frank R.; Diffey, Brian; Norval, Mary

    2009-06-01

    The recent article by de Souza, Lorenzini and Rizzatti [J. A. V. de Souza, F. Lorenzini, and M. R. Rizatti, J. Appl. Phys. 104, 034701 (2008)] in this journal needs corrections and clarifications on several points. The model used by them is not suitable for the study of erythema.

  7. Calcium Sulfate Vein Observations at Yellowknife Bay using ChemCam on the Curiosity Rover

    NASA Astrophysics Data System (ADS)

    Clegg, S. M.; Mangold, N.; Nachon, M.; Le Mouelic, S.; Ollila, A.; Vaniman, D. T.; Kah, L. C.; Dromart, G.; Bridges, J.; Rice, M. S.; Wellington, D. F.; Bell, J. F.; Anderson, R. B.; Clark, B. C.; Cousin, A.; Forni, O.; Lasue, J.; Schröder, S.; Meslin, P.; Dyar, M. D.; Blaney, D. L.; Maurice, S.; Wiens, R. C.; Team, M.

    2013-12-01

    The Mars Science Laboratory Curiosity rover completed its traverse from the Bradbury landing site into Yellowknife Bay (YKB) on sol 125, where it spent ~175 sols. The YKB region is characterized as a fluvio-lacustrine depositional environment. The entire Curiosity payload was used to thoroughly investigate parts of YKB from which significant geochemical observations were made, including the identification of anhydrite and hydrated calcium sulfate. The Curiosity ChemCam package consists of a remote Laser-Induced Breakdown Spectrometer (LIBS) and a Remote Micro-Imager (RMI). LIBS is essentially an elemental analysis micro-probe capable of 300 - 550 μm spatial resolution from 1.5 - 7.0 m standoff distance from the Curiosity mast. The RMI records context images that have a resolution of 40 μrad, which corresponds to 120 μm at 3 meters. The ChemCam instrument recorded many calcium rich geochemical features as it descended ~18 m into YKB. Many light-toned veins became apparent with the ChemCam RMI and Mastcam once Curiosity entered YKB. The ChemCam LIBS instrument is uniquely capable of distinctly probing the elemental composition of these vein structures separately from the host rock. LIBS demonstrated that the white vein material was dominated by CaSO4, while the host rock had relatively low SO3 compositions. The ChemCam instrument can also qualitatively detect H, presumably due to H2O, in many samples. While some of these veins contained no H signature beyond the ubiquitous small amount of H on rock surfaces and in soils, some of the veins contained various amounts of H as a function of depth indicating that some of the samples were either bassanite or gypsum. Mastcam spectral hydration surveys detect evidence of hydration that is consistent with (but not a unique indicator of) the presence of gypsum in some, but not all, of the veins. The CheMin X-ray diffraction instrument identified both anhydrite and bassanite in the matrix of a mudstone unit but did not detect

  8. Diagenetic Features Analyzed by ChemCam/Curiosity at Pahrump Hills, Gale Crater, Mars

    NASA Technical Reports Server (NTRS)

    Nachon, M.; Mangold, N.; Cousin, A.; Forni, O.; Anderson, R. B.; Blank, J. G.; Calef, F.; Clegg, S.; Fabre, C.; Fisk, M.; Gasnault, O.; Kah, L. C.; Kronyak, R.; Lasue, J.; Meslin, P.-Y.; Le Mouelic, S.; Maurice, S.; Oehler, D. Z.; Payre, V.; Rapin, W.; Sumner, D.; Stack, K.; Schroeder, S.; Wiens, R. C.

    2015-01-01

    Onboard the Mars Science Laboratory (MSL) Curiosity rover, the ChemCam instrument consists of : (1) a Laser-Induced Breakdown Spectrometer (LIBS) for elemental analysis of targets and (2) a Remote Micro Imager (RMI), which provides imaging context for the LIBS. The LIBS/ChemCam performs analysis typically of spot sizes 350-550 micrometers in diameter, up to 7 meters from the rover. Within Gale crater, Curiosity traveled from Bradbury Landing toward the base of Mount Sharp, reaching Pahrump Hills outcrop circa sol 750. This region, as seen from orbit, represents the first exposures of lower Mount Sharp. In this abstract we focus on two types of features present within the Pahrump Hills outcrop: concretion features and light-toned veins.

  9. QSAR Modeling of Imbalanced High-Throughput Screening Data in PubChem

    PubMed Central

    2015-01-01

    Many of the structures in PubChem are annotated with activities determined in high-throughput screening (HTS) assays. Because of the nature of these assays, the activity data are typically strongly imbalanced, with a small number of active compounds contrasting with a very large number of inactive compounds. We have used several such imbalanced PubChem HTS assays to test and develop strategies to efficiently build robust QSAR models from imbalanced data sets. Different descriptor types [Quantitative Neighborhoods of Atoms (QNA) and “biological” descriptors] were used to generate a variety of QSAR models in the program GUSAR. The models obtained were compared using external test and validation sets. We also report on our efforts to incorporate the most predictive of our models in the publicly available NCI/CADD Group Web services (http://cactus.nci.nih.gov/chemical/apps/cap). PMID:24524735

  10. Managing the computational chemistry big data problem: the ioChem-BD platform.

    PubMed

    Álvarez-Moreno, M; de Graaf, C; López, N; Maseras, F; Poblet, J M; Bo, C

    2015-01-26

    We present the ioChem-BD platform ( www.iochem-bd.org ) as a multiheaded tool aimed to manage large volumes of quantum chemistry results from a diverse group of already common simulation packages. The platform has an extensible structure. The key modules managing the main tasks are to (i) upload of output files from common computational chemistry packages, (ii) extract meaningful data from the results, and (iii) generate output summaries in user-friendly formats. A heavy use of the Chemical Mark-up Language (CML) is made in the intermediate files used by ioChem-BD. From them and using XSL techniques, we manipulate and transform such chemical data sets to fulfill researchers' needs in the form of HTML5 reports, supporting information, and other research media. PMID:25469626

  11. ChemCam for Mars Science Laboratory rover, undergoing pre-flight testing

    SciTech Connect

    2011-10-20

    Los Alamos National Laboratory and partners developed a laser instrument, ChemCam, that will ride on the elevated mast of the Mars Science Laboratory rover Curiosity. The system allows Curiosity to "zap" rocks from a distance, reading their chemical composition through spectroscopic analysis. In this video, laboratory shaker-table testing of the instrument ensures that all of its components are solidly attached and resistant to damage from the rigors of launch, travel and landing.

  12. HIV Structural Database using Chem BLAST for all classes of AIDS inhibitors

    National Institute of Standards and Technology Data Gateway

    SRD 155 HIV Structural Database using Chem BLAST for all classes of AIDS inhibitors (Web, free access)   The HIV structural database (HIVSDB) is a comprehensive collection of the structures of HIV protease, both of unliganded enzyme and of its inhibitor complexes. It contains abstracts and crystallographic data such as inhibitor and protein coordinates for 248 data sets, of which only 141 are from the Protein Data Bank (PDB).

  13. Mixed waste treatment using the ChemChar thermolytic detoxification technique

    SciTech Connect

    Kuchynka, D.

    1995-10-01

    The diversity of mixed waste matrices contained at Department of Energy sites that require treatment preclude a single, universal treatment technology capable of handling sludges, solids, heterogeneous debris, aqueous and organic liquids and soils. This report describes the ChemChar thermolytic detoxification process. The process is a thermal, chemically reductive technology that converts the organic portion of mixed wastes to a synthesis gas, while simultaneously absorbing volatile inorganics on a carbon-based char.

  14. ChemCam for Mars Science Laboratory rover, undergoing pre-flight testing

    ScienceCinema

    None

    2016-07-12

    Los Alamos National Laboratory and partners developed a laser instrument, ChemCam, that will ride on the elevated mast of the Mars Science Laboratory rover Curiosity. The system allows Curiosity to "zap" rocks from a distance, reading their chemical composition through spectroscopic analysis. In this video, laboratory shaker-table testing of the instrument ensures that all of its components are solidly attached and resistant to damage from the rigors of launch, travel and landing.

  15. Optimizing global CO concentrations and emissions based on DART/CAM-CHEM

    NASA Astrophysics Data System (ADS)

    Gaubert, B.; Arellano, A. F.; Barre, J.; Worden, H. M.; Emmons, L. K.; Wiedinmyer, C.; Anderson, J. L.; Deeter, M. N.; Mizzi, A. P.; Edwards, D. P.

    2014-12-01

    Atmospheric Carbon Monoxide (CO) is an important trace gas in tropospheric chemistry through its impact on the oxidizing capacity of the troposphere, as precursor of ozone, and as a good tracer of combustion from both anthropogenic sources and wildfires. We will investigate the potential of the assimilation of TERRA/MOPITT observations to constrain the regional to global CO budget using DART (Data assimilation Research Testbed) together with the global Community Atmospheric Model (CAM-Chem). DART/CAM-Chem is based on an ensemble adjustment Kalman filter (EAKF) framework which facilitates statistical estimation of error correlations between chemical states (CO and related species) and parameters (including sources) in the model using the ensemble statistics derived from dynamical and chemical perturbations in the model. Here, we estimate CO emissions within DART/CAM-Chem using a state augmentation approach where CO emissions are added to the CO state vector being analyzed. We compare these optimized emissions to estimates derived from a traditional Bayesian synthesis inversion using the CO analyses (assimilated CO states) as observational constraints. The spatio-temporal distribution of CO and other chemical species will be compared to profile measurements from aircraft and other satellite instruments (e.g., INTEX-B, ARCTAS).

  16. ChemProt-3.0: a global chemical biology diseases mapping.

    PubMed

    Kringelum, Jens; Kjaerulff, Sonny Kim; Brunak, Søren; Lund, Ole; Oprea, Tudor I; Taboureau, Olivier

    2016-01-01

    ChemProt is a publicly available compilation of chemical-protein-disease annotation resources that enables the study of systems pharmacology for a small molecule across multiple layers of complexity from molecular to clinical levels. In this third version, ChemProt has been updated to more than 1.7 million compounds with 7.8 million bioactivity measurements for 19,504 proteins. Here, we report the implementation of global pharmacological heatmap, supporting a user-friendly navigation of chemogenomics space. This facilitates the visualization and selection of chemicals that share similar structural properties. In addition, the user has the possibility to search by compound, target, pathway, disease and clinical effect. Genetic variations associated to target proteins were integrated, making it possible to plan pharmacogenetic studies and to suggest human response variability to drug. Finally, Quantitative Structure-Activity Relationship models for 850 proteins having sufficient data were implemented, enabling secondary pharmacological profiling predictions from molecular structure. Database URL: http://potentia.cbs.dtu.dk/ChemProt/.

  17. Benchmarking Ligand-Based Virtual High-Throughput Screening with the PubChem Database

    PubMed Central

    Butkiewicz, Mariusz; Lowe, Edward W.; Mueller, Ralf; Mendenhall, Jeffrey L.; Teixeira, Pedro L.; Weaver, C. David; Meiler, Jens

    2013-01-01

    With the rapidly increasing availability of High-Throughput Screening (HTS) data in the public domain, such as the PubChem database, methods for ligand-based computer-aided drug discovery (LB-CADD) have the potential to accelerate and reduce the cost of probe development and drug discovery efforts in academia. We assemble nine data sets from realistic HTS campaigns representing major families of drug target proteins for benchmarking LB-CADD methods. Each data set is public domain through PubChem and carefully collated through confirmation screens validating active compounds. These data sets provide the foundation for benchmarking a new cheminformatics framework BCL::ChemInfo, which is freely available for non-commercial use. Quantitative structure activity relationship (QSAR) models are built using Artificial Neural Networks (ANNs), Support Vector Machines (SVMs), Decision Trees (DTs), and Kohonen networks (KNs). Problem-specific descriptor optimization protocols are assessed including Sequential Feature Forward Selection (SFFS) and various information content measures. Measures of predictive power and confidence are evaluated through cross-validation, and a consensus prediction scheme is tested that combines orthogonal machine learning algorithms into a single predictor. Enrichments ranging from 15 to 101 for a TPR cutoff of 25% are observed. PMID:23299552

  18. CHEM-PATH-TRACKER: An automated tool to analyze chemical motifs in molecular structures.

    PubMed

    Ribeiro, João V; Cerqueira, N M F S A; Fernandes, Pedro A; Ramos, Maria J

    2014-07-01

    In this article, we propose a method for locating functionally relevant chemical motifs in protein structures. The chemical motifs can be a small group of residues or structure protein fragments with highly conserved properties that have important biological functions. However, the detection of chemical motifs is rather difficult because they often consist of a set of amino acid residues separated by long, variable regions, and they only come together to form a functional group when the protein is folded into its three-dimensional structure. Furthermore, the assemblage of these residues is often dependent on non-covalent interactions among the constituent amino acids that are difficult to detect or visualize. To simplify the analysis of these chemical motifs and give access to a generalized use for all users, we developed chem-path-tracker. This software is a VMD plug-in that allows the user to highlight and reveal potential chemical motifs requiring only a few selections. The analysis is based on atoms/residues pair distances applying a modified version of Dijkstra's algorithm, and it makes possible to monitor the distances of a large pathway, even during a molecular dynamics simulation. This tool turned out to be very useful, fast, and user-friendly in the performed tests. The chem-path-tracker package is distributed as an independent platform and can be found at http://www.fc.up.pt/PortoBioComp/database/doku.php?id=chem-path-tracker. PMID:24775806

  19. ChemMine tools: an online service for analyzing and clustering small molecules

    PubMed Central

    Backman, Tyler W. H.; Cao, Yiqun; Girke, Thomas

    2011-01-01

    ChemMine Tools is an online service for small molecule data analysis. It provides a web interface to a set of cheminformatics and data mining tools that are useful for various analysis routines performed in chemical genomics and drug discovery. The service also offers programmable access options via the R library ChemmineR. The primary functionalities of ChemMine Tools fall into five major application areas: data visualization, structure comparisons, similarity searching, compound clustering and prediction of chemical properties. First, users can upload compound data sets to the online Compound Workbench. Numerous utilities are provided for compound viewing, structure drawing and format interconversion. Second, pairwise structural similarities among compounds can be quantified. Third, interfaces to ultra-fast structure similarity search algorithms are available to efficiently mine the chemical space in the public domain. These include fingerprint and embedding/indexing algorithms. Fourth, the service includes a Clustering Toolbox that integrates cheminformatic algorithms with data mining utilities to enable systematic structure and activity based analyses of custom compound sets. Fifth, physicochemical property descriptors of custom compound sets can be calculated. These descriptors are important for assessing the bioactivity profile of compounds in silico and quantitative structure—activity relationship (QSAR) analyses. ChemMine Tools is available at: http://chemmine.ucr.edu. PMID:21576229

  20. A CNES remote operations center for the MSL ChemCam instrument

    SciTech Connect

    Wiens, Roger C; Lafaille, Vivian; Lorgny, Eric; Baroukh, Julien; Gaboriaud, Alain; Saccoccio, Muriel; Perez, Rene; Gasnault, Olivier

    2010-01-01

    For the first time, a CNES remote operations center in Toulouse will be involved in the tactical operations of a Martian rover in order to operate the ChemCam science instrument in the framework of the NASA MSL (Mars Science Laboratory) mission in 2012. CNES/CESR and LANL have developed and delivered to JPL the ChemCam (Chemistry Camera) instrument located on the top of mast and in the body of the rover. This instrument incorporates a Laser-Induced Breakdown Spectrometer (LIBS) and a Remote Micro-Imager (RMI) for determining elemental compositions of rock targets or soil samples at remote distances from the rover (2-7 m). An agreement has been achieved for operating ChemCam, alternatively, from Toulouse (FR) and Los Alamos (NM, USA), through the JPL ground data system in Pasadena (CA, USA) for a complete Martian year (2 years on Earth). After a brief overview of the MSL mission, this paper presents the instrument, the mission operational system and JPL organization requirements for the scientific investigators (PI and Co-Is). This paper emphasizes innovations applied on the ground segment components and on the operational approach to satisfy the requirements and constraints due to these shared and distributed operations over the world.

  1. Benchmarking ligand-based virtual High-Throughput Screening with the PubChem database.

    PubMed

    Butkiewicz, Mariusz; Lowe, Edward W; Mueller, Ralf; Mendenhall, Jeffrey L; Teixeira, Pedro L; Weaver, C David; Meiler, Jens

    2013-01-01

    With the rapidly increasing availability of High-Throughput Screening (HTS) data in the public domain, such as the PubChem database, methods for ligand-based computer-aided drug discovery (LB-CADD) have the potential to accelerate and reduce the cost of probe development and drug discovery efforts in academia. We assemble nine data sets from realistic HTS campaigns representing major families of drug target proteins for benchmarking LB-CADD methods. Each data set is public domain through PubChem and carefully collated through confirmation screens validating active compounds. These data sets provide the foundation for benchmarking a new cheminformatics framework BCL::ChemInfo, which is freely available for non-commercial use. Quantitative structure activity relationship (QSAR) models are built using Artificial Neural Networks (ANNs), Support Vector Machines (SVMs), Decision Trees (DTs), and Kohonen networks (KNs). Problem-specific descriptor optimization protocols are assessed including Sequential Feature Forward Selection (SFFS) and various information content measures. Measures of predictive power and confidence are evaluated through cross-validation, and a consensus prediction scheme is tested that combines orthogonal machine learning algorithms into a single predictor. Enrichments ranging from 15 to 101 for a TPR cutoff of 25% are observed. PMID:23299552

  2. Corrigendum to “Robust limits on Lorentz violation from gamma-ray bursts” [Astropart. Phys. 25 (2006) 402

    NASA Astrophysics Data System (ADS)

    Ellis, John; Mavromatos, N. E.; Nanopoulos, D. V.; Sakharov, A. S.; Sarkisyan, E. K. G.

    2008-03-01

    We correct the fitting formula used [J.R. Ellis, N.E. Mavromatos, D.V. Nanopoulos, A.S. Sakharov, E.K.G. Sarkisyan, Astropart. Phys. 25 (2006) 402. Available from: arxiv:] to obtain a robust limit on a violation of Lorentz invariance that depends linearly on the photon energy. The correction leads to a slight increase of the limit on the scale of the violation, to M > 1.4 ×1016GeV .

  3. Comment on 'Power loss in open cavity diodes and a modified Child-Langmuir law' [Phys. Plasmas 12, 093102 (2005)

    SciTech Connect

    Swanekamp, S. B.; Ottinger, P. F.

    2007-09-15

    In this Comment, it is shown that no modification of the Child-Langmuir law [Phys. Rev.32, 492 (1911); Phys. Rev. 2, 450 (1913)] is necessary to treat the space-charge-limited flow from a diode with an open boundary as reported in Phys. Plasmas 12, 093102 (2005). The open boundary condition in their simulations can be represented by a voltage source and a resistor whose value is the vacuum-wave impedance of the opening. The diode can be represented as a variable resistor whose value depends on the voltage drop across the diode (as measured by the line integral of E across the diode gap). This is a simple voltage-divider circuit whose analysis shows that the real diode voltage drops as the vacuum-wave impedance increases. Furthermore, it is shown that in equilibrium, the voltage drop between the anode and cathode is independent of the path chosen for the line integral of the electric field so that E=-{nabla}{phi} is valid. In this case, the equations of electrostatics are applicable. This clearly demonstrates that the electric field is electrostatic and static fields DO NOT RADIATE. It is shown that the diode voltage drops as the vacuum wave impedance increases and the current drops according to the Child-Langmuir law. Therefore, the observed drop in circuit current can be explained by a real drop in voltage across the diode and not an effective drop as claimed by the authors.

  4. ODM2 (Observation Data Model): The EarthChem Use Case

    NASA Astrophysics Data System (ADS)

    Lehnert, Kerstin; Song, Lulin; Hsu, Leslie; Horsburgh, Jeffrey S.; Aufdenkampe, Anthony K.; Mayorga, Emilio; Tarboton, David; Zaslavsky, Ilya

    2014-05-01

    PetDB is an online data system that was created in the late 1990's to serve online a synthesis of published geochemical and petrological data of igneous and metamorphic rocks. PetDB has today reached a volume of 2.5 million analytical values for nearly 70,000 rock samples. PetDB's data model (Lehnert et al., G-Cubed 2000) was designed to store sample-based observational data generated by the analysis of rocks, together with a wide range of metadata documenting provenance of the samples, analytical procedures, data quality, and data source. Attempts to store additional types of geochemical data such as time-series data of seafloor hydrothermal springs and volcanic gases, depth-series data for marine sediments and soils, and mineral or mineral inclusion data revealed the limitations of the schema: the inability to properly record sample hierarchies (for example, a garnet that is included in a diamond that is included in a xenolith that is included in a kimberlite rock sample), inability to properly store time-series data, inability to accommodate classification schemes other than rock lithologies, deficiencies of identifying and documenting datasets that are not part of publications. In order to overcome these deficiencies, PetDB has been developing a new data schema using the ODM2 information model (ODM=Observation Data Model). The development of ODM2 is a collaborative project that leverages the experience of several existing information representations, including PetDB and EarthChem, and the CUAHSI HIS Observations Data Model (ODM), as well as the general specification for encoding observational data called Observations and Measurements (O&M) to develop a uniform information model that seamlessly manages spatially discrete, feature-based earth observations from environmental samples and sample fractions as well as in-situ sensors, and to test its initial implementation in a variety of user scenarios. The O&M model, adopted as an international standard by the Open

  5. Freezing and melting equations for the n-6 Lennard-Jones systems

    NASA Astrophysics Data System (ADS)

    Khrapak, Sergey A.; Ning, Ning

    2016-05-01

    We generalize previous approach of Khrapak and Morfill [J. Chem. Phys. 134, 094108 (2011)] to construct simple and sufficiently accurate freezing and melting equations for the conventional Lennard-Jones (LJ) system to n-6 LJ systems, using the accurate results for the triple points of these systems published by Sousa et al. [J. Chem. Phys. 136, 174502 (2012)].

  6. Correction: Dye adsorption mechanisms in TiO2 films, and their effects on the photodynamic and photovoltaic properties in dye-sensitized solar cells.

    PubMed

    Hwang, Kyung-Jun; Shim, Wang-Geun; Kim, Dajung; An, Jongdeok; Im, Chan; Kim, Youngjin; Kim, Gunwoo; Choi, Chulmin; Kang, Sang Ook; Cho, Dae Won

    2016-02-21

    Correction for 'Dye adsorption mechanisms in TiO2 films, and their effects on the photodynamic and photovoltaic properties in dye-sensitized solar cells' by Kyung-Jun Hwang et al., Phys. Chem. Chem. Phys., 2015, 17, 21974-21981.

  7. Retraction: Atomic-scale simulation to study the dynamical properties and local structure of Cu-Zr and Ni-Zr metallic glass-forming alloys.

    PubMed

    Yang, M H; Li, Y; Li, J H; Liu, B X

    2016-07-20

    Retraction of 'Atomic-scale simulation to study the dynamical properties and local structure of Cu-Zr and Ni-Zr metallic glass-forming alloys' by M. H. Yang et al., Phys. Chem. Chem. Phys., 2016, 18, 7169-7183.

  8. Revealing electronic structure changes in Chevrel phase cathodes upon Mg insertion using X-ray absorption spectroscopy.

    PubMed

    Wan, Liwen F; Wright, Joshua; Perdue, Brian R; Fister, Timothy T; Kim, Soojeong; Apblett, Christopher A; Prendergast, David

    2016-06-29

    Following previous work predicting the electronic response of the Chevrel phase Mo6S8 upon Mg insertion (Thöle et al., Phys. Chem. Chem. Phys., 2015, 17, 22548), we provide the experimental proof, evident in X-ray absorption spectroscopy, to illustrate the charge compensation mechanism of the Chevrel phase compound during Mg insertion and de-insertion processes. PMID:27314253

  9. Correction: Towards the rationalization of catalytic activity values by means of local hyper-softness on the catalytic site: a criticism about the use of net electric charges.

    PubMed

    Martínez-Araya, Jorge Ignacio; Grand, André; Glossman-Mitnik, Daniel

    2016-01-28

    Correction for 'Towards the rationalization of catalytic activity values by means of local hyper-softness on the catalytic site: a criticism about the use of net electric charges' by Jorge Ignacio Martínez-Araya et al., Phys. Chem. Chem. Phys., 2015, DOI: 10.1039/c5cp03822g.

  10. Correction: Towards the rationalization of catalytic activity values by means of local hyper-softness on the catalytic site: a criticism about the use of net electric charges.

    PubMed

    Martínez-Araya, Jorge Ignacio; Grand, André; Glossman-Mitnik, Daniel

    2016-01-28

    Correction for 'Towards the rationalization of catalytic activity values by means of local hyper-softness on the catalytic site: a criticism about the use of net electric charges' by Jorge Ignacio Martínez-Araya et al., Phys. Chem. Chem. Phys., 2015, DOI: 10.1039/c5cp03822g. PMID:26524565

  11. Correction: Large-size nanosheets of 9,10-bis(phenylethynyl)anthracene with high photoresponse and light emission anisotropy.

    PubMed

    Wang, Juan-Ye; Peng, Hong-Dan; Yang, Jia-Mei; Yan, Jing-Hui; Pan, Ge-Bo

    2016-04-28

    Correction for 'Large-size nanosheets of 9,10-bis(phenylethynyl)anthracene with high photoresponse and light emission anisotropy' by Juan-Ye Wang et al., Phys. Chem. Chem. Phys., 2016, DOI: 10.1039/c5cp05507e. PMID:27057919

  12. Impact of improved soil climatology and intialization on WRF-chem dust simulations over West Asia

    NASA Astrophysics Data System (ADS)

    Omid Nabavi, Seyed; Haimberger, Leopold; Samimi, Cyrus

    2016-04-01

    Meteorological forecast models such as WRF-chem are designed to forecast not only standard atmospheric parameters but also aerosol, particularly mineral dust concentrations. It has therefore become an important tool for the prediction of dust storms in West Asia where dust storms have the considerable impact on living conditions. However, verification of forecasts against satellite data indicates only moderate skill in prediction of such events. Earlier studies have already indicated that the erosion factor, land use classification, soil moisture, and temperature initializations play a critical role in the accuracy of WRF-chem dust simulations. In the standard setting the erosion factor and land use classification are based on topographic variations and post-processed images of the advanced very high-resolution radiometer (AVHRR) during the period April 1992-March 1993. Furthermore, WRF-chem is normally initialized by the soil moisture and temperature of Final Analysis (FNL) model on 1.0x1.0 degree grids. In this study, we have changed boundary initial conditions so that they better represent current changing environmental conditions. To do so, land use (only bare soil class) and the erosion factor were both modified using information from MODIS deep blue AOD (Aerosol Optical Depth). In this method, bare soils are where the relative frequency of dust occurrence (deep blue AOD > 0.5) is more than one-third of a given month. Subsequently, the erosion factor, limited within the bare soil class, is determined by the monthly frequency of dust occurrence ranging from 0.3 to 1. It is worth to mention, that 50 percent of calculated erosion factor is afterward assigned to sand class while silt and clay classes each gain 25 percent of it. Soil moisture and temperature from the Global Land Data Assimilation System (GLDAS) were utilized to provide these initializations in higher resolution of 0.25 degree than in the standard setting. Modified and control simulations were

  13. ALS Association

    MedlinePlus

    ... toward a world without ALS! Walk to Defeat ALS® Walk to Defeat ALS® draws people of all ... We need your help. I Will Advocate National ALS Registry The National ALS Registry is a congressionally ...

  14. A Comparison of CHEM Study Classes and Traditional Curriculum Classes with Respect to Achievement and Attitudinal Measures. Research Paper No. 4.

    ERIC Educational Resources Information Center

    Lawrenz, Frances; Gullickson, Arlen

    A comparison of CHEM Study and traditional chemistry classes showed no difference in student achievement in chemistry. The curricula did not have a differential effect on high vs. low ability groups. However, a difference in student attitude toward CHEM study and the traditional text, "Modern Chemistry," was observed. The students found CHEM study…

  15. Experimental determination of the oxygen K-shell fluorescence yield using thin SiO2 and Al2O3 foils

    NASA Astrophysics Data System (ADS)

    Hönicke, P.; Kolbe, M.; Krumrey, M.; Unterumsberger, R.; Beckhoff, B.

    2016-10-01

    In this work, the K-shell fluorescence yield for oxygen ωO,K-shell is determined experimentally, employing the radiometrically calibrated X-ray fluorescence instrumentation of the Physikalisch-Technische Bundesanstalt (PTB), Germany's National Metrology Institute. Four free-standing thin foils with two different thicknesses of both SiO2 and Al2O3 were used in order to derive an experimental value for this atomic fundamental parameter. Multiple excitation photon energies were applied to record fluorescence spectra of all four samples. The resulting value (ωO,K-shell = 0.00688 ± 0.00036) is almost 20 % higher than the commonly used value from the Krause tables [M. Krause, Atomic Radiative and Radiationless Yields for K and L shells, J. Phys. Chem. Ref. Data 8(2), 307-327 (1979)]. In addition, the achieved total uncertainty budget for the new experimental value is reduced significantly in comparison to available literature data. For validation purposes, thin SiO2 layers on Si samples were used. Here, the layer thicknesses derived from X-ray reflectometry are well in line with our X-ray fluorescence quantification results based on the new experimental value for the O K-shell fluorescence yield.

  16. Chemical Composition and Texture of Cooperstown Outcrops in Gale Crater as seen by ChemCam on Curiosity

    NASA Astrophysics Data System (ADS)

    Le Deit, L.; Mangold, N.; Nachon, M.; Sautter, V.; Schröder, S.; Fabre, C.; Maurice, S.; Wiens, R.; Anderson, R. B.; Forni, O.; Gasnault, O.; Jackson, R.; Le Mouélic, S.; Léwin, E.; Meslin, P.-Y.; Rapin, W.

    2014-07-01

    We analyzed Cooperstown outcrops (second waypoint) using ChemCam LIBS and RMI data. They present basaltic-like compositions with significant hydration and distinct composition from the fluvio-lacustrine sediments encountered at Yellowknife Bay.

  17. Reply to 'Comment on 'All quantum observables in a hidden-variable model must commute simultaneously'' [Phys. Rev. A 73, 066101 (2006)

    SciTech Connect

    Malley, J. D.; Fine, A.

    2006-06-15

    Nagata [Phys. Rev. A 73, 066101 (2006)] questions whether a general no-go theorem of Malley [Phys. Rev. A 69, 022118 (2004)] applies to local hidden variables and outlines a 'counterexample.' In fact this is not a counterexample at all, but in seeing why it fails we clarify the significance of Malley's result and its relation to other no-go theorems.

  18. Response to Comment on '#28;Twin Symmetry Texture of Energetically Condensed 2 Niobium Thin Films on Sapphire Substrate' #29; [J. Appl. Phys. 110, 033523(2011)

    SciTech Connect

    Xin Zhao, Charles Reece, Phillips Larry, Mahadevan Krishnan, Kang Seo

    2012-07-01

    Welander commented that in our article [J. Appl. Phys. 110, 033523(2011)] , Zhao et al claim to have found a new three-dimensional (3D) relationship for niobium-on-sapphire epitaxy”. Welander might have misunderstood the purpose of our article, which was to show that energetic condensation of Nb on sapphire drives crystal growth that is quite distinct from the type of epitaxy encountered in lower energy deposition. Welander is correct about the misidentified crystal-directions in the top-view sapphire lattice (Fig.4[ref.1]). He is also correct about the misorientation of the pole figures in Fig4[ref.1]. In Fig.1 of this response, we have corrected these errors. Perhaps because of these errors, Welander misconstrued our discussion of the Nb crystal growth as claiming a new 3D registry. That was not our intention. Rather, we wished to highlight the role of energetic condensation that drives low-defect crystal growth by a combination of non-equilibrium sub-plantation that disturbs the substrate lattice and thermal annealing that annihilates defects and promotes large-grain crystal growth.

  19. In situ calibration using univariate analyses based on the onboard ChemCam targets: first prediction of Martian rock and soil compositions

    NASA Astrophysics Data System (ADS)

    Fabre, C.; Cousin, A.; Wiens, R. C.; Ollila, A.; Gasnault, O.; Maurice, S.; Sautter, V.; Forni, O.; Lasue, J.; Tokar, R.; Vaniman, D.; Melikechi, N.

    2014-09-01

    Curiosity rover landed on August 6th, 2012 in Gale Crater, Mars and it possesses unique analytical capabilities to investigate the chemistry and mineralogy of the Martian soil. In particular, the LIBS technique is being used for the first time on another planet with the ChemCam instrument, and more than 75,000 spectra have been returned in the first year on Mars. Curiosity carries body-mounted calibration targets specially designed for the ChemCam instrument, some of which are homgeneous glasses and others that are fine-grained glass-ceramics. We present direct calibrations, using these onboard standards to infer elements and element ratios by ratioing relative peak areas. As the laser spot size is around 300 μm, the LIBS technique provides measurements of the silicate glass compositions representing homogeneous material and measurements of the ceramic targets that are comparable to fine-grained rock or soil. The laser energy and the auto-focus are controlled for all sequences used for calibration. The univariate calibration curves present relatively to very good correlation coefficients with low RSDs for major and ratio calibrations. Trace element calibration curves (Li, Sr, and Mn), down to several ppm, can be used as a rapid tool to draw attention to remarkable rocks and soils along the traverse. First comparisons to alpha-particle X-ray spectroscopy (APXS) data, on selected targets, show good agreement for most elements and for Mg# and Al/Si estimates. SiO2 estimates using univariate cannot be yet used. Na2O and K2O estimates are relevant for high alkali contents, but probably under estimated due to the CCCT initial compositions. Very good results for CaO and Al2O3 estimates and satisfactory results for FeO are obtained.

  20. Regional Modeling of Dust Mass Balance and Radiative Forcing over East Asia using WRF-Chem

    SciTech Connect

    Chen, Siyu; Zhao, Chun; Qian, Yun; Leung, Lai-Yung R.; Huang, J.; Huang, Zhongwei; Bi, Jianrong; Zhang, Wu; Shi, Jinsen; Yang, Lei; Li, Deshuai; Li, Jinxin

    2014-12-01

    The Weather Research and Forecasting model with Chemistry (WRF-Chem) is used to investigate the seasonal and annual variations of mineral dust over East Asia during 2007-2011, with a focus on the dust mass balance and radiative forcing. A variety of measurements from in-stu and satellite observations have been used to evaluate simulation results. Generally, WRF-Chem reproduces not only the column variability but also the vertical profile and size distribution of mineral dust over and near the dust source regions of East Asia. We investigate the dust lifecycle and the factors that control the seasonal and spatial variations of dust mass balance and radiative forcing over the seven sub-regions of East Asia, i.e. source regions, the Tibetan Plateau, Northern China, Southern China, the ocean outflow region, and Korea-Japan regions. Results show that, over the source regions, transport and dry deposition are the two dominant sinks. Transport contributes to ~30% of the dust sink over the source regions. Dust results in a surface cooling of up to -14 and -10 W m-2, atmospheric warming of up to 20 and 15 W m-2, and TOA cooling of -5 and -8 W m-2 over the two major dust source regions of East Asia, respectively. Over the Tibetan Plateau, transport is the dominant source with a peak in summer. Over identified outflow regions, maximum dust mass loading in spring is contributed by the transport. Dry and wet depositions are the comparably dominant sinks, but wet deposition is larger than dry deposition over the Korea-Japan region, particularly in spring (70% versus 30%). The WRF-Chem simulations can generally capture the measured features of dust aerosols and its radaitve properties and dust mass balance over East Asia, which provides confidence for use in further investigation of dust impact on climate over East Asia.

  1. Evaluating WRF-Chem aerosol indirect effects in Southeast Pacific marine stratocumulus during VOCALS-REx

    SciTech Connect

    Saide P. E.; Springston S.; Spak, S. N.; Carmichael, G. R.; Mena-Carrasco, M. A.; Yang, Q.; Howell, S.; Leon, D. C.; Snider, J. R.; Bandy, A. R.; Collett, J. L.; Benedict, K. B.; de Szoeke, S. P.; Hawkins, L. N.; Allen, G.; Crawford, I.; Crosier, J.

    2012-03-29

    We evaluate a regional-scale simulation with the WRF-Chem model for the VAMOS (Variability of the American Monsoon Systems) Ocean-Cloud-Atmosphere-Land Study Regional Experiment (VOCALS-REx), which sampled the Southeast Pacific's persistent stratocumulus deck. Evaluation of VOCALS-REx ship-based and three aircraft observations focuses on analyzing how aerosol loading affects marine boundary layer (MBL) dynamics and cloud microphysics. We compare local time series and campaign-averaged longitudinal gradients, and highlight differences in model simulations with (W) and without (NW) wet deposition processes. The higher aerosol loadings in the NW case produce considerable changes in MBL dynamics and cloud microphysics, in accordance with the established conceptual model of aerosol indirect effects. These include increase in cloud albedo, increase in MBL and cloud heights, drizzle suppression, increase in liquid water content, and increase in cloud lifetime. Moreover, better statistical representation of aerosol mass and number concentration improves model fidelity in reproducing observed spatial and temporal variability in cloud properties, including top and base height, droplet concentration, water content, rain rate, optical depth (COD) and liquid water path (LWP). Together, these help to quantify confidence in WRF-Chem's modeled aerosol-cloud interactions, especially in the activation parameterization, while identifying structural and parametric uncertainties including: irreversibility in rain wet removal; overestimation of marine DMS and sea salt emissions, and accelerated aqueous sulfate conversion. Our findings suggest that WRF-Chem simulates marine cloud-aerosol interactions at a level sufficient for applications in forecasting weather and air quality and studying aerosol climate forcing, and may do so with the reliability required for policy analysis.

  2. Evaluating WRF-Chem aerosol indirect effects in Southeast Pacific marine stratocumulus during VOCALS-REx

    SciTech Connect

    Saide, Pablo; Spak, S. N.; Carmichael, Gregory; Mena-Carrasco, M. A.; Yang, Qing; Howell, S. G.; Leon, Dolislager; Snider, Jefferson R.; Bandy, Alan R.; Collett, Jeffrey L.; Benedict, K. B.; de Szoeke, S.; Hawkins, Lisa; Allen, Grant; Crawford, I.; Crosier, J.; Springston, S. R.

    2012-03-30

    We evaluate a regional-scale simulation with the WRF-Chem model for the VAMOS (Variability of the American Monsoon Systems) Ocean-Cloud-Atmosphere-Land Study Regional Experiment (VOCALS-REx), which sampled the Southeast Pacific's persistent stratocumulus deck. Evaluation of VOCALS-REx ship-based and aircraft observations focuses on analyzing how aerosol loading affects marine boundary layer (MBL) dynamics and cloud microphysics. We compare local time series and campaign averaged longitudinal gradients, and highlight differences in model simulations with (W) and without wet (NW) deposition processes. The higher aerosol loadings in the NW case produce considerable changes in MBL dynamics and cloud microphysics, in accordance with the established conceptual model of aerosol indirect effects. These include increase in cloud albedo, increase in MBL and cloud heights, drizzle suppression, increase in liquid water content, and increase in cloud lifetime. Moreover, better statistical representation of aerosol mass and number concentration improves model fidelity in reproducing observed spatial and temporal variability in cloud properties, including top and base height, droplet concentration, water content, rain rate, optical depth (COD) and liquid water path (LWP). Together, these help to quantify confidence in WRF-Chem's modeled aerosol-cloud interactions, while identifying structural and parametric uncertainties including: irreversibility in rain wet removal; overestimation of marine DMS and sea salt emissions and accelerated aqueous sulfate conversion. Our findings suggest that WRF-Chem simulates marine cloud-aerosol interactions at a level sufficient for applications in forecasting weather and air quality and studying aerosol climate forcing, including the reliability required for policy analysis and geo-engineering applications.

  3. Sensitivity of Urbanization Impact over China by Using WRF/Chem

    NASA Astrophysics Data System (ADS)

    Yu, M.; Carmichael, G.

    2012-12-01

    Urbanization in China is an inevitable process coming along with economic development and population boost, which brings two impacts on air quality modeling. One is land-cover change and the other one is the additional stream of anthropogenic heat. In this study, we employed Weather Research Forecasting -Chemistry (WRF-Chem) to evaluate the sensitivity of meteorology and ozone concentrations in response to urbanization, by two cases, Jing-Jin-Ji (JJJ, indicating Beijing-Tianjin-Hebei) and Yangtze River Delta (YRD) areas. The first impact was achieved by updating the default land-cover data in WRF/Chem. Preliminary results showed an increase in 2-m temperature and PBL heights, and a decrease in wind-speed and dew points. For ozone concentrations, after updating land-cover data there was a corresponding rise in the surface level. The maximum increase was as much as 20 ppb for JJJ and 14 ppb for YRD area. The second impact was evaluated by adding anthropogenic heat stream into simulations. This heat stream was developed by considering both urban expansion and peak value at city centers. Test results showed a comparative 2-m temperature increase when compared to the first impact. While for PBL heights and dew points, the difference is negligible. Ozone concentrations within surface layer were also enhanced. The maximum increase was 7 ppb for JJJ area. Taking urbanization into consideration is a significant improvement for air quality modeling over China. After including both 1st and 2nd impact into WRF/Chem, the mean error was reduced by 35.6% for urban locations. One of our ongoing studies is focusing on further improvement of updating more recent land-cover data and anthropogenic heat. Ozone difference after including 1st impact Temporal plots for PKU(urban location)

  4. Toward Regional Fossil Fuel CO2 Emissions Verification Using WRF-CHEM

    NASA Astrophysics Data System (ADS)

    Delle Monache, L.; Kosoviæ, B.; Cameron-Smith, P.; Bergmann, D.; Grant, K.; Guilderson, T.

    2008-12-01

    As efforts to reduce emissions of green house gases take shape it is becoming obvious that an essential component of a viable solution will involve emission verification. While detailed inventories of green house gas sources will represent important component of the solution additional verification methodologies will be necessary to reduce uncertainties in emission estimates especially for distributed sources and CO2 offsets. We developed tools for solving inverse dispersion problem for distributed emissions of green house gases. For that purpose we combine probabilistic inverse methodology based on Bayesian inversion with stochastic sampling and weather forecasting and air quality model WRF-CHEM. We demonstrate estimation of CO2 emissions associated with fossil fuel burning in California over two one-week periods in 2006. We use WRF- CHEM in tracer simulation mode to solve forward dispersion problem for emissions over eleven air basins. We first use direct inversion approach to determine optimal location for a limited number of CO2 - C14 isotope sensors. We then use Bayesian inference with stochastic sampling to determine probability distributions for emissions from California air basins. Moreover, we vary the number of sensors and frequency of measurements to study their effect on the accuracy and uncertainty level of the emission estimation. Finally, to take into account uncertainties associated with forward modeling, we combine Bayesian inference and stochastic sampling with ensemble modeling. The ensemble is created by running WRF-CHEM with different initial and boundary conditions as well as different boundary layer and surface model options. This work performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory (LLNL) under Contract DE-AC52-07NA27344 (LLNL-ABS-406901-DRAFT). The project 07-ERD- 064 was funded by the Laboratory Directed Research and Development Program at LLNL.

  5. Igneous mineralogy at Bradbury Rise: The first ChemCam campaign at Gale crater

    NASA Astrophysics Data System (ADS)

    Sautter, V.; Fabre, C.; Forni, O.; Toplis, M. J.; Cousin, A.; Ollila, A. M.; Meslin, P. Y.; Maurice, S.; Wiens, R. C.; Baratoux, D.; Mangold, N.; Le Mouélic, S.; Gasnault, O.; Berger, G.; Lasue, J.; Anderson, R. A.; Lewin, E.; Schmidt, M.; Dyar, D.; Ehlmann, B. L.; Bridges, J.; Clark, B.; Pinet, P.

    2014-01-01

    and compositional analyses using Chemistry Camera (ChemCam) remote microimager and laser-induced breakdown spectroscopy (LIBS) have been performed on five float rocks and coarse gravels along the first 100 m of the Curiosity traverse at Bradbury Rise. ChemCam, the first LIBS instrument sent to another planet, offers the opportunity to assess mineralogic diversity at grain-size scales (~ 100 µm) and, from this, lithologic diversity. Depth profiling indicates that targets are relatively free of surface coatings. One type of igneous rock is volcanic and includes both aphanitic (Coronation) and porphyritic (Mara) samples. The porphyritic sample shows dark grains that are likely pyroxene megacrysts in a fine-grained mesostasis containing andesine needles. Both types have magnesium-poor basaltic compositions and in this respect are similar to the evolved Jake Matijevic rock analyzed further along the Curiosity traverse both with Alpha-Particle X-ray Spectrometer and ChemCam instruments. The second rock type encountered is a coarse-grained intrusive rock (Thor Lake) showing equigranular texture with millimeter size crystals of feldspars and Fe-Ti oxides. Such a rock is not unique at Gale as the surrounding coarse gravels (such as Beaulieu) and the conglomerate Link are dominated by feldspathic (andesine-bytownite) clasts. Finally, alkali feldspar compositions associated with a silica polymorph have been analyzed in fractured filling material of Preble rock and in Stark, a putative pumice or an impact melt. These observations document magmatic diversity at Gale and describe the first fragments of feldspar-rich lithologies (possibly an anorthosite) that may be ancient crust transported from the crater rim and now forming float rocks, coarse gravel, or conglomerate clasts.

  6. New Development of the Online Integrated Climate-Chemistry model framwork (RegCM-CHEM4)

    NASA Astrophysics Data System (ADS)

    Zakey, A. S.; Shalaby, A. K.; Solmon, F.; Giorgi, F.; Tawfik, A. B.; Steiner, A. L.; Baklanov, A.

    2012-04-01

    The RegCM-CHEM4 is a new online integrated climate-chemistry model based on the regional climate model (RegCM4). The RegCM4 developed at the Abdus Salam International Centre for Theoretical Physics (ICTP), is a hydrostatic, sigma coordinate model. Tropospheric gas-phase chemistry is integrated into the climate model using the condensed version of the Carbon Bond Mechanism CBM-Z with lumped species that represent broad categories of organics based on carbon bond structure. The computationally rapid radical balance method RBM is coupled as a chemical solver to the gas-phase mechanism. Photolysis rates are determined as a function of meteorological and chemical inputs and interpolated from an array of pre-determined values based on the Tropospheric Ultraviolet-Visible Model (TUV) with cloud cover corrections. Cloud optical depths and cloud altitudes from RegCM-CHEM4 are used in the photolysis calculations, thereby directly coupling the photolysis rates and chemical reactions to meteorological conditions at each model time step. In this study, we evaluate the model over Europe for two different time scales: (1) an event-based analysis of the ozone episode associated with the heat wave of August 2003 and (2) a climatological analysis of a six-year simulation (2000-2005). For the episode analysis, model simulations show a good agreement with the European Monitoring and Evaluation Program (EMEP) observations of hourly ozone over different regions in Europe and capture ozone concentrations during and after the summer 2003 heat wave event. Analysis of the full six years of simulation indicates that the coupled chemistry-climate model can reproduce the seasonal cycle of ozone, with an overestimation of ozone in the non-event years of 5-15 ppb depending on the geographic region. Overall, the ozone and ozone precursor evaluation shows the feasibility of using RegCM-CHEM4 for decadal-length simulations of chemistry-climate interactions.

  7. Incorporation of a Chemical Equilibrium Equation of State into LOCI-Chem

    NASA Technical Reports Server (NTRS)

    Cox, Carey F.

    2005-01-01

    Renewed interest in development of advanced high-speed transport, reentry vehicles and propulsion systems has led to a resurgence of research into high speed aerodynamics. As this flow regime is typically dominated by hot reacting gaseous flow, efficient models for the characteristic chemical activity are necessary for accurate and cost effective analysis and design of aerodynamic vehicles that transit this regime. The LOCI-Chem code recently developed by Ed Luke at Mississippi State University for NASA/MSFC and used by NASA/MSFC and SSC represents an important step in providing an accurate, efficient computational tool for the simulation of reacting flows through the use of finite-rate kinetics [3]. Finite rate chemistry however, requires the solution of an additional N-1 species mass conservation equations with source terms involving reaction kinetics that are not fully understood. In the equilibrium limit, where the reaction rates approach infinity, these equations become very stiff. Through the use of the assumption of local chemical equilibrium the set of governing equations is reduced back to the usual gas dynamic equations, and thus requires less computation, while still allowing for the inclusion of reacting flow phenomenology. The incorporation of a chemical equilibrium equation of state module into the LOCI-Chem code was the primary objective of the current research. The major goals of the project were: (1) the development of a chemical equilibrium composition solver, and (2) the incorporation of chemical equilibrium solver into LOCI-Chem. Due to time and resource constraints, code optimization was not considered unless it was important to the proper functioning of the code.

  8. Evaluation of a regional assimilation system coupled with the WRF-chem model

    NASA Astrophysics Data System (ADS)

    Liu, Yan-an; Gao, Wei; Huang, Hung-lung; Strabala, Kathleen; Liu, Chaoshun; Shi, Runhe

    2013-09-01

    Air quality has become a social issue that is causing great concern to humankind across the globe, but particularly in developing countries. Even though the Weather Research and Forecasting with Chemistry (WRF-Chem) model has been applied in many regions, the resolution for inputting meteorology field analysis still impacts the accuracy of forecast. This article describes the application of the CIMSS Regional Assimilation System (CRAS) in East China, and its capability to assimilate the direct broadcast (DB) satellite data for obtaining more detailed meteorological information, including cloud top pressure (CTP) and total precipitation water (TPW) from MODIS. Performance evaluation of CRAS is based on qualitative and quantitative analyses. Compared with data collected from ERA-Interim, Radiosonde, and the Tropical Rainfall Measuring Mission (TRMM) precipitation measurements using bias and Root Mean Square Error (RMSE), CRAS has a systematic error due to the impact of topography and other factors; however, the forecast accuracy of all elements in the model center area is higher at various levels. The bias computed with Radiosonde reveals that the temperature and geopotential height of CRAS are better than ERA-Interim at first guess. Moreover, the location of the 24 h accumulated precipitation forecast are highly consistent with the TRMM retrieval precipitation, which means that the performance of CRAS is excellent. In summation, the newly built Vtable can realize the function of inputting the meteorology field from CRAS output into WRF, which couples the CRAS with WRF-Chem. Therefore, this study not only provides for forecast accuracy of CRAS, but also increases the capability of running the WRF-Chem model at higher resolutions in the future.

  9. Exploration of Mars with the ChemCam LIBS Instrument and the Curiosity Rover

    NASA Technical Reports Server (NTRS)

    Newsom, Horton E.

    2016-01-01

    The Mars Science Laboratory (MSL) Curiosity rover landed on Mars in August 2012, and has been exploring the planet ever since. Dr. Horton E. Newsom will discuss the MSL's design and main goal, which is to characterize past environments that may have been conducive to the evolution and sustainability of life. He will also discuss Curiosity's science payload, and remote sensing, analytical capabilities, and direct discoveries of the Chemistry & Camera (ChemCam) instrument, which is the first Laser Induced Breakdown Spectrometer (LIBS) to operate on another planetary surface and determine the chemistry of the rocks and soils.

  10. ChemCam First Discovery of High Silica Sediments in Gale Crater

    NASA Astrophysics Data System (ADS)

    Frydenvang, J.; Gasda, P. J.; Wiens, R. C.; Newsom, H. E.; Bridges, J.; Gasnault, O.; Maurice, S.; Forni, O.; Mangold, N.; Cousin, A.; Payré, V.; Anderson, R. B.; Mitrofanov, I. G.; Jun, I.; Rice, M. S.; Milliken, R.; Edwards, P.; Vaniman, D. T.; Morris, R. V.; Blake, D. F.; Gellert, R.; Thompson, L. M.; Clark, B. C.; Hurowitz, J.; Sumner, D. Y.; Ehlmann, B. L.; Fraeman, A.; Kinch, K. M.; Madsen, M. B.; Calef, F.; Grotzinger, J. P.; Vasavada, A. R.

    2015-12-01

    On sol 991, The Curiosity rover ascended a steep slope to Marias Pass in Gale Crater. Close to the top, ChemCam analyzed the rock target Elk from an apparent bright unit. Utilizing the new elemental calibration implemented for ChemCam in the summer of 2015, four of five points on Elk were measured to contain 76-82 wt% SiO2 and >3 wt% TiO2, whereas the last point showed elevated CaSO4. The Elk target is identified to be part of the Murray formation, and hence related to the Pahrump area mudstones that were subjected to intensive studies by the Curiosity rover team over the sols 758-948. While the Murray formation west of Elk did show elevated SiO2 (~65 wt%) compared to the Pahrump area, no targets with similarly high SiO2 wt% as Elk were observed, thus prompting - together with detection of anomalously high DAN H signals in the same area - the Curiosity rover to return to the Elk target area for additional analyses. This return led to numerous additional high Si observations (targets Pistol, Mary, Shepard, Dublin Gulch and Frog) that all corroborated the initial high Si observation at Elk. Additionally, the Alpha Particle X-ray Spectrometer (APXS) analyzed the target Lamoose and found SiO2 content in excess of 72 wt% and moderately elevated TiO2. Considering the difference in footprint (1.7 cm for APXS vs ~400μm for ChemCam) and the fact that the target couldn't be brushed, this is considered a good corroboration of the very high Si observed with ChemCam. These targets suggest that the Elk-area targets represent an end-member of the Murray formation, but there are multiple working hypotheses for the origin of the high SiO2 and TiO2 in these: 1. primary precipitates from the water column of a lake, 2. a post-depositional leaching/weathering front and 3. a hydrothermal silica precipitate.

  11. ChemCam passive reflectance spectroscopy of surface materials at the Curiosity landing site, Mars

    NASA Astrophysics Data System (ADS)

    Johnson, Jeffrey R.; Bell, J. F.; Bender, S.; Blaney, D.; Cloutis, E.; DeFlores, L.; Ehlmann, B.; Gasnault, O.; Gondet, B.; Kinch, K.; Lemmon, M.; Le Mouélic, S.; Maurice, S.; Rice, M.; Wiens, R. C.

    2015-03-01

    The spectrometers on the Mars Science Laboratory (MSL) ChemCam instrument were used in passive mode to record visible/near-infrared (400-840 nm) radiance from the martian surface. Using the onboard ChemCam calibration targets' housing as a reflectance standard, we developed methods to collect, calibrate, and reduce radiance observations to relative reflectance. Such measurements accurately reproduce the known reflectance spectra of other calibration targets on the rover, and represent the highest spatial resolution (0.65 mrad) and spectral sampling (<1 nm) visible/near-infrared reflectance spectra from a landed platform on Mars. Relative reflectance spectra of surface rocks and soils match those from orbital observations and multispectral data from the MSL Mastcam camera. Preliminary analyses of the band depths, spectral slopes, and reflectance ratios of the more than 2000 spectra taken during the first year of MSL operations demonstrate at least six spectral classes of materials distinguished by variations in ferrous and ferric components. Initial comparisons of ChemCam spectra to laboratory spectra of minerals and Mars analog materials demonstrate similarities with palagonitic soils and indications of orthopyroxene in some dark rocks. Magnesium-rich "raised ridges" tend to exhibit distinct near-infrared slopes. The ferric absorption downturn typically found for martian materials at <600 nm is greatly subdued in brushed rocks and drill tailings, consistent with their more ferrous nature. Calcium-sulfate veins exhibit the highest relative reflectances observed, but are still relatively red owing to the effects of residual dust. Such dust is overall less prominent on rocks sampled within the "blast zone" immediately surrounding the landing site. These samples were likely affected by the landing thrusters, which partially removed the ubiquitous dust coatings. Increased dust coatings on the calibration targets during the first year of the mission were documented by

  12. Comment on: “Electromagnetic wave propagation in single-wall carbon nanotubes” [Phys. Lett. A 333 (2004) 303

    NASA Astrophysics Data System (ADS)

    Khosravi, Heidar; Moradi, Afshin

    2007-05-01

    In a recent article [L. Wei, Y.-N. Wang, Phys. Lett. A 333 (2004) 303], Li Wei and You-Nian Wang studied the propagation of electromagnetic wave in single-wall carbon nanotubes and presented different expressions of the dispersions relations of TE and TM modes, respectively. Here we have derived the correct form of the dispersion relation for TM mode on low-frequency electromagnetic wave. It is shown numerically that asymptotic behaviours of the TM and TE modes are quite similar in single-wall carbon nanotubes.

  13. Comment on 'Experimental observation of carbon dioxide reduction in exhaust gas from hydrocarbon fuel burning' [Phys. Plasmas 16, 114502 (2009)

    SciTech Connect

    Byun, Youngchul; Shin, Dong Nam

    2010-01-15

    The following comments are intended to clarify whether it is possible to convert CO{sub 2} into C+O{sub 2} by supplying just one-twentieth of energy required thermodynamically, only under the condition that the negative high voltage of dc is applied to the gas stream perpendicularly, in a recent article by Uhm and Kim [H. S. Uhm and C. H. Kim, Phys. Plasmas 16, 114502 (2009)]. Of particular concern is the disobedience of the first and second laws of thermodynamics together with the indistinct measurement of experimental data.

  14. Estimates of black carbon emissions in the western United States using the GEOS-Chem adjoint model

    NASA Astrophysics Data System (ADS)

    Mao, Y. H.; Li, Q. B.; Henze, D. K.; Jiang, Z.; Jones, D. B. A.; Kopacz, M.; He, C.; Qi, L.; Gao, M.; Hao, W.-M.; Liou, K.-N.

    2015-07-01

    We estimate black carbon (BC) emissions in the western United States for July-September 2006 by inverting surface BC concentrations from the Interagency Monitoring of Protected Visual Environments (IMPROVE) network using a global chemical transport model (GEOS-Chem) and its adjoint. Our best estimate of the BC emissions is 49.9 Gg at 2° × 2.5° (a factor of 2.1 increase) and 47.3 Gg at 0.5° × 0.667° (1.9 times increase). Model results now capture the observed major fire episodes with substantial bias reductions ( 35 % at 2° × 2.5° and 15 % at 0.5° × 0.667°). The emissions are 20-50 % larger than those from our earlier analytical inversions (Mao et al., 2014). The discrepancy is especially drastic in the partitioning of anthropogenic versus biomass burning emissions. The August biomass burning BC emissions are 4.6-6.5 Gg and anthropogenic BC emissions 8.6-12.8 Gg, varying with the model resolution, error specifications, and subsets of observations used. On average both anthropogenic and biomass burning emissions in the adjoint inversions increase 2-fold relative to the respective {a priori} emissions, in distinct contrast to the halving of the anthropogenic and tripling of the biomass burning emissions in the analytical inversions. We attribute these discrepancies to the inability of the adjoint inversion system, with limited spatiotemporal coverage of the IMPROVE observations, to effectively distinguish collocated anthropogenic and biomass burning emissions on model grid scales. This calls for concurrent measurements of other tracers of biomass burning and fossil fuel combustion (e.g., carbon monoxide and carbon isotopes). We find that the adjoint inversion system as is has sufficient information content to constrain the total emissions of BC on the model grid scales.

  15. PhysBinder: improving the prediction of transcription factor binding sites by flexible inclusion of biophysical properties

    PubMed Central

    Broos, Stefan; Soete, Arne; Hooghe, Bart; Moran, Raymond; van Roy, Frans; De Bleser, Pieter

    2013-01-01

    The most important mechanism in the regulation of transcription is the binding of a transcription factor (TF) to a DNA sequence called the TF binding site (TFBS). Most binding sites are short and degenerate, which makes predictions based on their primary sequence alone somewhat unreliable. We present a new web tool that implements a flexible and extensible algorithm for predicting TFBS. The algorithm makes use of both direct (the sequence) and several indirect readout features of protein–DNA complexes (biophysical properties such as bendability or the solvent-excluded surface of the DNA). This algorithm significantly outperforms state-of-the-art approaches for in silico identification of TFBS. Users can submit FASTA sequences for analysis in the PhysBinder integrative algorithm and choose from >60 different TF-binding models. The results of this analysis can be used to plan and steer wet-lab experiments. The PhysBinder web tool is freely available at http://bioit.dmbr.ugent.be/physbinder/index.php. PMID:23620286

  16. Nanoplatforms for Detection, Remediation and Protection Against Chem-Bio Warfare

    NASA Astrophysics Data System (ADS)

    Denkbaş, E. B.; Bayram, C.; Kavaz, D.; Çirak, T.; Demirbilek, M.

    Chemical and biological substances have been used as warfare agents by terrorists by varying degree of sophistication. It is critical that these agents be detected in real-time with high level of sensitively, specificity, and accuracy. Many different types of techniques and systems have been developed to detect these agents. But there are some limitations in these conventional techniques and systems. Limitations include the collection, handling and sampling procedures, detection limits, sample transfer, expensive equipment, personnel training, and detection materials. Due to the unique properties such as quantum effect, very high surface/volume ratio, enhanced surface reactivity, conductivity, electrical and magnetic properties of the nanomaterials offer great opportunity to develop very fast, sensitive, accurate and cost effective detection techniques and systems to detect chemical and biological (chem.-bio) warfare agents. Furthermore, surface modification of the materials is very easy and effective way to get functional or smart surfaces to be used as nano-biosensor platform. In that respect many different types of nanomaterials have been developed and used for the detection, remediation and protection, such as gold and silver nanoparticles, quantum dots, Nano chips and arrays, fluorescent polymeric and magnetic nanoparticles, fiber optic and cantilever based nanobiosensors, nanofibrillar nanostructures etc. This study summarizes preparation and characterization of nanotechnology based approaches for the detection of and remediation and protection against chem.-bio warfare agents.

  17. Using Combustion Tracers to Estimate Surface Black Carbon Distributions in WRF-Chem

    NASA Astrophysics Data System (ADS)

    Raman, A.; Arellano, A. F.

    2015-12-01

    Black Carbon (BC) emissions significantly affect the global and regional climate, air quality, and human health. However, BC observations are currently limited in space and time; leading to considerable uncertainties in the estimates of BC distribution from regional and global models. Here, we investigate the usefulness of carbon monoxide (CO) in quantifying BC across continental United States (CONUS). We use high resolution EPA AQS observations of CO and IMPROVE BC to estimate BC/CO ratios. We model the BC and CO distribution using the community Weather Research and Forecasting model with Chemistry (WRF-Chem). We configured WRF-Chem using MOZART chemistry, NEI 2005, MEGAN, and FINNv1.5 for anthropogenic, biogenic and fire emissions, respectively. In this work, we address the following three key questions: 1) What are the discrepancies in the estimates of BC and CO distributions across CONUS during summer and winter periods?, 2) How do BC/CO ratios change for different spatial and temporal regimes?, 3) Can we get better estimates of BC from WRF-Chem if we use BC/CO ratios along with optimizing CO concentrations? We compare ratios derived from the model and observations and develop characteristic ratios for several geographical and temporal regimes. We use an independent set of measurements of BC and CO to evaluate these ratios. Finally, we use a Bayesian synthesis inversion to optimize CO from WRF-Chem using regionally tagged CO tracers. We multiply the characteristic ratios we derived with the optimized CO to obtain BC distributions. Our initial results suggest that the maximum ratios of BC versus CO occur in the western US during the summer (average: 4 ng/m3/ppbv) and in the southeast during the winter (average: 5 ng/m3/ppbv). However, we find that these relationships vary in space and time and are highly dependent on fuel usage and meteorology. We find that optimizing CO using EPA-AQS provides improvements in BC but only over areas where BC/CO ratios are close

  18. Recent Highlights of ChemCam’s exploration of Gale Crater

    NASA Astrophysics Data System (ADS)

    Blaney, Diana L.; Wiens, Roger C.; Maurice, Sylvestre; Anderson, Ryan; Clegg, Samuel; Le Deit, Laetitia; Forni, Olivier; Gasnault, Olivier; Johnson, Jeffry R.; Lanza, Nina; Lasue, Jeremie A.; Mangold, Nicholas; Nachon, Marion; Newsom, Horton; Pilleri , Agnes; Sautter, Violaine

    2014-11-01

    ChemCam has been exploring Gale Crater and documenting the chemistry along our traverse to Mount Sharp. More than 160,000 LIBS spectra and 2,000 images have been returned to Earth from locations along the 9 km route. Key discoveries documented by ChemCam along the traverse since leaving the Yellow Knife Bay drilling location include: 1) abundant alkali feldspar present in conglomerates and float rocks; 2) MnO present at up to several wt. % in specific coatings and in the Kimberly outcrop; its presence suggests highly oxidized fluids existed during emplacement; 3) fluorine present in key lithologies; the associated chemistry indicates the occurrence of fluor-apatites in igneous rocks and micas in conglomerates; 4) Cap rocks showing a wide range of compositions that span the compositions of outcrops seen at previous locations (e.g. “Shaler”, “Point Lake”) 5) a pair of iron meteorites, “Lebanon” and “Littleton”, 6) Chlorine-bearing soils in “Hidden Valley” and corresponding light toned outcrops and 7) an assessment of coatings in Gale that indicate alteration rates are generally slower than rates of aeolian abrasion. The talk will also include discussion of most recent results and their implications for fluvial processes at Gale.

  19. Inclusion of biomass burning in WRF-Chem: Impact of wildfires on weather forecasts

    SciTech Connect

    Grell, G. A.; Freitas, Saulo; Stuefer, Martin; Fast, Jerome D.

    2011-06-06

    A plume rise algorithm for wildfires was included in WRF-Chem, and applied to look at the impact of intense wildfires during the 2004 Alaska wildfire season on weather forecasts using model resolutions of 10km and 2km. Biomass burning emissions were estimated using a biomass burning emissions model. In addition, a 1-D, time-dependent cloud model was used online in WRF-Chem to estimate injection heights as well as the final emission rates. It was shown that with the inclusion of the intense wildfires of the 2004 fire season in the model simulations, the interaction of the aerosols with the atmospheric radiation led to significant modifications of vertical profiles of temperature and moisture in cloud-free areas. On the other hand, when clouds were present, the high concentrations of fine aerosol (PM2.5) and the resulting large numbers of Cloud Condensation Nuclei (CCN) had a strong impact on clouds and microphysics, with decreased precipitation coverage and precipitation amounts during the first 12 hours of the integration, but significantly stronger storms during the afternoon hours.

  20. ChemVassa: A New Method for Identifying Small Molecule Hits in Drug Discovery.

    PubMed

    Moldover, Brian; Solidar, Ada; Montgomery, Christa; Miziorko, Henry; Murphy, Jeff; Wyckoff, Gerald J

    2012-01-01

    ChemVassa, a new chemical structure search technology, was developed to allow rapid in silico screening of compounds for hit and hit-to-lead identification in drug development. It functions by using a novel type of molecular descriptor that examines, in part, the structure of the small molecule undergoing analysis, yielding its "information signature." This descriptor takes into account the atoms, bonds, and their positions in 3-dimensional space. For the present study, a database of ChemVassa molecular descriptors was generated for nearly 16 million compounds (from the ZINC database and other compound sources), then an algorithm was developed that allows rapid similarity searching of the database using a query molecular descriptor (e.g., the signature of atorvastatin, below). A scoring metric then allowed ranking of the search results. We used these tools to search a subset of drug-like molecules using the signature of a commercially successful statin, atorvastatin (Lipitor™). The search identified ten novel compounds, two of which have been demonstrated to interact with HMG-CoA reductase, the macromolecular target of atorvastatin. In particular, one compound discussed in the results section tested successfully with an IC50 of less than 100uM and a completely novel structure relative to known inhibitors. Interactions were validated using computational molecular docking and an Hmg-CoA reductase activity assay. The rapidity and low cost of the methodology, and the novel structure of the interactors, suggests this is a highly favorable new method for hit generation.

  1. Statistical Downscaling of WRF-Chem Model: An Air Quality Analysis over Bogota, Colombia

    NASA Astrophysics Data System (ADS)

    Kumar, Anikender; Rojas, Nestor

    2015-04-01

    Statistical downscaling is a technique that is used to extract high-resolution information from regional scale variables produced by coarse resolution models such as Chemical Transport Models (CTMs). The fully coupled WRF-Chem (Weather Research and Forecasting with Chemistry) model is used to simulate air quality over Bogota. Bogota is a tropical Andean megacity located over a high-altitude plateau in the middle of very complex terrain. The WRF-Chem model was adopted for simulating the hourly ozone concentrations. The computational domains were chosen of 120x120x32, 121x121x32 and 121x121x32 grid points with horizontal resolutions of 27, 9 and 3 km respectively. The model was initialized with real boundary conditions using NCAR-NCEP's Final Analysis (FNL) and a 1ox1o (~111 km x 111 km) resolution. Boundary conditions were updated every 6 hours using reanalysis data. The emission rates were obtained from global inventories, namely the REanalysis of the TROpospheric (RETRO) chemical composition and the Emission Database for Global Atmospheric Research (EDGAR). Multiple linear regression and artificial neural network techniques are used to downscale the model output at each monitoring stations. The results confirm that the statistically downscaled outputs reduce simulated errors by up to 25%. This study provides a general overview of statistical downscaling of chemical transport models and can constitute a reference for future air quality modeling exercises over Bogota and other Colombian cities.

  2. Ultrafast PubChem searching combined with improved filtering rules for elemental composition analysis.

    PubMed

    Lommen, Arjen

    2014-06-01

    A new and improved software tool for elemental composition annotation of molecular ions detected in mass spectrometry, based on improved filtering rules followed by ultrafast querying in publicly available compound databases, is provided. Pubchem is used as a general source of 1.3 million unique chemical formulas. A plant metabolomics database containing ca. 100,000 formulas is used as a source of naturally occurring compounds. Four modes with different sets of rules for heuristic filtering of candidate formulas coming from elemental composition analysis are incorporated and tested on both databases. The elemental composition analysis is then coupled to ultrafast PubChem searching based on a mass-indexed intermediate system. The performance of the filters is compared and discussed. When reactive compounds are assumed not to be present, 99.95% of the 1.3 million PubChem formulas is correctly found, while ca. 30% less formulas per mass are given compared to previously published rules. For the ca. 100,000 plant metabolomics based formulas, 100% fit the improved rules.

  3. Comment on “Stationary self-focusing of Gaussian laser beam in relativistic thermal quantum plasma” [Phys. Plasmas 20, 072703 (2013)

    SciTech Connect

    Habibi, M.; Ghamari, F.

    2014-06-15

    Patil and Takale in their recent article [Phys. Plasmas 20, 072703 (2013)], by evaluating the quantum dielectric response in thermal quantum plasma, have modeled the relativistic self-focusing of Gaussian laser beam in a plasma. We have found that there are some important shortcomings and fundamental mistakes in Patil and Takale [Phys. Plasmas 20, 072703 (2013)] that we give a brief description about them and refer readers to important misconception about the use of the Fermi temperature in quantum plasmas, appearing in Patil and Takale [Phys. Plasmas 20, 072703 (2013)].

  4. ALS - resources

    MedlinePlus

    Resources - ALS ... The following organizations are good resources for information on amyotrophic lateral sclerosis : Muscular Dystrophy Association -- mda.org/disease/amyotrophic-lateral-sclerosis National Amyotrophic Lateral Sclerosis (ALS) Registry -- ...

  5. Revisiting Deng et al.'s Multiparty Quantum Secret Sharing Protocol

    NASA Astrophysics Data System (ADS)

    Hwang, Tzonelih; Hwang, Cheng-Chieh; Yang, Chun-Wei; Li, Chuan-Ming

    2011-09-01

    The multiparty quantum secret sharing protocol [Deng et al. in Chin. Phys. Lett. 23: 1084-1087, 2006] is revisited in this study. It is found that the performance of Deng et al.'s protocol can be much improved by using the techniques of block-transmission and decoy single photons. As a result, the qubit efficiency is improved 2.4 times and only one classical communication, a public discussion, and two quantum communications between each agent and the secret holder are needed rather than n classical communications, n public discussions, and 3n/2 quantum communications required in the original scheme.

  6. PUG-SOAP and PUG-REST: web services for programmatic access to chemical information in PubChem.

    PubMed

    Kim, Sunghwan; Thiessen, Paul A; Bolton, Evan E; Bryant, Stephen H

    2015-07-01

    PubChem (http://pubchem.ncbi.nlm.nih.gov) is a public repository for information on chemical substances and their biological activities, developed and maintained by the US National Institutes of Health (NIH). PubChem contains more than 180 million depositor-provided chemical substance descriptions, 60 million unique chemical structures and 225 million bioactivity assay results, covering more than 9000 unique protein target sequences. As an information resource for the chemical biology research community, it routinely receives more than 1 million requests per day from an estimated more than 1 million unique users per month. Programmatic access to this vast amount of data is provided by several different systems, including the US National Center for Biotechnology Information (NCBI)'s Entrez Utilities (E-Utilities or E-Utils) and the PubChem Power User Gateway (PUG)-a common gateway interface (CGI) that exchanges data through eXtended Markup Language (XML). Further simplifying programmatic access, PubChem provides two additional general purpose web services: PUG-SOAP, which uses the simple object access protocol (SOAP) and PUG-REST, which is a Representational State Transfer (REST)-style interface. These interfaces can be harnessed in combination to access the data contained in PubChem, which is integrated with the more than thirty databases available within the NCBI Entrez system.

  7. PUG-SOAP and PUG-REST: web services for programmatic access to chemical information in PubChem.

    PubMed

    Kim, Sunghwan; Thiessen, Paul A; Bolton, Evan E; Bryant, Stephen H

    2015-07-01

    PubChem (http://pubchem.ncbi.nlm.nih.gov) is a public repository for information on chemical substances and their biological activities, developed and maintained by the US National Institutes of Health (NIH). PubChem contains more than 180 million depositor-provided chemical substance descriptions, 60 million unique chemical structures and 225 million bioactivity assay results, covering more than 9000 unique protein target sequences. As an information resource for the chemical biology research community, it routinely receives more than 1 million requests per day from an estimated more than 1 million unique users per month. Programmatic access to this vast amount of data is provided by several different systems, including the US National Center for Biotechnology Information (NCBI)'s Entrez Utilities (E-Utilities or E-Utils) and the PubChem Power User Gateway (PUG)-a common gateway interface (CGI) that exchanges data through eXtended Markup Language (XML). Further simplifying programmatic access, PubChem provides two additional general purpose web services: PUG-SOAP, which uses the simple object access protocol (SOAP) and PUG-REST, which is a Representational State Transfer (REST)-style interface. These interfaces can be harnessed in combination to access the data contained in PubChem, which is integrated with the more than thirty databases available within the NCBI Entrez system. PMID:25934803

  8. Calibration of the MSL/ChemCam/LIBS Remote Sensing Composition Instrument

    NASA Technical Reports Server (NTRS)

    Wiens, R. C.; Maurice S.; Bender, S.; Barraclough, B. L.; Cousin, A.; Forni, O.; Ollila, A.; Newsom, H.; Vaniman, D.; Clegg, S.; Lasue, J. A.; Blaney, D.; DeFlores, L.; Morris, R. V.

    2011-01-01

    The ChemCam instrument suite on board the 2011 Mars Science Laboratory (MSL) Rover, Curiosity, will provide remote-sensing composition information for rock and soil samples within seven meters of the rover using a laser-induced breakdown spectroscopy (LIBS) system, and will provide context imaging with a resolution of 0.10 mradians using the remote micro-imager (RMI) camera. The high resolution is needed to image the small analysis footprint of the LIBS system, at 0.2-0.6 mm diameter. This fine scale analytical capability will enable remote probing of stratigraphic layers or other small features the size of "blueberries" or smaller. ChemCam is intended for rapid survey analyses within 7 m of the rover, with each measurement taking less than 6 minutes. Repeated laser pulses remove dust coatings and provide depth profiles through weathering layers, allowing detailed investigation of rock varnish features as well as analysis of the underlying pristine rock composition. The LIBS technique uses brief laser pulses greater than 10 MW/square mm to ablate and electrically excite material from the sample of interest. The plasma emits photons with wavelengths characteristic of the elements present in the material, permitting detection and quantification of nearly all elements, including the light elements H, Li, Be, B, C, N, O. ChemCam LIBS projects 14 mJ of 1067 nm photons on target and covers a spectral range of 240-850 nm with resolutions between 0.15 and 0.60 nm FWHM. The Nd:KGW laser is passively cooled and is tuned to provide maximum power output from -10 to 0 C, though it can operate at 20% degraded energy output at room temperature. Preliminary calibrations were carried out on the flight model (FM) in 2008. However, the detectors were replaced in 2009, and final calibrations occurred in April-June, 2010. This presentation describes the LIBS calibration and characterization procedures and results, and details plans for final analyses during rover system thermal testing

  9. A case study on the aerosol-meteorology feedback for Europe with WRF/Chem

    NASA Astrophysics Data System (ADS)

    Forkel, R.; Werhahn, J.; McKeen, S.; Peckham, S.; Grell, G.; Suppan, P.

    2012-04-01

    A main topic of the investigations with online coupled meteorology-chemistry models, such as WRF/Chem is the feedback of air pollution on meteorology. For the current case study three WRF/Chem simulations for Europe and the North Atlantic are compared: a baseline case without any aerosol feedback on meteorology, a simulation with the direct effect of aerosol on radiation included, and a simulation including the direct effect as well as the indirect aerosol effect. An episode covering June and July in 2006 was considered. WRF/Chem's 3-modal MADE/SORGAM aerosol module was applied for this investigation, which was motivated by the AQMEII (Air Quality Model Evaluation International Initiative) model inter-comparison exercise. For the simulation including just the direct effect, the aerosol-radiation induced changes in temperature, boundary layer height, and clouds ("semi-direct effect") were found to dominate after some time. Over Central Europe the mean reduction of global radiation due to aerosol extinction alone was mostly 3 - 7 W m-2, but changes in cloud cover due to semi-direct effects resulted in monthly mean changes of ± 50 W m-2. The inclusion of the indirect aerosol effect resulted in an up to 70% lower cloud water content and a significantly higher mean rain water content over the North Atlantic. The simulated low cloud droplet and CCN concentrations there are a result of the low aerosol concentrations in this area. However, model analysis suggests these results are sensitive to boundary conditions and a possible underestimation of aerosol sources over the North Atlantic. In spite of the higher aerosol concentrations over continental Europe, the inclusion of the indirect aerosol effect also results sometimes in smaller cloud droplet numbers than the fixed droplet number that is assumed in the absence of aerosol-cloud interactions. The agreement between observed and simulated global radiation over Europe was found to be better for cloudy conditions when the

  10. Evaluation and comparison of O3 forecasts of ALARO-CAMx and WRF-Chem

    NASA Astrophysics Data System (ADS)

    Flandorfer, Claudia; Hirtl, Marcus

    2015-04-01

    ZAMG runs two models for Air-Quality forecasts operationally: ALARO-CAMx and WRF-Chem. ALARO-CAMx is a combination of the meteorological model ALARO and the photochemical dispersion model CAMx and is operated at ZAMG by order of the regional governments since 2005. The emphasis of this modeling system is on predicting ozone peaks in the north-east Austrian flatlands. Two modeling domains are used with the highest resolution (5 km) in the alpine region. Various extensions with external data sources have been conducted in the past to improve the daily forecasts of the model, e.g. data assimilation of O3- and PM10 observations from the Austrian measurement network (with optimum interpolation technique); MACC-II boundary conditions; combination of high resolved emission inventories for Austria with TNO and EMEP data. The biogenic emissions are provided by the SMOKE model. The model runs 2 times per day for a period of 48 hours. The second model which is operational is the on-line coupled model WRF-Chem. Meteorology is simulated simultaneously with the emission, turbulent mixing, transport, transformation, and fate of trace gases and aerosols. 2 domains are used for the simulations. The mother domain covers Europe with a resolution of 12 km. The inner domain includes the alpine region with a horizontal resolution of 4km. 45 model levels are used in the vertical. The model runs 2 times per day for a period of 72 hours and is initialized with ECMWF forecasts. The evaluation of both models is conducted for summer 2014 with the main focus on the forecasts of ozone. The measurements of the Air-Quality stations are compared with the punctual forecasts at the sites of the stations and with the area forecasts for every province of Austria. Beside the evaluation a comparison of the forecasts of ALARO-CAMx and WRF-Chem is done. The summer 2014 was the coldest and the dullest in the last 9 years. Due to this only two exceedances of the information threshold were measured (June

  11. Comment on “Deterministic six states protocol for quantum communication” [Phys. Lett. A 358 (2006) 85

    NASA Astrophysics Data System (ADS)

    El-Orany, Faisal A. A.

    2010-02-01

    In [J.S. Shaari, M. Lucamarini, M.R.B. Wahiddin, Phys. Lett. A 358 (2006) 85] the deterministic six states protocol (6DP) for quantum communication has been developed. This protocol is based on three mutually unbiased bases and four encoding operators. Information is transmitted between the users via two qubits from different bases. Three attacks have been studied; namely intercept-resend attack (IRA), double-CNOT attack (2CNOTA) and quantum man-in-the-middle attack. In this Letter, we show that the IRA and 2CNOTA are not properly addressed. For instance, we show that the probability of detecting Eve in the control mode of the IRA is 70% instead of 50% in the previous study. Moreover, in the 2CNOTA, Eve can only obtain 50% of the data not all of it as argued earlier.

  12. Comments on ''Rayleigh-Taylor instability of a continuously stratified magnetofluid under a general rotation field'' [Phys. Fluids A 1, 1600 (1989)

    NASA Astrophysics Data System (ADS)

    Chakraborty, B. B.; Tuteja, G. S.

    1991-08-01

    Rayleigh-Taylor instability of a continuously stratified magnetofluid under a general rotation field, earlier studied by Dávalos-Orozco and Aguilar-Rosas [Phys. Fluids A 1, 1600 (1989)] is reconsidered. Some corrections in their analysis are made and the discrepancies between their results in some special cases and those obtained by Chakraborty [Phys. Fluids 25, 743 (1982)] and Hide [J. Fluid Mech. 39, 283 (1969)] are removed.

  13. Assessments of Potential Rock Coatings at Rocknest, Gale Crater with ChemCam

    NASA Technical Reports Server (NTRS)

    Blaney, D. L.; Anderson, R.; Berger, G.; Bridges, J.; Bridges, N.; Clark, B.; Clegg, S.; Ehlman, B.; Goetz, W.; King, P.; Lanza, N.; Mangold, N.; Meslin, P.-Y.; Newsom, H.

    2013-01-01

    Many locations on Mars have low color contrast between the rocks and soils due to the rocks being "dusty"--basically having a surface that is spectrally similar to Martian soil. In general this has been interpreted as soil and/or dust clinging to the rock though either mechanical or electrostic processes. However, given the apparent mobility of thin films of water forming cemented soils on Mars and at Gale Crater, the possibility exists that some of these "dusty" surfaces may actually be coatings formed by thin films of water locally mobilizing soil/air fall material at the rock interface. This type of coating was observed by Spirit during an investigation of the rock Mazatzal which showed enhanced salts above "normal soil" and an enhancement of nano phase iron oxide that was 10 micronmeters thick. We decided to use ChemCam to investigate the possibility of similar rock coatings forming at the Rocknest site at Gale Crater.

  14. The PubChemQC project: A large chemical database from the first principle calculations

    NASA Astrophysics Data System (ADS)

    Maho, Nakata

    2015-12-01

    In this research, we have been constructing a large database of molecules by ab initio calculations. Currently, we have over 1.53 million entries of 6-31G* B3LYP optimized geometries and ten excited states by 6-31+G* TDDFT calculations. To calculate molecules, we only refer the InChI (International Chemical Identifier) representation of chemical formula by the International Union of Pure and Applied Chemistry (IUPAC), thus, no reference to experimental data. These results are open to public at http://pubchemqc.riken.jp/. The molecular data have been taken from the PubChem Project (http://pubchem.ncbi.nlm.nih.gov/) which is one of the largest in the world (approximately 63 million molecules are listed) and free (public domain) database. Our final goal is, using these data, to develop a molecular search engine or molecular expert system to find molecules which have desired properties.

  15. Aerosol impact on seasonal prediction using FIM-Chem-iHYCOM coupled model

    NASA Astrophysics Data System (ADS)

    sun, shan; Grell, Georg; Bleck, Rainer

    2016-04-01

    A coupled model consisting of the weather model FIM and the ocean model iHYCOM, both operating on an icosahedral horizontal grid, is being developed for subseasonal to seasonal prediction. Initial results indicate that the model skill is comparable to that of the operational model CFSv2 used by NCEP. In addition, an online atmospheric chemistry module is coupled to FIM. The purpose of onging experiments with the FIM-Chem-iHYCOM combination is to investigate the aerosol impact on the atmospheric and oceanic circulation at the seasonal scale. We compare the model sensitivity with various chemistry emissions, including aerosols, fire and anthropogenic emissions. Additional emphasis of this work is on the effect of aerosols on cloudiness and precipitation, either directly or indirectly through changes in SST. To isolate the latter effect, we conduct parallel experiments with observed SST.

  16. Maximum unbiased validation (MUV) data sets for virtual screening based on PubChem bioactivity data.

    PubMed

    Rohrer, Sebastian G; Baumann, Knut

    2009-02-01

    Refined nearest neighbor analysis was recently introduced for the analysis of virtual screening benchmark data sets. It constitutes a technique from the field of spatial statistics and provides a mathematical framework for the nonparametric analysis of mapped point patterns. Here, refined nearest neighbor analysis is used to design benchmark data sets for virtual screening based on PubChem bioactivity data. A workflow is devised that purges data sets of compounds active against pharmaceutically relevant targets from unselective hits. Topological optimization using experimental design strategies monitored by refined nearest neighbor analysis functions is applied to generate corresponding data sets of actives and decoys that are unbiased with regard to analogue bias and artificial enrichment. These data sets provide a tool for Maximum Unbiased Validation (MUV) of virtual screening methods. The data sets and a software package implementing the MUV design workflow are freely available at http://www.pharmchem.tu-bs.de/lehre/baumann/MUV.html.

  17. Application of iChemExplorer in pharmaceutical pH stress testing.

    PubMed

    Qiu, Fenghe; Du, Lily; Soman, Ashish; Jankovsky, Corinne; Li, Chan

    2013-03-25

    pH stress testing is an integral part of pharmaceutical stress testing and is a regulatory requirement for validating a stability indicating analytical method and elucidating degradation products and degradation pathways. This paper reports the results of an evaluation of iChemExplorer (ICE) for drug substance and drug product pH stress testing in comparison with the conventional (manual) approach. ICE is a simple and inexpensive technology, and through real case studies it was demonstrated that ICE is an efficient and "fit-for-purpose" alternative in conducting pharmaceutical pH stress testing. In addition, when using a non-isothermal ICE protocol, it is feasible to estimate the pH degradation kinetics (e.g., E(a)) using the ICE software. PMID:23339989

  18. Mixed Waste Treatment Using the ChemChar Thermolytic Detoxification Technique

    SciTech Connect

    Kuchynka, D.J.

    1997-01-01

    This R and D program addresses the treatment of mixed waste employing the ChemChar Thermolytic Detoxification process. Surrogate mixed waste streams will be treated in a four inch diameter, continuous feed, adiabatic reactor with the goal of meeting all regulatory treatment levels for the contaminants in the surrogates with the concomitant production of contaminant free by-products. Successful completion of this program will show that organic contaminants in mixed waste surrogates will be converted to a clean, energy rich synthesis gas capable of being used, without further processing, for power or heat generation. The inorganic components in the surrogates will be found to be adsorbed on a macroporous coal char activated carbon substrate which is mixed with the waste prior to treatment. These contaminants include radioactive metal surrogate species, RCRA hazardous metals and any acid gases formed during the treatment process. The program has three main tasks that will be performed to meet the above objectives. The first task is the design and construction of the four inch reactor at Mirage Systems in Sunnyvale, CA. The second task is production and procurement of the activated carbon char employed in the ChemChartest runs and identification of two surrogate mixed wastes. The last task is testing and operation of the reactor on char/surrogate waste mixtures to be performed at the University of Missouri. The deliverables for the project are a Design Review Report, Operational Test Plan, Topical Report and Final Report. This report contains only the results of the design and construction carbon production-surrogate waste identification tasks.Treatment of the surrogate mixed wastes has just begun and will not be reported in this version of the Final Report. The latter will be reported in the final version of the Final Report.

  19. Viral vectors for gene modification of plants as chem/bio sensors.

    SciTech Connect

    Manginell, Monica; Harper, Jason C.; Arango, Dulce C.; Brozik, Susan Marie; Dolan, Patricia L.

    2006-11-01

    Chemical or biological sensors that are specific, sensitive, and robust allowing intelligence gathering for verification of nuclear non-proliferation treaty compliance and detouring production of weapons of mass destruction are sorely needed. Although much progress has been made in the area of biosensors, improvements in sensor lifetime, robustness, and device packaging are required before these devices become widely used. Current chemical and biological detection and identification techniques require less-than-covert sample collection followed by transport to a laboratory for analysis. In addition to being expensive and time consuming, results can often be inconclusive due to compromised sample integrity during collection and transport. We report here a demonstration of a plant based sensor technology which utilizes mature and seedling plants as chemical sensors. One can envision genetically modifying native plants at a site of interest that can report the presence of specific toxins or chemicals. In this one year project we used a developed inducible expression system to show the feasibility of plant sensors. The vector was designed as a safe, non-infectious vector which could be used to invade, replicate, and introduce foreign genes into mature host plants that then allow the plant to sense chem/bio agents. The genes introduced through the vector included a reporter gene that encodes for green fluorescent protein (GFP) and a gene that encodes for a mammalian receptor that recognizes a chemical agent. Specifically, GFP was induced by the presence of 17-{beta}-Estradiol (estrogen). Detection of fluorescence indicated the presence of the target chemical agent. Since the sensor is a plant, costly device packaging development or manufacturing of the sensor were not required. Additionally, the biological recognition and reporting elements are maintained in a living, natural environment and therefore do not suffer from lifetime disadvantages typical of most biosensing

  20. WRF/Chem Analyses and Comparisons with In Situ, Aircraft and Satellite Data during MILAGRO

    NASA Astrophysics Data System (ADS)

    Zhang, Y.; Dubey, M. K.; Zavala, M. A.; Olsen, S.; Molina, L. T.; de Foy, B.

    2007-05-01

    During March 2006, the Megacity Initiative: Local and Global Research Observations (MILAGRO) field campaign was conducted over the Mexico City area in collaboration with several national and international institutions and agencies. Coordinated aircraft-based and ground-based measurements for gaseous pollutants (CO, O3, NOx, SO2 etc.) and aerosol particles (PM2.5, PM10) were made during MILAGRO supported by extensive satellite observations and modeling activities at various scales. The goal of this study is to examine and compare fully coupled WRF/Chem (Weather Research and Forecasting - Chemistry) model simulations at 3-km resolution with in situ, aircraft and satellite data during MILAGRO. Emissions input data compiled by the Molina Center for Energy and the Environment (MCE2) based on the official emissions inventory for Mexico City in 2004 are used for this study. The emissions rates in this inventory are regarded as representative for typical weekdays in Mexico City. For Saturday and Sunday, the emissions data are obtained by scaling the total emissions rates by 85% and 75%, respectively. For holidays, the emissions data are obtained by scaling the total emissions rates by 90%. Preliminary analyses suggest that the model simulations for gaseous species on weekdays agree reasonably well with observations in terms of pollutant concentrations and diurnal cycles. On weekends and holidays, appreciable discrepancies are noted between the model simulations and the observations, likely reflecting uncertainties in the emissions rates for weekends and holidays. Work is underway to employ the MCE2's newly constructed aerosols emissions data to validate the WRF/Chem simulated aerosol particles and to examine the transport and transformation of aerosols on local and regional scales. In this study, we will also discuss emissions control strategies for alleviating pollution problems in Mexico City based on model sensitivity results.

  1. Towards a forecasting system of air quality for Asia using the WRF-Chem model

    NASA Astrophysics Data System (ADS)

    Katinka Petersen, Anna; Kumar, Rajesh; Brasseur, Guy; Granier, Claire

    2013-04-01

    The degradation of air quality in Asia resulting from the intensification of human activities, and the related impacts on the health of billions of people have become an urgent matter of concern. The World Health Organization states that each year nearly 3.3 million people die worldwide prematurely because of air pollution. The situation is particularly acute in Asia. Improving air quality over the Asian continent has become a major challenge for national, regional and local authorities. A prerequisite for air quality improvement is the development of a reliable monitoring system with surface instrumentation and space platforms as well as an analysis and prediction system based on an advanced chemical-meteorological model. The aim is to use the WRF-Chem model for the prediction of daily air quality for the Asian continent with spatial resolution that will be increased in densely populated areas by grid nesting. The modeling system covers a nearly the entire Asian continent so that transport processes of chemical compounds within the continent are simulated and analyzed. To additionally account for the long-range effects and assess their relative importance against regional emissions, the regional chemical transport modeling system uses information from a global modeling system as boundary conditions. The first steps towards a forecasting system over Asia are to test the model performance over this large model domain and the different emissions inventories available for Asia. In this study, the WRF-Chem model was run for a domain covering 60°E to 150°E, 5°S to 50°N at a resolution of 60 km x 60 km for January 2006 with three alternative emission inventories available for Asia (MACCITY, INTEX-B and REAS). We present an intercomparison of the three different simulations and evaluate the simulations with satellite and in situ observations, with focus on ozone, particulate matter, nitrogen oxides and carbon monoxide. The differences between the simulations using

  2. A New WRF-Chem Treatment for Studying Regional Scale Impacts of Cloud-Aerosol Interactions in Parameterized Cumuli

    SciTech Connect

    Berg, Larry K.; Shrivastava, ManishKumar B.; Easter, Richard C.; Fast, Jerome D.; Chapman, Elaine G.; Liu, Ying

    2015-01-01

    A new treatment of cloud-aerosol interactions within parameterized shallow and deep convection has been implemented in WRF-Chem that can be used to better understand the aerosol lifecycle over regional to synoptic scales. The modifications to the model to represent cloud-aerosol interactions include treatment of the cloud dropletnumber mixing ratio; key cloud microphysical and macrophysical parameters (including the updraft fractional area, updraft and downdraft mass fluxes, and entrainment) averaged over the population of shallow clouds, or a single deep convective cloud; and vertical transport, activation/resuspension, aqueous chemistry, and wet removal of aerosol and trace gases in warm clouds. Thesechanges have been implemented in both the WRF-Chem chemistry packages as well as the Kain-Fritsch cumulus parameterization that has been modified to better represent shallow convective clouds. Preliminary testing of the modified WRF-Chem has been completed using observations from the Cumulus Humilis Aerosol Processing Study (CHAPS) as well as a high-resolution simulation that does not include parameterized convection. The simulation results are used to investigate the impact of cloud-aerosol interactions on the regional scale transport of black carbon (BC), organic aerosol (OA), and sulfate aerosol. Based on the simulations presented here, changes in the column integrated BC can be as large as -50% when cloud-aerosol interactions are considered (due largely to wet removal), or as large as +35% for sulfate in non-precipitating conditions due to the sulfate production in the parameterized clouds. The modifications to WRF-Chem version 3.2.1 are found to account for changes in the cloud drop number concentration (CDNC) and changes in the chemical composition of cloud-drop residuals in a way that is consistent with observations collected during CHAPS. Efforts are currently underway to port the changes described here to WRF-Chem version 3.5, and it is anticipated that they

  3. Chemistry Outreach Project to High Schools Using a Mobile Chemistry Laboratory, ChemKits, and Teacher Workshops

    ERIC Educational Resources Information Center

    Long, Gary L.; Bailey, Carol A.; Bunn, Barbara B.; Slebodnick, Carla; Johnson, Michael R.; Derozier, Shad

    2012-01-01

    The Chemistry Outreach Program (ChOP) of Virginia Tech was a university-based outreach program that addressed the needs of high school chemistry classes in underfunded rural and inner-city school districts. The primary features of ChOP were a mobile chemistry laboratory (MCL), a shipping-based outreach program (ChemKits), and teacher workshops.…

  4. ChemEd Bridges: Building Bridges between Two-Year College Chemistry Faculty and the National Chemical Education Community

    ERIC Educational Resources Information Center

    Ungar, Harry; Brown, David R.

    2010-01-01

    ChemEd Bridges is an NSF-funded project that provides career and professional development opportunities for chemistry faculty members who teach at two-year colleges (2YCs). We broaden the interests and the horizons of these faculty members by building bridges between them and the broader community of chemical educators. In particular, we have…

  5. ChemVoyage: A Web-Based, Simulated Learning Environment with Scaffolding and Linking Visualization to Conceptualization

    ERIC Educational Resources Information Center

    McRae, Christopher; Karuso, Peter; Liu, Fei

    2012-01-01

    The Web is now a standard tool for information access and dissemination in higher education. The prospect of Web-based, simulated learning platforms and technologies, however, remains underexplored. We have developed a Web-based tutorial program (ChemVoyage) for a third-year organic chemistry class on the topic of pericyclic reactions to…

  6. Rotational Analysis of FTIR Spectra from Cigarette Smoke: An Application of Chem Spec II Software in the Undergraduate Laboratory

    ERIC Educational Resources Information Center

    Ford, Alan R.; Burns, William A.; Reeve, Scott W.

    2004-01-01

    A version of the classic gas phase infrared experiment was developed for students at Arkansas State University based on the shortcomings of the rotationally resolved infrared experiment. Chem Spec II is a noncommercial Windows-based software package developed to aid in the potentially complicated problem of assigning quantum numbers to observed…

  7. Evaluating the Effectiveness of the Open-Access ChemWiki Resource as a Replacement for Traditional General Chemistry Textbooks

    ERIC Educational Resources Information Center

    Allen, Gregory; Guzman-Alvarez, Alberto; Smith, Amy; Gamage, Alan; Molinaro, Marco; Larsen, Delmar S.

    2015-01-01

    Open educational resources (OERs) provide a potential alternative to costly textbooks and can allow content to be edited and adapted to a variety of classroom environments. At the University of California, Davis, the OER "ChemWiki" project, as part of the greater STEMWiki Hyperlibrary, was developed to supplant traditional post-secondary…

  8. The "Virtual ChemLab" Project: A Realistic and Sophisticated Simulation of Organic Synthesis and Organic Qualitative Analysis

    ERIC Educational Resources Information Center

    Woodfield, Brian F.; Andrus, Merritt B.; Waddoups, Gregory L.; Moore, Melissa S.; Swan, Richard; Allen, Rob; Bodily, Greg; Andersen, Tricia; Miller, Jordan; Simmons, Bryon; Stanger, Richard

    2005-01-01

    A set of sophisticated and realistic laboratory simulations is created for use in freshman- and sophomore-level chemistry classes and laboratories called 'Virtual ChemLab'. A detailed assessment of student responses is provided and the simulation's pedagogical utility is described using the organic simulation.

  9. ChemCam investigation of resistant fracture-fill cements at Yellowknife Bay, Gale Crater, Mars

    NASA Astrophysics Data System (ADS)

    Leveille, R. J.; Wiens, R. C.; Anderson, R. B.; Berger, G.; Bridges, J.; Clark, B. C.; Cousin, A.; Edgar, L. A.; Fabre, C.; Forni, O.; Grotzinger, J. P.; Kah, L. C.; Lanza, N.; Lasue, J.; Le Mouelic, S.; Leshin, L. A.; Mangold, N.; Maurice, S.; McLennan, S. M.; Meslin, P.; Mezzacappa, A.; Newsom, H. E.; Ollila, A.; Schröder, S.; Siebach, K. L.; Thompson, L.; Team, M.

    2013-12-01

    ChemCam is a remote sensing instrument on the Curiosity rover and it is capable of providing rapid geochemical analyses of targets up to 7m away. It can also provide detailed, high spatial resolution (sub-mm), three-dimensional chemical data. Here, we describe Remote Microscopic Imager (RMI) mosaics and detailed LIBS analyses, including rasters and depth profiles of distinctive fracture-filling isopachous cements. In addition, APXS analyses and Mastcam colour images provide additional information and geological context. These resistant features generally appear as centimeter-thick, sub-parallel raised ridges, often sub-vertical and generally composed of two to four layers. Major, minor and trace element data reveal that the cements have a distinct composition compared to the host sedimentary rock and at least two generations of cements can be identified based on composition. At McGrath, a tilted, three-layer vein was investigated by performing a 20-point line raster across the exposed layers (on edge) as well as depth profiles by firing 150 laser shots at a single point. Both of these analyses show that the two outer layers have a similar composition, while the center layer is distinctly different, revealing a cement stratigraphy. In particular, the outer layers show elevated MgO (14-18 wt. %) and possibly elevated Li compared to the middle layer. These compositions suggest that two generations of cements formed from two fluids of different composition or that the precipitating fluid's composition evolved over time, and that Mg-rich phyllosilicates may occur in the cements. Additional rasters and depth profiles were also performed on similar targets. These vein-like features record aqueous processes likely related to early and shallow diagenesis in a habitable lacustrine/fluvial sedimentary environment in Yellowknife Bay. Diagenetic features, such as these Mg-rich veins, as well as Ca-sulfate veins, concretions, and nodules may be common on Mars, as they are found

  10. ChemCam results from the Shaler outcrop in Gale crater, Mars

    NASA Astrophysics Data System (ADS)

    Anderson, Ryan; Bridges, J. C.; Williams, A.; Edgar, L.; Ollila, A.; Williams, J.; Nachon, M.; Mangold, N.; Fisk, M.; Schieber, J.; Gupta, S.; Dromart, G.; Wiens, R.; Le Mouélic, S.; Forni, O.; Lanza, N.; Mezzacappa, A.; Sautter, V.; Blaney, D.; Clark, B.; Clegg, S.; Gasnault, O.; Lasue, J.; Léveillé, R.; Lewin, E.; Lewis, K. W.; Maurice, S.; Newsom, H.; Schwenzer, S. P.; Vaniman, D.

    2015-03-01

    The ChemCam campaign at the fluvial sedimentary outcrop "Shaler" resulted in observations of 28 non-soil targets, 26 of which included active laser induced breakdown spectroscopy (LIBS), and all of which included Remote Micro-Imager (RMI) images. The Shaler outcrop can be divided into seven facies based on grain size, texture, color, resistance to erosion, and sedimentary structures. The ChemCam observations cover Facies 3 through 7. For all targets, the majority of the grains were below the limit of the RMI resolution, but many targets had a portion of resolvable grains coarser than ∼0.5 mm. The Shaler facies show significant scatter in LIBS spectra and compositions from point to point, but several key compositional trends are apparent, most notably in the average K2O content of the observed facies. Facies 3 is lower in K2O than the other facies and is similar in composition to the "snake," a clastic dike that occurs lower in the Yellowknife Bay stratigraphic section. Facies 7 is enriched in K2O relative to the other facies and shows some compositional and textural similarities to float rocks near Yellowknife Bay. The remaining facies (4, 5, and 6) are similar in composition to the Sheepbed and Gillespie Lake members, although the Shaler facies have slightly elevated K2O and FeOT. Several analysis points within Shaler suggest the presence of feldspars, though these points have excess FeOT which suggests the presence of Fe oxide cement or inclusions. The majority of LIBS analyses have compositions which indicate that they are mixtures of pyroxene and feldspar. The Shaler feldspathic compositions are more alkaline than typical feldspars from shergottites, suggesting an alkaline basaltic source region, particularly for the K2O-enriched Facies 7. Apart from possible iron-oxide cement, there is little evidence for chemical alteration at Shaler, although calcium-sulfate veins comparable to those observed lower in the stratigraphic section are present. The differing

  11. Evaluation of WRF-CHEM Model: A case study of Air Pollution Episode in Istanbul Metropolitan

    NASA Astrophysics Data System (ADS)

    Aydınöz, Esra; Gürer, Kemal; Toros, Hüseyin

    2014-05-01

    Istanbul is the largest city in Europe with a population of about 14 million and nearly 3.2 million registered vehicles. Considering that the city is at the junction of major transportation routes on both land and sea, emissions from all motor vehicles operating in the city and those that are in transit is the major source of pollution. The natural gas is used as the major heat source and the impact of other heating sources on the pollution episodes is not clearly known. During 19-29 December 2013 İstanbul metropolitan area experienced a severe PM10 episode with average episode concentration of 127µgm-3 . The episode was associated with a high pressure system with center pressure of 1030 mb residing over Balkans and north of Black Sea and thereby influencing Istanbul. We carried out simulations using the Weather Research and Forecasting model with Chemistry (WRF-CHEM) v3.5 to examine the meteorological conditions and to produce estimates of PM10 over Istanbul for 17-31 December 2013. The three nested domains was setup using 18, 6 and 2 km horizontal grid spacing with (90x90), (115x115) and (130x130) grid points in 1st, 2nd and 3rd domains, respectively. The each domain was run using one way nesting option after preparing the results from the mother domain as an input to subsequent inner domain. 34 vertical levels were used with the lowest layer depth of 15 m above the surface and extending to 15 km at the model top. The model was configured using the model options after many tests to find optimal model parameters and was initialized using global emissions data available publicly. The local emissions database is still in works and is not available to use in the model instead of global data. The estimated PM10 concentrations were compared against the observed conditions. This work shows the first attempt of using WRF-CHEM in Turkey to estimate the pollutant concentrations instead of using other air pollution models such as WRF/CMAQ combination. At the time of

  12. Iodine's impact on tropospheric oxidants: a global model study in GEOS-Chem

    NASA Astrophysics Data System (ADS)

    Sherwen, T.; Evans, M. J.; Carpenter, L. J.; Andrews, S. J.; Lidster, R. T.; Dix, B.; Koenig, T. K.; Sinreich, R.; Ortega, I.; Volkamer, R.; Saiz-Lopez, A.; Prados-Roman, C.; Mahajan, A. S.; Ordóñez, C.

    2016-02-01

    We present a global simulation of tropospheric iodine chemistry within the GEOS-Chem chemical transport model. This includes organic and inorganic iodine sources, standard gas-phase iodine chemistry, and simplified higher iodine oxide (I2OX, X = 2, 3, 4) chemistry, photolysis, deposition, and parametrized heterogeneous reactions. In comparisons with recent iodine oxide (IO) observations, the simulation shows an average bias of ˜ +90 % with available surface observations in the marine boundary layer (outside of polar regions), and of ˜ +73 % within the free troposphere (350 hPa < p < 900 hPa) over the eastern Pacific. Iodine emissions (3.8 Tg yr-1) are overwhelmingly dominated by the inorganic ocean source, with 76 % of this emission from hypoiodous acid (HOI). HOI is also found to be the dominant iodine species in terms of global tropospheric IY burden (contributing up to 70 %). The iodine chemistry leads to a significant global tropospheric O3 burden decrease (9.0 %) compared to standard GEOS-Chem (v9-2). The iodine-driven OX loss rate1 (748 Tg OX yr-1) is due to photolysis of HOI (78 %), photolysis of OIO (21 %), and reaction between IO and BrO (1 %). Increases in global mean OH concentrations (1.8 %) by increased conversion of hydroperoxy radicals exceeds the decrease in OH primary production from the reduced O3 concentration. We perform sensitivity studies on a range of parameters and conclude that the simulation is sensitive to choices in parametrization of heterogeneous uptake, ocean surface iodide, and I2OX (X = 2, 3, 4) photolysis. The new iodine chemistry combines with previously implemented bromine chemistry to yield a total bromine- and iodine-driven tropospheric O3 burden decrease of 14.4 % compared to a simulation without iodine and bromine chemistry in the model, and a small increase in OH (1.8 %). This is a significant impact and so halogen chemistry needs to be considered in both climate and air quality models. 1 Here OX is defined as O3 + NO2 + 2

  13. ChemCam results from the Shaler outcrop in Gale crater, Mars

    USGS Publications Warehouse

    Anderson, Ryan B.; Bridges, J.C.; Williams, A.; Edgar, L.; Ollila, A.; Williams, J.; Nachon, Marion; Mangold, N.; Fisk, M.; Schieber, J.; Gupta, S.; Dromart, G.; Wiens, R.; Le Mouélic, Stéphane; Forni, O.; Lanza, N.; Mezzacappa, Alissa; Sautter, V.; Blaney, D.; Clark, B.; Clegg, S.; Gasnault, O.; Lasue, J.; Léveillé, Richard; Lewin, E.; Lewis, K.W.; Maurice, S.; Newsom, H.; Schwenzer, S.P.; Vaniman, D.

    2015-01-01

    The ChemCam campaign at the fluvial sedimentary outcrop “Shaler” resulted in observations of 28 non-soil targets, 26 of which included active laser induced breakdown spectroscopy (LIBS), and all of which included Remote Micro-Imager (RMI) images. The Shaler outcrop can be divided into seven facies based on grain size, texture, color, resistance to erosion, and sedimentary structures. The ChemCam observations cover Facies 3 through 7. For all targets, the majority of the grains were below the limit of the RMI resolution, but many targets had a portion of resolvable grains coarser than ∼0.5 mm. The Shaler facies show significant scatter in LIBS spectra and compositions from point to point, but several key compositional trends are apparent, most notably in the average K2O content of the observed facies. Facies 3 is lower in K2O than the other facies and is similar in composition to the “snake,” a clastic dike that occurs lower in the Yellowknife Bay stratigraphic section. Facies 7 is enriched in K2O relative to the other facies and shows some compositional and textural similarities to float rocks near Yellowknife Bay. The remaining facies (4, 5, and 6) are similar in composition to the Sheepbed and Gillespie Lake members, although the Shaler facies have slightly elevated K2O and FeOT. Several analysis points within Shaler suggest the presence of feldspars, though these points have excess FeOT which suggests the presence of Fe oxide cement or inclusions. The majority of LIBS analyses have compositions which indicate that they are mixtures of pyroxene and feldspar. The Shaler feldspathic compositions are more alkaline than typical feldspars from shergottites, suggesting an alkaline basaltic source region, particularly for the K2O-enriched Facies 7. Apart from possible iron-oxide cement, there is little evidence for chemical alteration at Shaler, although calcium-sulfate veins comparable to those observed lower in the stratigraphic section are present. The

  14. The ChemCam Instrument Suite on the Mars Science Laboratory (MSL) Rover: Body Unit and Combined System Tests

    NASA Astrophysics Data System (ADS)

    Wiens, Roger C.; Maurice, Sylvestre; Barraclough, Bruce; Saccoccio, Muriel; Barkley, Walter C.; Bell, James F.; Bender, Steve; Bernardin, John; Blaney, Diana; Blank, Jennifer; Bouyé, Marc; Bridges, Nathan; Bultman, Nathan; Caïs, Phillippe; Clanton, Robert C.; Clark, Benton; Clegg, Samuel; Cousin, Agnes; Cremers, David; Cros, Alain; DeFlores, Lauren; Delapp, Dorothea; Dingler, Robert; D'Uston, Claude; Darby Dyar, M.; Elliott, Tom; Enemark, Don; Fabre, Cecile; Flores, Mike; Forni, Olivier; Gasnault, Olivier; Hale, Thomas; Hays, Charles; Herkenhoff, Ken; Kan, Ed; Kirkland, Laurel; Kouach, Driss; Landis, David; Langevin, Yves; Lanza, Nina; LaRocca, Frank; Lasue, Jeremie; Latino, Joseph; Limonadi, Daniel; Lindensmith, Chris; Little, Cynthia; Mangold, Nicolas; Manhes, Gerard; Mauchien, Patrick; McKay, Christopher; Miller, Ed; Mooney, Joe; Morris, Richard V.; Morrison, Leland; Nelson, Tony; Newsom, Horton; Ollila, Ann; Ott, Melanie; Pares, Laurent; Perez, René; Poitrasson, Franck; Provost, Cheryl; Reiter, Joseph W.; Roberts, Tom; Romero, Frank; Sautter, Violaine; Salazar, Steven; Simmonds, John J.; Stiglich, Ralph; Storms, Steven; Striebig, Nicolas; Thocaven, Jean-Jacques; Trujillo, Tanner; Ulibarri, Mike; Vaniman, David; Warner, Noah; Waterbury, Rob; Whitaker, Robert; Witt, James; Wong-Swanson, Belinda

    2012-09-01

    The ChemCam instrument suite on the Mars Science Laboratory (MSL) rover Curiosity provides remote compositional information using the first laser-induced breakdown spectrometer (LIBS) on a planetary mission, and provides sample texture and morphology data using a remote micro-imager (RMI). Overall, ChemCam supports MSL with five capabilities: remote classification of rock and soil characteristics; quantitative elemental compositions including light elements like hydrogen and some elements to which LIBS is uniquely sensitive (e.g., Li, Be, Rb, Sr, Ba); remote removal of surface dust and depth profiling through surface coatings; context imaging; and passive spectroscopy over the 240-905 nm range. ChemCam is built in two sections: The mast unit, consisting of a laser, telescope, RMI, and associated electronics, resides on the rover's mast, and is described in a companion paper. ChemCam's body unit, which is mounted in the body of the rover, comprises an optical demultiplexer, three spectrometers, detectors, their coolers, and associated electronics and data handling logic. Additional instrument components include a 6 m optical fiber which transfers the LIBS light from the telescope to the body unit, and a set of onboard calibration targets. ChemCam was integrated and tested at Los Alamos National Laboratory where it also underwent LIBS calibration with 69 geological standards prior to integration with the rover. Post-integration testing used coordinated mast and instrument commands, including LIBS line scans on rock targets during system-level thermal-vacuum tests. In this paper we describe the body unit, optical fiber, and calibration targets, and the assembly, testing, and verification of the instrument prior to launch.

  15. Development by Genetic Immunization of Monovalent Antibodies (Nanobodies) Behaving as Antagonists of the Human ChemR23 Receptor.

    PubMed

    Peyrassol, Xavier; Laeremans, Toon; Gouwy, Mieke; Lahura, Vannessa; Debulpaep, Maja; Van Damme, Jo; Steyaert, Jan; Parmentier, Marc; Langer, Ingrid

    2016-03-15

    The generation of Abs that recognize the native conformation of G protein-coupled receptors can be a challenging task because, like most multimembrane-spanning proteins, they are extremely difficult to purify as native protein. By combining genetic immunization, phage display, and biopanning, we identified two functional monovalent Abs (nanobodies) targeting ChemR23. The two nanobodies (CA4910 and CA5183) were highly specific for the human receptor and bind ChemR23 with moderate affinity. Binding studies also showed that they share a common binding site that overlaps with that of chemerin, the natural ligand of ChemR23. Consistent with these results, we found that the nanobodies were able to antagonize chemerin-induced intracellular calcium increase. The inhibition was partial when chemerin was used as agonist and complete when the chemerin(149-157) nonapeptide was used as agonist. Engineering of a bivalent CA4910 nanobody resulted in a relatively modest increase in affinity but a marked enhancement of efficacy as an antagonist of chemerin induced intracellular calcium mobilization and a much higher potency against the chemerin(149-157) nonapeptide-induced response. We also demonstrated that the fluorescently labeled nanobodies detect ChemR23 on the surface of human primary cell populations as efficiently as a reference mouse mAb and that the bivalent CA4910 nanobody behaves as an efficient antagonist of chemerin-induced chemotaxis of human primary cells. Thus, these nanobodies constitute new tools to study the role of the chemerin/ChemR23 system in physiological and pathological conditions. PMID:26864035

  16. Identification of "Known Unknowns" Utilizing Accurate Mass Data and ChemSpider

    NASA Astrophysics Data System (ADS)

    Little, James L.; Williams, Antony J.; Pshenichnov, Alexey; Tkachenko, Valery

    2012-01-01

    In many cases, an unknown to an investigator is actually known in the chemical literature, a reference database, or an internet resource. We refer to these types of compounds as "known unknowns." ChemSpider is a very valuable internet database of known compounds useful in the identification of these types of compounds in commercial, environmental, forensic, and natural product samples. The database contains over 26 million entries from hundreds of data sources and is provided as a free resource to the community. Accurate mass mass spectrometry data is used to query the database by either elemental composition or a monoisotopic mass. Searching by elemental composition is the preferred approach. However, it is often difficult to determine a unique elemental composition for compounds with molecular weights greater than 600 Da. In these cases, searching by the monoisotopic mass is advantageous. In either case, the search results are refined by sorting the number of references associated with each compound in descending order. This raises the most useful candidates to the top of the list for further evaluation. These approaches were shown to be successful in identifying "known unknowns" noted in our laboratory and for compounds of interest to others.

  17. Preliminary performance assessment of biotoxin detection for UWS applications using a MicroChemLab device.

    SciTech Connect

    VanderNoot, Victoria A.; Haroldsen, Brent L.; Renzi, Ronald F.; Shokair, Isaac R.

    2010-03-01

    In a multiyear research agreement with Tenix Investments Pty. Ltd., Sandia has been developing field deployable technologies for detection of biotoxins in water supply systems. The unattended water sensor or UWS employs microfluidic chip based gel electrophoresis for monitoring biological analytes in a small integrated sensor platform. This instrument collects, prepares, and analyzes water samples in an automated manner. Sample analysis is done using the {mu}ChemLab{trademark} analysis module. This report uses analysis results of two datasets collected using the UWS to estimate performance of the device. The first dataset is made up of samples containing ricin at varying concentrations and is used for assessing instrument response and detection probability. The second dataset is comprised of analyses of water samples collected at a water utility which are used to assess the false positive probability. The analyses of the two sets are used to estimate the Receiver Operating Characteristic or ROC curves for the device at one set of operational and detection algorithm parameters. For these parameters and based on a statistical estimate, the ricin probability of detection is about 0.9 at a concentration of 5 nM for a false positive probability of 1 x 10{sup -6}.

  18. The Virtual ChemLab Project: A Realistic and Sophisticated Simulation of Inorganic Qualitative Analysis

    NASA Astrophysics Data System (ADS)

    Woodfield, Brian F.; Catlin, Heidi R.; Waddoups, Gregory L.; Moore, Melissa S.; Swan, Richard; Allen, Rob; Bodily, Greg

    2004-11-01

    We have created a set of sophisticated and realistic laboratory simulations for use in freshman- and sophomore-level chemistry classes and laboratories called Virtual ChemLab. We have completed simulations for Inorganic Qualitative Analysis, Organic Synthesis and Organic Qualitative Analysis, Experiments in Quantum Chemistry, Gas Properties, Titration Experiments, and Calorimetric and Thermochemical Experiments. The purpose of our simulations is to reinforce concepts taught in the classroom, provide an environment for creative learning, and emphasize the thinking behind instructional laboratory experiments. We have used the inorganic simulation extensively with thousands of students in our department at Brigham Young University. We have learned from our evaluation that: (i) students enjoy using these simulations and find them to be an asset in learning effective problem-solving strategies, (ii) students like the fact that they can both reproduce experimental procedures and explore various topics in ways they choose, and (iii) students naturally divide themselves into two groups: creative learners, who excel in an open-ended environment of virtual laboratories, and structured learners, who struggle in this same environment. In this article, we describe the Inorganic Qualitative Analysis simulation; we also share specific evaluation findings from using the inorganic simulation in classroom and laboratory settings.

  19. CAM-chem: description and evaluation of interactive atmospheric chemistry in the Community Earth System Model

    SciTech Connect

    Lamarque, J.-F.; Emmons, L.; Hess, Peter; Kinnison, Douglas E.; Tilmes, S.; Vitt, Francis; Heald, C. L.; Holland, Elisabeth A.; Lauritzen, P. H.; Neu, J.; Orlando, J. J.; Rasch, Philip J.; Tyndall, G. S.

    2012-03-27

    We discuss and evaluate the representation of atmospheric chemistry in the global Community Atmosphere Model (CAM) version 4, the atmospheric component of the Community Earth System Model (CESM). We present a variety of configurations for the representation of tropospheric and stratospheric chemistry, wet removal, and online and offline meteorology. Results from simulations illustrating these configurations are compared with surface, aircraft and satellite observations. Major biases include a negative bias in the high-latitude CO distribution, a positive bias in upper-tropospheric/lower-stratospheric ozone, and a positive bias in summertime surface ozone (over the United States and Europe). The tropospheric net chemical ozone production varies significantly between configurations, partly related to variations in stratosphere-troposphere exchange. Aerosol optical depth tends to be underestimated over most regions, while comparison with aerosol surface measurements over the United States indicate reasonable results for sulfate, especially in the online simulation. Other aerosol species exhibit significant biases. Overall, the model-data comparison indicates that the offline simulation driven by GEOS5 meteorological analyses provides the best simulation, possibly due in part to the increased vertical resolution (52 levels instead of 26 for online dynamics). The CAM-chem code as described in this paper, along with all the necessary datasets needed to perform the simulations described here, are available for download at www.cesm.ucar.edu.

  20. Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

    NASA Astrophysics Data System (ADS)

    Shao, Yihan; Gan, Zhengting; Epifanovsky, Evgeny; Gilbert, Andrew T. B.; Wormit, Michael; Kussmann, Joerg; Lange, Adrian W.; Behn, Andrew; Deng, Jia; Feng, Xintian; Ghosh, Debashree; Goldey, Matthew; Horn, Paul R.; Jacobson, Leif D.; Kaliman, Ilya; Khaliullin, Rustam Z.; Kuś, Tomasz; Landau, Arie; Liu, Jie; Proynov, Emil I.; Rhee, Young Min; Richard, Ryan M.; Rohrdanz, Mary A.; Steele, Ryan P.; Sundstrom, Eric J.; Woodcock, H. Lee, III; Zimmerman, Paul M.; Zuev, Dmitry; Albrecht, Ben; Alguire, Ethan; Austin, Brian; Beran, Gregory J. O.; Bernard, Yves A.; Berquist, Eric; Brandhorst, Kai; Bravaya, Ksenia B.; Brown, Shawn T.; Casanova, David; Chang, Chun-Min; Chen, Yunqing; Chien, Siu Hung; Closser, Kristina D.; Crittenden, Deborah L.; Diedenhofen, Michael; DiStasio, Robert A., Jr.; Do, Hainam; Dutoi, Anthony D.; Edgar, Richard G.; Fatehi, Shervin; Fusti-Molnar, Laszlo; Ghysels, An; Golubeva-Zadorozhnaya, Anna; Gomes, Joseph; Hanson-Heine, Magnus W. D.; Harbach, Philipp H. P.; Hauser, Andreas W.; Hohenstein, Edward G.; Holden, Zachary C.; Jagau, Thomas-C.; Ji, Hyunjun; Kaduk, Benjamin; Khistyaev, Kirill; Kim, Jaehoon; Kim, Jihan; King, Rollin A.; Klunzinger, Phil; Kosenkov, Dmytro; Kowalczyk, Tim; Krauter, Caroline M.; Lao, Ka Un; Laurent, Adèle D.; Lawler, Keith V.; Levchenko, Sergey V.; Lin, Ching Yeh; Liu, Fenglai; Livshits, Ester; Lochan, Rohini C.; Luenser, Arne; Manohar, Prashant; Manzer, Samuel F.; Mao, Shan-Ping; Mardirossian, Narbe; Marenich, Aleksandr V.; Maurer, Simon A.; Mayhall, Nicholas J.; Neuscamman, Eric; Oana, C. Melania; Olivares-Amaya, Roberto; O'Neill, Darragh P.; Parkhill, John A.; Perrine, Trilisa M.; Peverati, Roberto; Prociuk, Alexander; Rehn, Dirk R.; Rosta, Edina; Russ, Nicholas J.; Sharada, Shaama M.; Sharma, Sandeep; Small, David W.; Sodt, Alexander; Stein, Tamar; Stück, David; Su, Yu-Chuan; Thom, Alex J. W.; Tsuchimochi, Takashi; Vanovschi, Vitalii; Vogt, Leslie; Vydrov, Oleg; Wang, Tao; Watson, Mark A.; Wenzel, Jan; White, Alec; Williams, Christopher F.; Yang, Jun; Yeganeh, Sina; Yost, Shane R.; You, Zhi-Qiang; Zhang, Igor Ying; Zhang, Xing; Zhao, Yan; Brooks, Bernard R.; Chan, Garnet K. L.; Chipman, Daniel M.; Cramer, Christopher J.; Goddard, William A., III; Gordon, Mark S.; Hehre, Warren J.; Klamt, Andreas; Schaefer, Henry F., III; Schmidt, Michael W.; Sherrill, C. David; Truhlar, Donald G.; Warshel, Arieh; Xu, Xin; Aspuru-Guzik, Alán; Baer, Roi; Bell, Alexis T.; Besley, Nicholas A.; Chai, Jeng-Da; Dreuw, Andreas; Dunietz, Barry D.; Furlani, Thomas R.; Gwaltney, Steven R.; Hsu, Chao-Ping; Jung, Yousung; Kong, Jing; Lambrecht, Daniel S.; Liang, WanZhen; Ochsenfeld, Christian; Rassolov, Vitaly A.; Slipchenko, Lyudmila V.; Subotnik, Joseph E.; Van Voorhis, Troy; Herbert, John M.; Krylov, Anna I.; Gill, Peter M. W.; Head-Gordon, Martin

    2015-01-01

    A summary of the technical advances that are incorporated in the fourth major release of the Q-Chem quantum chemistry program is provided, covering approximately the last seven years. These include developments in density functional theory methods and algorithms, nuclear magnetic resonance (NMR) property evaluation, coupled cluster and perturbation theories, methods for electronically excited and open-shell species, tools for treating extended environments, algorithms for walking on potential surfaces, analysis tools, energy and electron transfer modelling, parallel computing capabilities, and graphical user interfaces. In addition, a selection of example case studies that illustrate these capabilities is given. These include extensive benchmarks of the comparative accuracy of modern density functionals for bonded and non-bonded interactions, tests of attenuated second order Møller-Plesset (MP2) methods for intermolecular interactions, a variety of parallel performance benchmarks, and tests of the accuracy of implicit solvation models. Some specific chemical examples include calculations on the strongly correlated Cr2 dimer, exploring zeolite-catalysed ethane dehydrogenation, energy decomposition analysis of a charged ter-molecular complex arising from glycerol photoionisation, and natural transition orbitals for a Frenkel exciton state in a nine-unit model of a self-assembling nanotube.

  1. ChemScan—an on-line ultraviolet spectral process analyzer

    NASA Astrophysics Data System (ADS)

    Beemster, Bernard J.; Schlager, Kenneth J.

    1996-03-01

    ChemScan is a product line of ultraviolet, on-line process analyzers that grew out of a NASA SBIR program targeted at on-line monitoring of plant nutrient solutions as part of the NASA CELSS program. The original goal for NASA was to provide on-line measurement of all the hydroponic plant nutrients necessary to develop and maintain a plant growth facility in space. Two different spectrometric techniques were applied to provide on-line measurements of all plant nutrients. One technology, ultraviolet absorption spectrometry, provided on-line measurements of nitrate, iron, and some of the transition metal nutrients. This technology not only demonstrated a capability to meet these CELSS needs but has now been incorporated into a family of commercial analytical instruments used for environmental process monitoring and control applications. A second technology, Liquid Atomic Emission Spectrometry (LAES), also originated in this same NASA SBIR, is still at an earlier stage of development and is expected to reach the market in the next 18-24 months.

  2. QSARINS-chem: Insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINS.

    PubMed

    Gramatica, Paola; Cassani, Stefano; Chirico, Nicola

    2014-05-15

    A database of environmentally hazardous chemicals, collected and modeled by QSAR by the Insubria group, is included in the updated version of QSARINS, software recently proposed for the development and validation of QSAR models by the genetic algorithm-ordinary least squares method. In this version, a module, named QSARINS-Chem, includes several datasets of chemical structures and their corresponding endpoints (physicochemical properties and biological activities). The chemicals are accessible in different ways (CAS, SMILES, names and so forth) and their three-dimensional structure can be visualized. Some of the QSAR models, previously published by our group, have been redeveloped using the free online software for molecular descriptor calculation, PaDEL-Descriptor. The new models can be easily applied for future predictions on chemicals without experimental data, also verifying the applicability domain to new chemicals. The QSAR model reporting format (QMRF) of these models is also here downloadable. Additional chemometric analyses can be done by principal component analysis and multicriteria decision making for screening and ranking chemicals to prioritize the most dangerous.

  3. Evaluating stomatal ozone fluxes in WRF-Chem: Comparing ozone uptake in Mediterranean ecosystems

    NASA Astrophysics Data System (ADS)

    Rydsaa, J. H.; Stordal, F.; Gerosa, G.; Finco, A.; Hodnebrog, Ø.

    2016-10-01

    The development of modelling tools for estimating stomatal uptake of surface ozone in vegetation is important for the assessment of potential damage induced due to both current and future near surface ozone concentrations. In this study, we investigate the skill in estimating ozone uptake in plants by the Weather Research and Forecasting model coupled with chemistry (WRF-Chem) V3.6.1, with the Wesely dry deposition scheme. To validate the stomatal uptake of ozone, the model simulations were compared with field measurements of three types of Mediterranean vegetation, over seven different periods representing various meteorological conditions. Some systematic biases in modelled ozone fluxes are revealed; the lack of an explicit and time varying dependency on plants' water availability results in overestimated daytime ozone stomatal fluxes particularly in dry periods. The optimal temperature in the temperature response function is likely too low for the woody species tested here. Also, too low nighttime stomatal conductance leads to underestimation of ozone uptake during night. We demonstrate that modelled stomatal ozone flux is improved by accounting for vapor pressure deficit in the ambient air. Based on the results of the overall comparison to measured fluxes, we propose that additional improvements to the stomatal conductance parameterization should be implemented before applying the modelling system for estimating ozone doses and potential damage to vegetation.

  4. WRF-chem sensitivity to vertical resolution during a saharan dust event

    NASA Astrophysics Data System (ADS)

    Teixeira, J. C.; Carvalho, A. C.; Tuccella, Paolo; Curci, Gabriele; Rocha, A.

    2016-08-01

    The Saharan dust event that occurred between the 22nd and 30th of June 2012 influenced the atmospheric radiative properties over North Africa, the Iberian Peninsula, the Western Mediterranean basin, extending its effects to France and Southern England. This event is well documented in satellite imagery, as well as on the air quality stations over the Iberian Peninsula and the AERONET NASA network. In order to assess the effect of the model vertical resolution on the extinction coefficient fields, as a proxy to the particulate matter concentrations in the atmosphere, the WRF-Chem model was applied during this period over a mother domain with a resolution of 18 km, covering Europe and North Africa. To this end five model setups differing in the number of vertical levels were tested. Model skills were evaluated by comparing the model results with CALIPSO and EARLINET LIDAR data. Results show that the model is able to simulate the higher level aerosol transport but it is susceptible to the vertical resolution used. This is due to the thickness of the transport layers which is, eventually, thinner than the vertical resolution of the model. When comparing model results to the observed vertical profiles, it becomes evident that the broad features of the extinction coefficient profile are generally reproduced in all model configurations, but finer details are captured only by the higher resolution simulations.

  5. Estimates of Asian dust sources using the adjoint of GEOS-Chem

    NASA Astrophysics Data System (ADS)

    Jeong, J.; Park, R.; Ku, B.

    2011-12-01

    Soil dust aerosols, typically originated from northern China, southern Mongolia, and the Taklamakan desert in spring, have large impacts on human health, local visibility, air quality, and climate in Asia. Large uncertainty, however, exists in estimates of dust emissions in 3-D models. We develop the adjoint of dust modeling in a global chemical transport model, GEOS-Chem, using a four-dimensional variational method and apply it to obtain optimized dust sources over East Asia in April 2001 together with surface PM10 aerosol measurements from the Chinese ambient air pollution index, the Korean Ministry of Environment, and the Acid Deposition Monitoring Network. The optimized dust sources from the assimilation show a large decrease in dust emissions over the Gobi Desert. To evaluate the assimilated results, we compare simulated dust aerosol optical depths (AODs) using the optimized sources with the Total Ozone Mapping Spectrometer aerosol index and the Multi-angle Imaging Spectrometer AOD data. We find that the optimized sources result in much better agreement with the observations, especially in the context of improved the spatial distribution of the simulated AOD compared with the observation over East Asia.

  6. Simulating Aerosol-cloud-radiation Feedbacks Over East Asia Using WRF-Chem

    NASA Astrophysics Data System (ADS)

    Wang, J.; Allen, D. J.; Pickering, K. E.; Li, Z.

    2013-12-01

    Aerosols play an important role in climate change through their impact on the radiative balance and hydrological cycle of the atmosphere. Recently much effort has been put into studying the radiative forcing of aerosols in East Asia. In this study, we apply the regional chemistry and transport model, WRF-Chem, to study aerosol radiative forcing over eastern Asia. Four model simulations have been conducted to ascertain the direct and indirect (cloud albedo and cloud lifetime) effects of aerosols on radiation and precipitation. The time period of interest is from Feb 22, 2005 to March 31, 2005 when there were extensive measurements of radiation, trace gases, and aerosol properties available from EAST-AIRE (East Asian Study of Tropospheric Aerosols: An International Regional Experiment ). Measurements from EAST-AIRE site Xianghe, MODIS, CERES, and AERONET are used to assess the performance of the base simulation. The base run shows good agreement with observations, although the model underestimates the aerosol loading in East Asia, especially over highly polluted regions. We compare the base run with the sensitivity runs and investigate the difference in short wave radiation at the surface and the top of atmosphere, cloud properties (cloud fraction, cloud condensation nuclei, effective radius, and liquid water path), and precipitation patterns. Preliminary results indicate that short wave radiation at the surface is reduced by 28 W m-2 at Xianghe site due to the aerosol direct effect.

  7. Simulating Aerosol-cloud-radiation Feedbacks over East Asia Using Wrf-chem

    NASA Astrophysics Data System (ADS)

    Wang, J.; Allen, D. J.; Pickering, K. E.; Li, Z.; Dickerson, R. R.

    2011-12-01

    Aerosols play an important role in climate change through their impact on the radiative balance of the atmosphere. Recently much effort has been put into studying the radiative forcing of aerosols in East Asia. In this study, we apply the regional chemistry and transport model, WRF-Chem, to study aerosol radiative forcing over eastern Asia. Version 3.3 of the model is used with the CBMZ chemical mechanism and the MOSAIC aerosol treatment. The time period of interest is Feb 21, 2005 to April 12, 2005, since there were extensive measurements of radiation, trace gases, and aerosol properties available from EAST-AIRE (East Asian Study of Tropospheric Aerosols: An International Regional Experiment ) campaign during that period. We conduct model simulations with and without aerosol forcing and compare the results to measurements. We investigate the aerosol radiative forcing as well as aerosol direct and indirect effects by analyzing the differences between short wave flux, temperature, and cloud fraction from these two runs. We evaluate our model simulated incoming short wave radiation at the surface with in situ measurements from EAST-AIRE site Xianghe (70 km southeast of Beijing, China). We find that shortwave radiation decreases when aerosols are added lessening the high-bias between model-calculated and observed short wave radiation. We further compare the model simulated cloud fraction from two runs with MODIS Level 2 retrievals, demonstrating aerosol indirect effects in cloud formations.

  8. An Experimental Study Involving the Use of Contract Evaluation in a CHEM Study and in a Traditional High School Chemistry Course.

    ERIC Educational Resources Information Center

    Penn, Roger Frederick

    This study was concerned with a comparison of the effects of utilizing contract and traditional student evaluation methods in a CHEM Study and in a traditional high school chemistry course. The sample consisted of 49 students enrolled in a CHEM Study course and 63 in a traditional chemistry course. Student evaluations were conducted using the…

  9. Effects on Student Achievement in General Chemistry following Participation in an Online Preparatory Course: ChemPrep, a Voluntary, Self-Paced, Online Introduction to Chemistry

    ERIC Educational Resources Information Center

    Botch, Beatrice; Day, Roberta; Vining, William; Stewart, Barbara; Rath, Kenneth; Peterfreund, Alan; Hart, David

    2007-01-01

    ChemPrep was developed to be a stand-alone preparatory short-course to help students succeed in general chemistry. It is Web-based and delivered using the OWL system. Students reported that the ChemPrep materials (short information pages, parameterized questions with detailed feedback, tutorials, and answers to questions through the OWL message…

  10. Visible and Near-Infrared (VNIR) Spectroscopy of Altered Basalts with Application to the ChemCam Library for Mars Science Laboratory

    NASA Astrophysics Data System (ADS)

    Hadnott, B.; Ehlmann, B. L.

    2012-12-01

    The discovery of Fe, Mg, and Al clays on Mars using VNIR spectroscopy from orbit indicates past low temperature/pressure hydrothermal and weathering environments. Laboratory analysis of Mars-analog rocks from these settings on Earth was used to build the ChemCam sample library for Mars Science Laboratory, permitting for more accurate compositional analysis of Martian samples, improved linkages between VNIR's mineralogic and ChemCam's elemental data, and improved recognition of different environmental settings for aqueous alteration. VNIR spectroscopy was used to analyze 4 suites of altered basaltic rocks—one from San Carlos, AZ and three from various locations in Iceland. Continuum shape and absorption features were found to vary, depending on the environment and extent of alteration. Relatively unaltered rocks had electronic absorptions related to ferrous iron. The strength of the 1.9- μm (μm = microns) H2O absorption correlated with the degree of aqueous alteration. Samples with strong 1.9- μm absorptions often exhibited absorption bands at 1.4, 2.2, and 2.3 μm indicating the presence of clay minerals and/or features at 0.5-0.8 μm indicative of ferric iron oxides. Diagnostic absorption features and continuum slopes have been used to identify a representative subset of rocks from each suite for further analysis for the ChemCam library. Noteworthy spectral features for all suites included variation of absorption bands from 2.0-2.5 μm. Most samples contained an absorption band near 2.21 μm, indicating the presence of Si-OH or Al-OH; a 2.3 μm band is also present in some samples, indicating the presence of Mg-OH and Fe-OH, with subtle shifts between 2.29 and 2.35 μm indicating the major cation and constituent phase (e.g. amorphous phase, smectite or chlorite). Overall continuum slope correlated with the degree of alteration. Flat slopes contained weak 1.9 μm bands (little alteration) and sometimes ferrous iron absorptions of primary minerals. Negative

  11. Development of a grid-independent GEOS-Chem chemical transport model (v9-02) as an atmospheric chemistry module for Earth system models

    NASA Astrophysics Data System (ADS)

    Long, M. S.; Yantosca, R.; Nielsen, J. E.; Keller, C. A.; da Silva, A.; Sulprizio, M. P.; Pawson, S.; Jacob, D. J.

    2015-03-01

    The GEOS-Chem global chemical transport model (CTM), used by a large atmospheric chemistry research community, has been re-engineered to also serve as an atmospheric chemistry module for Earth system models (ESMs). This was done using an Earth System Modeling Framework (ESMF) interface that operates independently of the GEOS-Chem scientific code, permitting the exact same GEOS-Chem code to be used as an ESM module or as a stand-alone CTM. In this manner, the continual stream of updates contributed by the CTM user community is automatically passed on to the ESM module, which remains state of science and referenced to the latest version of the standard GEOS-Chem CTM. A major step in this re-engineering was to make GEOS-Chem grid independent, i.e., capable of using any geophysical grid specified at run time. GEOS-Chem data sockets were also created for communication between modules and with external ESM code. The grid-independent, ESMF-compatible GEOS-Chem is now the standard version of the GEOS-Chem CTM. It has been implemented as an atmospheric chemistry module into the NASA GEOS-5 ESM. The coupled GEOS-5-GEOS-Chem system was tested for scalability and performance with a tropospheric oxidant-aerosol simulation (120 coupled species, 66 transported tracers) using 48-240 cores and message-passing interface (MPI) distributed-memory parallelization. Numerical experiments demonstrate that the GEOS-Chem chemistry module scales efficiently for the number of cores tested, with no degradation as the number of cores increases. Although inclusion of atmospheric chemistry in ESMs is computationally expensive, the excellent scalability of the chemistry module means that the relative cost goes down with increasing number of cores in a massively parallel environment.

  12. Development of a grid-independent GEOS-chem chemical transport model as an atmospheric chemistry module for Earth System Models

    NASA Astrophysics Data System (ADS)

    Long, M. S.; Yantosca, R.; Nielsen, J. E.; Keller, C. A.; da Silva, A.; Sulprizio, M. P.; Pawson, S.; Jacob, D. J.

    2014-11-01

    The GEOS-Chem global chemical transport model (CTM), used by a large atmospheric chemistry research community, has been re-engineered to also serve as an atmospheric chemistry module for Earth System Models (ESMs). This was done using an Earth System Modelling Framework (ESMF) interface that operates independently of the GEOS-Chem scientific code, permitting the exact same GEOS-Chem code to be used as an ESM module or as a stand-alone CTM. In this manner, the continual stream of updates contributed by the CTM user community is automatically passed on to the ESM module, which remains state-of-science and referenced to the latest version of the standard GEOS-Chem CTM. A major step in this re-engineering was to make GEOS-Chem grid-independent, i.e., capable of using any geophysical grid specified at run time. GEOS-Chem data "sockets" were also created for communication between modules and with external ESM code via the ESMF. The grid-independent, ESMF-compatible GEOS-Chem is now the standard version of the GEOS-Chem CTM. It has been implemented as an atmospheric chemistry module into the NASA GEOS-5 ESM. The coupled GEOS-5/GEOS-Chem system was tested for scalability and performance with a tropospheric oxidant-aerosol simulation (120 coupled species, 66 transported tracers) using 48-240 cores and MPI parallelization. Numerical experiments demonstrate that the GEOS-Chem chemistry module scales efficiently for the number of processors tested. Although inclusion of atmospheric chemistry in ESMs is computationally expensive, the excellent scalability of the chemistry module means that the relative cost goes down with increasing number of MPI processes.

  13. A semi-empirical thermodynamic formalism for high-pressure aqueous silicate solutions in the model system K2O-Na2O-CaO-MgO-Al2O3-SiO2-H2O-CO2, a first approach

    NASA Astrophysics Data System (ADS)

    Schertl, H.; Burchard, M.; Hertwig, A.; Maresch, W. V.

    2012-12-01

    The results of experimental solubility determinations in aqueous solutions at high pressures up to 5 GPa are often difficult to gauge with respect to precision and accuracy, because of the potential uncertainties inherent in the available experimental approaches. Existing models of aqueous silicate solutions at low pressures are either unsuitable for extrapolation beyond 0.5 to 1.0 GPa or involve polynomial fits in which the fit parameters lack direct physical meaning. An approach described by Gerya et al. [1,2], based on statistical thermodynamics, allows aqueous silicate solutions to be described as mixtures of fictive oxide "components" together with water molecules in both clustered and "gas-like", i.e. unassociated, states. Burchard et al. [3] presented a first data set for fluids in the system CaO-SiO2-H2O, using the statistical thermodynamic formulation of Gerya et al [1,2] and extending it to include charged fluid species such as Ca2+, Ca(OH)+, Ca(OH)2, OH- and H+. We have now further developed the data set of Burchard et al. [3] by including carbonic fluid species and extending the model system to include MgO and Al2O3. In addition, initial progress has been made in including potassium and sodium model species. Solid phase data were obtained by mathematical conversion of existing thermodynamic mineral data into the semi-empirical form. With this semi-empirical data set calculations for simple, "wet" silicate rocks are now possible. We present applications to suites of jadeitites and jadeite-lawsonite-quartz rocks from the Rio San Juan serpentinite mélanges of the northern Dominican Republic. These rocks have crystallized from high-pressure aqueous fluids in a long-lived intra-oceanic subduction-zone environment at various times and at different P-T conditions (Schertl et al. [4]). The fluid-rock interactions leading to these spectacular rocks are still poorly understood. [1] Gerya et al. (2004) Phys. Chem. Minerals 31, 429-455; [2] Gerya et al. (2005) Eur

  14. Comment on "On the Lagrangian and Hamiltonian description of the damped linear harmonic oscillator" [J. Math. Phys. 48, 032701 (2007)

    NASA Astrophysics Data System (ADS)

    Bender, Carl M.; Gianfreda, Mariagiovanna; Hassanpour, Nima; Jones, Hugh F.

    2016-08-01

    In a remarkable paper Chandrasekar et al. showed that the (second-order constant-coefficient) classical equation of motion for a damped harmonic oscillator can be derived from a Hamiltonian having one degree of freedom. This paper gives a simple derivation of their result and generalizes it to the case of an nth-order constant-coefficient differential equation.

  15. Comments on “Thermal relic abundances of particles with velocity-dependent interactions” [Phys. Lett. B 687 (2010) 275

    NASA Astrophysics Data System (ADS)

    Iminniyaz, Hoernisa

    2013-06-01

    We reexamine the effect of kinetic decoupling on the relic density of the non-relativistic particles whose annihilation rate is increased by Sommerfeld enhancement. I claim that the result in Dent et al. (2010) [1] is wrong in the case of kinetic decoupling for small coupling constant α.

  16. Operational on-line coupled chemical weather forecasts for Europe with WRF/Chem

    NASA Astrophysics Data System (ADS)

    Hirtl, Marcus; Mantovani, Simone; Krüger, Bernd C.; Flandorfer, Claudia; Langer, Matthias

    2014-05-01

    Air quality is a key element for the well-being and quality of life of European citizens. Air pollution measurements and modeling tools are essential for the assessment of air quality according to EU legislation. The responsibilities of ZAMG as the national weather service of Austria include the support of the federal states and the public in questions connected to the protection of the environment in the frame of advisory and counseling services as well as expert opinions. ZAMG conducts daily Air-Quality forecasts using the on-line coupled model WRF/Chem. Meteorology is simulated simultaneously with the emissions, turbulent mixing, transport, transformation, and fate of trace gases and aerosols. The emphasis of the application is on predicting pollutants over Austria. Two domains are used for the simulations: the mother domain covers Europe with a resolution of 12 km, the inner domain includes the alpine region with a horizontal resolution of 4 km; 45 model levels are used in the vertical direction. The model runs 2 times per day for a period of 72 hours and is initialized with ECMWF forecasts. On-line coupled models allow considering two-way interactions between different atmospheric processes including chemistry (both gases and aerosols), clouds, radiation, boundary layer, emissions, meteorology and climate. In the operational set-up direct-, indirect and semi-direct effects between meteorology and air chemistry are enabled. The model is running on the HPCF (High Performance Computing Facility) of the ZAMG. In the current set-up 1248 CPUs are used. As the simulations need a big amount of computing resources, a method to safe I/O-time was implemented. Every MPI task writes all its output into the shared memory filesystem of the compute nodes. Once the WRF/Chem integration is finished, all split NetCDF-files are merged and saved on the global file system. The merge-routine is based on parallel-NetCDF. With this method the model runs about 30% faster on the SGI

  17. WRF-Chem Simulations of Aerosols and Anthropogenic Aerosol Radiative Forcing in East Asia

    SciTech Connect

    Gao, Yi; Zhao, Chun; Liu, Xiaohong; Zhang, Meigen; Leung, Lai-Yung R.

    2014-08-01

    This study aims to provide a first comprehensive evaluation of WRF-Chem for modeling aerosols and anthropogenic aerosol radiative forcing (RF) over East Asia. Several numerical experiments were conducted from November 2007 to December 2008. Comparison between model results and observations shows that the model can generally reproduce the observed spatial distributions of aerosol concentration, aerosol optical depth (AOD) and single scattering albedo (SSA) from measurements at different sites, including the relatively higher aerosol concentration and AOD over East China and the relatively lower AOD over Southeast Asia, Korean, and Japan. The model also depicts the seasonal variation and transport of pollutions over East Asia. Particulate matter of 10 um or less in the aerodynamic diameter (PM10), black carbon (BC), sulfate (SO42-), nitrate (NO3-) and ammonium (NH4+) concentrations are higher in spring than other seasons in Japan due to the pollutant transport from polluted area of East Asia. AOD is high over Southwest and Central China in winter, spring and autumn and over North China in summer while is low over South China in summer due to monsoon precipitation. SSA is lowest in winter and highest in summer. The model also captures the dust events at the Zhangye site in the semi-arid region of China. Anthropogenic aerosol RF is estimated to range from -5 to -20 W m-2 over land and -20 to -40 W m-2 over ocean at the top of atmosphere (TOA), 5 to 30 W m-2 in the atmosphere (ATM) and -15 to -40 W m-2 at the bottom (BOT). The warming effect of anthropogenic aerosol in ATM results from BC aerosol while the negative aerosol RF at TOA is caused by scattering aerosols such as SO4 2-, NO3 - and NH4+. Positive BC RF at TOA compensates 40~50% of the TOA cooling associated with anthropogenic aerosol.

  18. How wild is your model fire? Constraining WRF-Chem wildfire smoke simulations with satellite observations

    NASA Astrophysics Data System (ADS)

    Fischer, E. V.; Ford, B.; Lassman, W.; Pierce, J. R.; Pfister, G.; Volckens, J.; Magzamen, S.; Gan, R.

    2015-12-01

    Exposure to high concentrations of particulate matter (PM) present during acute pollution events is associated with adverse health effects. While many anthropogenic pollution sources are regulated in the United States, emissions from wildfires are difficult to characterize and control. With wildfire frequency and intensity in the western U.S. projected to increase, it is important to more precisely determine the effect that wildfire emissions have on human health, and whether improved forecasts of these air pollution events can mitigate the health risks associated with wildfires. One of the challenges associated with determining health risks associated with wildfire emissions is that the low spatial resolution of surface monitors means that surface measurements may not be representative of a population's exposure, due to steep concentration gradients. To obtain better estimates of ambient exposure levels for health studies, a chemical transport model (CTM) can be used to simulate the evolution of a wildfire plume as it travels over populated regions downwind. Improving the performance of a CTM would allow the development of a new forecasting framework that could better help decision makers estimate and potentially mitigate future health impacts. We use the Weather Research and Forecasting model with online chemistry (WRF-Chem) to simulate wildfire plume evolution. By varying the model resolution, meteorology reanalysis initial conditions, and biomass burning inventories, we are able to explore the sensitivity of model simulations to these various parameters. Satellite observations are used first to evaluate model skill, and then to constrain the model results. These data are then used to estimate population-level exposure, with the aim of better characterizing the effects that wildfire emissions have on human health.

  19. Feldspars Detected by ChemCam in Gale Crater with Implications for Future Martian Exploration

    NASA Astrophysics Data System (ADS)

    Gasda, P. J.; Carlson, E.; Wiens, R. C.; Bridges, J.; Sautter, V.; Cousin, A.; Maurice, S.; Gasnault, O.; Clegg, S. M.

    2015-12-01

    Feldspar is a common igneous mineral that can shed light on parent magma temperatures, pressures, and compositions. During the first 801 sols of the NASA Mars Science Laboratory mission, we have detected 125 possible feldspar grains using the ChemCam LIBS instrument. We analyzed spectra from successive laser shots at the same location and approximate whole rock compositions for each target. Feldspar-containing targets range from tephrite-basanite to trachyandesite. The most common feldspar type is andesine; no targets are >An60. Over 30% are anorthoclase, and ~10% have potassium contents up to Or60. Individual shot measurements in a single spot suggest some feldspars are zoned. Most of these rocks are either float or incorporated into conglomerates, and thus we do not know their provenance. Many of the samples may originate from the Gale crater walls, indicative of Southern Highland ancient crust. Some may also be flung from further away (e.g., emplaced by impact processes). Hence, these rocks may give us a general clue to the variety of evolved igneous materials on Mars. The ubiquity of feldspars at Gale suggests that they have been significantly underestimated for the Southern Highlands, if not for the whole of Mars. For example, significant abundance of andesitic feldspars in both the southern highland and northern lowlands of Mars would imply that Martian volcanism has produced a greater extent of evolved igneous materials to a greater degree than previously thought. Remote sensing instruments are insensitive to plagioclase due to dust cover, lack of exposures, or low feldspar FeO content. However, the Mars 2020 rover will be equipped with 3 new instruments, the arm-mounted SHERLOC Raman, PIXL μXRF, and the mast-mounted SuperCam combined Raman-LIBS instruments, which should help characterize Martian feldspars. Additionally, the SuperCam instrument plans to include three feldspars in its suite of 20+ onboard standards to improve feldspar chemical analysis.

  20. WRF/Chem Analyses and Comparisons With In Situ, Aircraft and Satellite Data During MILAGRO

    NASA Astrophysics Data System (ADS)

    Zhang, Y.; Dubey, M. K.; Olsen, S.; Chylek, P.; Fast, J. D.; Tie, X.; de Foy, B.; Molina, L. T.; Boersma, K. F.; Millet, D. B.; Jacob, D. J.

    2006-12-01

    During March 2006, the Megacity Initiative: Local and Global Research Observations (MILAGRO) field campaign was conducted over the Mexico City area in collaboration with several national and international agencies. The main objective of MILAGRO was to conduct measurements of Mexico City gaseous pollutants (CO, O3, NOx, SO2, etc.) and aerosol particles (PM2.5, PM10), and to study the atmospheric processes leading to the formation of secondary aerosols from precursor gases, and the transport and transformation of these gases and aerosols on local, regional, and global scales. Coordinated aircraft-based and ground-based measurements were made during MILAGRO supported by extensive satellite observations and modeling activities at various scales. The goal of this study is to examine and compare fully coupled WRF/Chem (Weather Research and Forecasting Chemistry) model simulations at 3-km resolution with in situ, aircraft and satellite data during MILAGRO. Emissions inventories from NCAR and PNNL are used for this study. Preliminary analyses suggest that the model simulations during workdays agree reasonably well with observations in terms of pollutant concentrations and diurnal cycles when the PNNL emissions inventory is used; however, the model tends to overestimate the pollutant concentrations when using the NCAR emissions inventory. On weekends and holidays, appreciable discrepancies are noted between the model simulations and observations using either of the emissions inventories, pointing to the need for weekend and workday specific emissions inventories. Work is underway to constrain Mexico City emissions using formaldehyde (HCHO) and NO2 measurements from the Ozone Monitoring Instrument (OMI) on NASA's EOS-Aura satellite. In this study, we will also discuss emissions control strategies for alleviating pollution problems in Mexico City based on model sensitivity results.

  1. Mixed waste treatment using the ChemChar thermolytic detoxification technique

    SciTech Connect

    Kuchynka, D.

    1995-12-31

    The diversity of mixed waste matrices contained at Department of Energy sites that require treatment preclude a single, universal treatment technology capable of handling sludges, solids, heterogeneous debris, aqueous and organic liquids and soils. Versatility of the treatment technology, volume reduction and containment of the radioactive component of the mixed waste streams are three criteria to be considered when evaluating potential treatment technologies. The ChemChar thermolytic detoxification process being developed under this R and D contract is a thermal, chemically reductive technology that converts the organic portion of a mixed waste stream to an energy-rich synthesis gas while simultaneously absorbing volatile inorganic species (metals and acid gases) on a macroporous, carbon-based char. The latter is mixed with the waste stream prior to entering the reactor. Substoichiometric amounts of oxidant are fed into the top portion of the cylindrical reactor generating a thin, radial thermochemical reaction zone. This zone generates all the necessary heat to promote the highly endothermic reduction of the organic components in the waste in the lower portion of the reactor, producing, principally, hydrogen and carbon monoxide. The solid by-product is a regenerated carbon char that, depending on the inorganic loading, is capable for reuse. The in situ scrubbing of contaminants by the char within the reactor coupled with a char filter for final polishing produce an exceptionally clean synthesis gas effluent suitable for on-site generation of heat, steam or electricity. Despite the elevated temperatures in the thermochemical reaction zone, the reductive nature of the process precludes formation of nitrogen oxides and halogenated organic compound by-products.

  2. Performance of WRF-Chem over Indian region: Comparison with measurements

    NASA Astrophysics Data System (ADS)

    Govardhan, Gaurav; Nanjundiah, Ravi S.; Satheesh, S. K.; Krishnamoorthy, K.; Kotamarthi, V. R.

    2015-06-01

    The aerosol mass concentrations over several Indian regions have been simulated using the online chemistry transport model, WRF-Chem, for two distinct seasons of 2011, representing the pre-monsoon (May) and post-monsoon (October) periods during the Indo-US joint experiment `Ganges Valley Aerosol Experiment (GVAX)'. The simulated values were compared with concurrent measurements. It is found that the model systematically underestimates near-surface BC mass concentrations as well as columnar Aerosol Optical Depths (AODs) from the measurements. Examining this in the light of the model-simulated meteorological parameters, we notice the model overestimates both planetary boundary layer height (PBLH) and surface wind speeds, leading to deeper mixing and dispersion and hence lower surface concentrations of aerosols. Shortcoming in simulating rainfall pattern also has an impact through the scavenging effect. It also appears that the columnar AODs are influenced by the unrealistic emission scenarios in the model. Comparison with vertical profiles of BC obtained from aircraft-based measurements also shows a systematic underestimation by the model at all levels. It is seen that concentration of other aerosols, viz., dust and sea-salt are closely linked with meteorological conditions prevailing over the region. Dust is higher during pre-monsoon periods due to the prevalence of north-westerly winds that advect dust from deserts of west Asia into the Indo-Gangetic plain. Winds and rainfall influence sea-salt concentrations. Thus, the unrealistic simulation of wind and rainfall leads to model simulated dust and sea-salt also to deviate from the real values; which together with BC also causes underperformance of the model with regard to columnar AOD. It appears that for better simulations of aerosols over Indian region, the model needs an improvement in the simulation of the meteorology.

  3. Comment on ``Barut-Girardello and Klauder-Perelomov coherent states for the Kravchuk functions'' [J. Math. Phys. 48, 112106 (2007)

    NASA Astrophysics Data System (ADS)

    Fakhri, H.; Dehghani, A.

    2008-04-01

    We call attention to the misconstructions in a paper recently published in this journal [A. Chenaghlou and O. Faizy, J. Math. Phys. 48, 112106 (2007)]. It is shown that the constructed Barut-Girardello coherent states are problematic from the view points of the definition and the measure. The claimed coherencies for the Kravchuk functions cannot actually exist.

  4. Comment on 'Wave functions for a Duffin-Kemmer-Petiau particle in a time-dependent potential' [J. Math. Phys. 48, 073515 (2007)

    SciTech Connect

    Castro, L. B.; Castro, A. S. de

    2010-03-15

    It is shown that the paper 'Wave functions for a Duffin-Kemmer-Petiau particle in a time-dependent potential' by Merad and Bensaid [J. Math. Phys. 48, 073515 (2007)] is not correct in using inadvertently a non-Hermitian Hamiltonian in a formalism that does require Hermitian Hamiltonians.

  5. Structural Key Bit Occurrence Frequencies and Dependencies in PubChem and Their Effect on Similarity Searches.

    PubMed

    Chen, Nelson G; Golovlev, Val

    2013-04-01

    Little published literature exists on the 881 bit structural keys used by PubChem for categorizing and comparing the compounds present in its database. We characterized these structural keys by examining their frequencies of occurrence within the PubChem compound database. In addition, bit dependencies, defined as the universal presence of a bit given the presence of another, were determined. We show that the vast majority of bits are rarely set and that substantial numbers of dependencies exist. A comparison of similarity searches with five United States Food and Drug Administration approved drugs as reference compounds using the full structural keys versus a variant in which all dependent bits were removed was performed using the Tanimoto coefficient. These bit dependencies not only affect similarity scores, but also alter the compounds returned in similarity searching. Judicious selection of bits is needed to maintain sufficient ability to differentiate related compounds.

  6. Accurate interatomic potentials for Ni, Al and Ni/sub 3/Al

    SciTech Connect

    Voter, A.F.; Chen, Shao Ping

    1986-01-01

    To obtain meaningful results from atomistic simulations of materials, the interatomic potentials must be capable of reproducing the thermodynamic properties of the system of interest. Pairwise potentials have known deficiencies that make them unsuitable for quantitative investigations of defective regions such as crack tips and free surfaces. Daw and Baskes (Phys. Rev. B 29, 6443 (1984)) have shown that including a local ''volume'' term for each atom gives the necessary many-body character without the severe computational dependence of explicit n-body potential terms. Using a similar approach, we have fit an interatomic potential to the Ni/sub 3/Al alloy system. This potential can treat diatomic Ni/sub 2/, diatomic Al/sub 2/, fcc Ni, fcc Al and L1/sub 2/ Ni/sub 3/Al on an equal footing. Details of the fitting procedure are presented, along with the calculation of some properties not included in the fit.

  7. ChemCam analyses of the Pahrump Hills sediments in the context of other sediments analysed by the Curiosity rover

    NASA Astrophysics Data System (ADS)

    Mangold, N.; Forni, O.; Blaney, D. L.; Milliken, R.; Nachon, M.; Le Deit, L.; Gasnault, O.; Clegg, S.; Fisk, M.; Grotzinger, J.; Hurowitz, J.; Kah, L. C.; Le Mouélic, S.; McLennan, S.; Maurice, S.; Stack, K.; Sumner, D. Y.; Wiens, R. C.; MSL Team

    2015-10-01

    We report the results of ChemCam observations at the location of Pahrump Hills, analysed by the rover during the end of 2014 and beginning of 2015. Although Pahrump Hills sediment compositions are overall close to that of the coarser conglomerates analysed earlier by the rover, these observations show a strong variability in texture and composition, suggesting variations in source material and a complex aqueous history.

  8. UniChem: extension of InChI-based compound mapping to salt, connectivity and stereochemistry layers.

    PubMed

    Chambers, Jon; Davies, Mark; Gaulton, Anna; Papadatos, George; Hersey, Anne; Overington, John P

    2014-12-01

    UniChem is a low-maintenance, fast and freely available compound identifier mapping service, recently made available on the Internet. Until now, the criterion of molecular equivalence within UniChem has been on the basis of complete identity between Standard InChIs. However, a limitation of this approach is that stereoisomers, isotopes and salts of otherwise identical molecules are not considered as related. Here, we describe how we have exploited the layered structural representation of the Standard InChI to create new functionality within UniChem that integrates these related molecular forms. The service, called 'Connectivity Search' allows molecules to be first matched on the basis of complete identity between the connectivity layer of their corresponding Standard InChIs, and the remaining layers then compared to highlight stereochemical and isotopic differences. Parsing of Standard InChI sub-layers permits mixtures and salts to also be included in this integration process. Implementation of these enhancements required simple modifications to the schema, loader and web application, but none of which have changed the original UniChem functionality or services. The scope of queries may be varied using a variety of easily configurable options, and the output is annotated to assist the user to filter, sort and understand the difference between query and retrieved structures. A RESTful web service output may be easily processed programmatically to allow developers to present the data in whatever form they believe their users will require, or to define their own level of molecular equivalence for their resource, albeit within the constraint of identical connectivity. PMID:25221628

  9. Data mining PubChem using a support vector machine with the Signature molecular descriptor: classification of factor XIa inhibitors.

    PubMed

    Weis, Derick C; Visco, Donald P; Faulon, Jean-Loup

    2008-11-01

    The amount of high-throughput screening (HTS) data readily available has significantly increased because of the PubChem project (http://pubchem.ncbi.nlm.nih.gov/). There is considerable opportunity for data mining of small molecules for a variety of biological systems using cheminformatic tools and the resources available through PubChem. In this work, we trained a support vector machine (SVM) classifier using the Signature molecular descriptor on factor XIa inhibitor HTS data. The optimal number of Signatures was selected by implementing a feature selection algorithm of highly correlated clusters. Our method included an improvement that allowed clusters to work together for accuracy improvement, where previous methods have scored clusters on an individual basis. The resulting model had a 10-fold cross-validation accuracy of 89%, and additional validation was provided by two independent test sets. We applied the SVM to rapidly predict activity for approximately 12 million compounds also deposited in PubChem. Confidence in these predictions was assessed by considering the number of Signatures within the training set range for a given compound, defined as the overlap metric. To further evaluate compounds identified as active by the SVM, docking studies were performed using AutoDock. A focused database of compounds predicted to be active was obtained with several of the compounds appreciably dissimilar to those used in training the SVM. This focused database is suitable for further study. The data mining technique presented here is not specific to factor XIa inhibitors, and could be applied to other bioassays in PubChem where one is looking to expand the search for small molecules as chemical probes.

  10. Analysis of the WRF-Chem simulations contributing to the AQMEII-Phase II exercise with respect to aerosol impact on precipitation

    NASA Astrophysics Data System (ADS)

    Werhahn, Johannes; Balzarini, Allessandra; Baró, Roccio; Curci, Gabriele; Forkel, Renate; Hirtl, Marcus; Honzak, Luka; Jiménez-Guerrero, Pedro; Langer, Matthias; Lorenz, Christof; Pérez, Juan L.; Pirovano, Guido; San José, Roberto; Tuccella, Paolo; Žabkar, Rahela

    2014-05-01

    Simulated feedback effects between aerosol concentrations and meteorological variables and on pollutant distributions are expected to depend on model configuration and the meteorological situation. In order to quantity these effects the second phase of the AQMEII (Air Quality Model Evaluation International Initiative; http://aqmeii.jrc.ec.europa.eu/) model inter-comparison exercise focused on online coupled meteorology-chemistry models. Among others, seven of the participating groups contributed simulations with WRF-Chem (Grell et al., 2005) for Europe. According to the common simulation strategy for AQMEII phase 2, the entire year 2010 was simulated as a sequence of 2-day time slices. For better comparability, the seven groups using WRF-Chem applied the same grid spacing of 23 km and shared common processing of initial and boundary conditions as well as anthropogenic and fire emissions. The simulations differ by the chosen chemistry option, aerosol module, cloud microphysics, and by the degree of aerosol-meteorology feedback that was considered. Results from this small ensemble are analyzed with respect to the effect of the different degrees of aerosol-meteorology feedback, i.e. no aerosol feedback, direct aerosol effect, and direct plus indirect aerosol effect, on large scale precipitation. Simulated precipitation fields were compared against daily precipitation observations as given by E-OBS 25 km resolution gridded dataset from the EU-FP6 project ENSEMBLES (http://ensembles-eu.metoffice.com) and the data providers in the ECA&D project (http://www.ecad.eu). As expected, a first analysis confirms that the average impact of aerosol feedback is only very small on the considered spatial and temporal scale, i.e. due to the fact that initial meteorological conditions were taken every 3rd day from a one day non-feedback spin-up run. However, the analysis of the correlations between simulation and observations for the first and the second day indicates for some

  11. Chemistry of Chem-Lon 601 (PW) polyimide and its use temperature in Celion 3K graphite cloth composites

    SciTech Connect

    Scola, D.A.; Brunette, C.M.

    1987-04-01

    Chem-Lon 601 (PW) polyimide resin is considered to be the product of 4,4'-carbonyl bis(N-carboxypentamethylene) phthalamide and 4,4-oxydianiline via an exchange condensation reaction. In recent studies, it has been suggested that this material is capable of 316 C applications similar to other commercial polyimides, PMR-15 and Thermid 600, but with considerable improvement in processing characteristics. In present studies, the chemical changes, solubility characteristics, and weight changes over the temperature range RT-316 C were explored. The thermal, rheological, and mechanical properties of Celion 3K/Chem-Lon 601 composites were also examined. The results of this investigation, as they relate to chemistry and the material use temperature, are described in this paper. Based on this work, Chem-Lon 601 is a thermoplastic poly(imide-amide) resin material with a glass transition temperature of approximately 225 C and melt temperature of approximately 320 C, with applications in the 200 to 225 C region.

  12. The ChemCam Remote Micro-Imager at Gale crater: Review of the first year of operations on Mars

    NASA Astrophysics Data System (ADS)

    Le Mouélic, S.; Gasnault, O.; Herkenhoff, K. E.; Bridges, N. T.; Langevin, Y.; Mangold, N.; Maurice, S.; Wiens, R. C.; Pinet, P.; Newsom, H. E.; Deen, R. G.; Bell, J. F.; Johnson, J. R.; Rapin, W.; Barraclough, B.; Blaney, D. L.; Deflores, L.; Maki, J.; Malin, M. C.; Pérez, R.; Saccoccio, M.

    2015-03-01

    The Mars Science Laboratory rover, "Curiosity" landed near the base of a 5 km-high mound of layered material in Gale crater. Mounted on the rover mast, the ChemCam instrument is designed to remotely determine the composition of soils and rocks located a few meters from the rover, using a Laser-Induced Breakdown Spectrometer (LIBS) coupled to a Remote Micro-Imager (RMI). We provide an overview of the diverse imaging investigations that were carried out by ChemCam's RMI during the first year of operation on Mars. 1182 individual panchromatic RMI images were acquired from Sol 10 to Sol 360 to document the ChemCam LIBS measurements and to characterize soils, rocks and rover hardware. We show several types of derived imaging products, including mosaics of images taken before and after laser shots, difference images to enhance the most subtle laser pits, merges with color Mastcam-100 images, micro-topography using the Z-stack technique, and time lapse movies. The very high spatial resolution of RMI is able to resolve rock textures at sub-mm scales, which provides clues regarding the origin (igneous versus sedimentary) of rocks, and to reveal information about their diagenetic and weathering evolution. In addition to its scientific value over the range accessible by LIBS (1-7 m), we also show that RMI can also serve as a powerful long distance reconnaissance tool to characterize the landscape at distances up to several kilometers from the rover.

  13. Development and Performance of the Modularized, High-performance Computing and Hybrid-architecture Capable GEOS-Chem Chemical Transport Model

    NASA Astrophysics Data System (ADS)

    Long, M. S.; Yantosca, R.; Nielsen, J.; Linford, J. C.; Keller, C. A.; Payer Sulprizio, M.; Jacob, D. J.

    2014-12-01

    The GEOS-Chem global chemical transport model (CTM), used by a large atmospheric chemistry research community, has been reengineered to serve as a platform for a range of computational atmospheric chemistry science foci and applications. Development included modularization for coupling to general circulation and Earth system models (ESMs) and the adoption of co-processor capable atmospheric chemistry solvers. This was done using an Earth System Modeling Framework (ESMF) interface that operates independently of GEOS-Chem scientific code to permit seamless transition from the GEOS-Chem stand-alone serial CTM to deployment as a coupled ESM module. In this manner, the continual stream of updates contributed by the CTM user community is automatically available for broader applications, which remain state-of-science and directly referenceable to the latest version of the standard GEOS-Chem CTM. These developments are now available as part of the standard version of the GEOS-Chem CTM. The system has been implemented as an atmospheric chemistry module within the NASA GEOS-5 ESM. The coupled GEOS-5/GEOS-Chem system was tested for weak and strong scalability and performance with a tropospheric oxidant-aerosol simulation. Results confirm that the GEOS-Chem chemical operator scales efficiently for any number of processes. Although inclusion of atmospheric chemistry in ESMs is computationally expensive, the excellent scalability of the chemical operator means that the relative cost goes down with increasing number of processes, making fine-scale resolution simulations possible.

  14. Calibration of the Fluorine, Chlorine and Hydrogen Content of Apatites With the ChemCam LIBS Instrument

    NASA Technical Reports Server (NTRS)

    Meslin, P.-Y.; Cicutto, L.; Forni, O.; Drouet, C.; Rapin, W.; Nachon, M.; Cousin, A.; Blank, J. G.; McCubbin, F. M.; Gasnault, O.; Newsom, H.; Mangold, N.; Schroeder, S.; Sautter, V.; Maurice, S.; Wiens, R. C.

    2016-01-01

    Determining the composition of apatites is important to understand the behavior of volatiles during planetary differentiation. Apatite is an ubiquitous magmatic mineral in the SNC meteorites. It is a significant reservoir of halogens in these meteorites and has been used to estimate the halogen budget of Mars. Apatites have been identified in sandstones and pebbles at Gale crater by ChemCam, a Laser-Induced Breakdown Spectroscometer (LIBS) instrument onboard the Curiosity rover. Their presence was inferred from correlations between calcium, fluorine (using the CaF molecular band centered near 603 nm, whose detection limit is much lower that atomic or ionic lines and, in some cases, phosphorus (whose detection limit is much larger). An initial quantification of fluorine, based on fluorite (CaF2)/basalt mixtures and obtained at the LANL laboratory, indicated that the excess of F/Ca (compared to the stoichiometry of pure fluorapatites) found on Mars in some cases could be explained by the presence of fluorite. Chlorine was not detected in these targets, at least above a detection limit of 0.6 wt% estimated from. Fluorapatite was later also detected by X-ray diffraction (with CheMin) at a level of approx.1wt% in the Windjana drill sample (Kimberley area), and several points analyzed by ChemCam in this area also revealed a correlation between Ca and F. The in situ detection of F-rich, Cl-poor apatites contrasts with the Cl-rich, F-poor compositions of apatites found in basaltic shergottites and in gabbroic clasts from the martian meteorite NWA 7034, which were also found to be more Cl-rich than apatites from basalts on Earth, the Moon, or Vesta. The in situ observations could call into question one of the few possible explanations brought forward to explain the SNC results, namely that Mars may be highly depleted in fluorine. The purpose of the present study is to refine the calibration of the F, Cl, OH and P signals measured by the ChemCam LIBS instrument, initiated

  15. Modeling of the chemical composition of fine particulate matter: Development and performance assessment of EASYWRF-Chem

    NASA Astrophysics Data System (ADS)

    Mendez, M.; Lebègue, P.; Visez, N.; Fèvre-Nollet, V.; Crenn, V.; Riffault, V.; Petitprez, D.

    2016-03-01

    The European emission Adaptation SYstem for the WRF-Chem model (EASYWRF-Chem) has been developed to generate chemical information supporting the WRF-Chem requirements from any emission inventory based on the CORINAIR methodology. Using RADM2 and RACM2 mechanisms, "emission species" are converted into "model species" thanks to the SAPRC methodology for gas phase pollutant and the PM10 and PM2.5 fractions. Furthermore, by adapting US EPA PM2.5 profiles, the processing of aerosol chemical speciation profiles separates the unspeciated PM2.5 emission into five chemical families: sulfates, nitrates, elemental carbon, organic aerosol and unspeciated aerosol. The evaluation of the model has been performed by separately comparing model outcomes with (i) meteorological measurements; (ii) NO2, O3, PM10 and PM2.5 mass concentrations from the regional air quality monitoring network; (iii) hourly-resolved data from four field campaign measurements, in winter and in summer, on two sites in the French northern region. In the latter, a High Resolution - Time of Flight - Aerosol Mass Spectrometer (HR-ToF-AMS) provided non-refractory PM1 concentrations of sulfate, nitrate and ammonium ions as well as organic matter (OM), while an aethalometer provided black carbon (BC) concentrations in the PM2.5 fraction. Meteorological data (temperature, wind, relative humidity) are well simulated for all the time series data except for specific events as wind direction changes or rainfall. For particulate matter, results are presented by considering firstly the total mass concentration of PM2.5 and PM10. EASYWRF-Chem simulations overestimated the PM10 mass concentrations by + 22% and + 4% for summer and winter periods respectively, whereas for the finer PM2.5 fraction, mass concentrations were overestimated by + 20% in summer and underestimated by - 13% in winter. Simulated sulfate concentrations were underestimated and nitrate concentrations were overestimated but hourly variations were well

  16. On the equivalence of LIST and DIIS methods for convergence acceleration

    SciTech Connect

    Garza, Alejandro J.; Scuseria, Gustavo E.

    2015-04-28

    Self-consistent field extrapolation methods play a pivotal role in quantum chemistry and electronic structure theory. We, here, demonstrate the mathematical equivalence between the recently proposed family of LIST methods [Wang et al., J. Chem. Phys. 134, 241103 (2011); Y. K. Chen and Y. A. Wang, J. Chem. Theory Comput. 7, 3045 (2011)] and the general form of Pulay’s DIIS [Chem. Phys. Lett. 73, 393 (1980); J. Comput. Chem. 3, 556 (1982)] with specific error vectors. Our results also explain the differences in performance among the various LIST methods.

  17. Overview of the diagenetic features analyzed by ChemCam onboard Curiosity

    NASA Astrophysics Data System (ADS)

    Mangold, N.; Forni, O.; Nachon, M.; Blaney, D. L.; Wiens, R. C.; Kah, L. C.; Kronyak, R. E.; Clegg, S. M.; Cousin, A.; Fisk, M. R.; Gasnault, O.; Grotzinger, J. P.; Lanza, N.; Lasue, J.; Le Deit, L.; Le Mouelic, S.; Maurice, S.; Meslin, P. Y.; Rapin, W.; Newsom, H. E.; Sumner, D. Y.

    2015-12-01

    The Curiosity rover has encountered a variety of sedimentary rocks with significant variations in both texture and composition. Most of the sandstones and mudstones are interpreted as having been deposited in a fluvio-lacustrine environment, as analyzed in details in the waypoints named Yellowknife Bay, Kimberley and Pahrump. All of these sediments have been crossed by diagenetic features of different composition. Light-toned Ca-sulfate veins observed initially at Yellowknife Bay were observed along the traverse, and in high density at the Pahrump location. As they appear in all sediments and show straight fractures, they correspond to late-stage diagenetic features, due to fluid circulation, with fractures probably due to hydraulic stress at depth. In contrast to light-toned veins, earlier-stage diagenetic features have shown variable composition in the three areas. At Yellowknife Bay, raised ridges display enriched Mg proportion, probably linked to Mg-clay whereas outcrops at Kimberley display fracture fills enriched in Mn and Zn. Pahrump displays a large variety of diagenetic features distinct from these previous examples. Mg-enriched concretions contain S and abundant Ni. Mg enrichments have also been observed in resistant zones along fractures and in resistant layers. Locally concretions also display high Fe, S-bearing material interpreted as Fe-sulfate, probably jarosite. A special location named Garden City at the top of the Parhump sequence displays a complex area with light-toned veins surrounded by darker veins. The latter display strong Ca signatures correlated with F, interpreted as fluorite. No C or S emissions were observed that could alternatively explain the high Ca abundance by carbonates or sulfates. The dark tone of the F-bearing minerals may be due to the presence of Fe. These specific dark veins could derive from the leaching of F-apatite, a mineral that has been observed both in the sandstones and in some of the igneous clasts analyzed by Chem

  18. WRF-Chem simulations of aerosols and anthropogenic aerosol radiative forcing in East Asia

    NASA Astrophysics Data System (ADS)

    Gao, Yi; Zhao, Chun; Liu, Xiaohong; Zhang, Meigen; Leung, L. Ruby

    2014-08-01

    This study aims to provide a first comprehensive evaluation of WRF-Chem for modeling aerosols and anthropogenic aerosol radiative forcing (RF, including direct, semi-direct and indirect forcing) over East Asia. Several numerical experiments were conducted from November 2007 to December 2008. Comparison between model results and observations shows that the model can generally reproduce the observed spatial distributions of aerosol concentration, aerosol optical depth (AOD) and single scattering albedo (SSA) from measurements at many sites, including the relatively higher aerosol concentration and AOD over East China and the relatively lower AOD over Southeast Asia, Korea, and Japan. The model also depicts the seasonal variation and transport of pollutions over East Asia. Particulate matter of 10 μm or less in the aerodynamic diameter (PM10), black carbon (BC), sulfate (SO42-), nitrate (NO3-) and ammonium (NH4+) concentrations are higher in spring than other seasons in Japan, which indicates the possible influence of pollutant transport from polluted area of East Asia. The model underestimates SO42- and organic carbon (OC) concentrations over mainland China by about a factor of 2, while overestimates NO3- concentration in autumn along the Yangtze River. The model captures the dust events at the Zhangye site in the semi-arid region of China. AOD is high over Southwest and Central China in winter and spring and over North China in winter, spring and summer while is low over South China in summer due to monsoon precipitation. SSA is lowest in winter and highest in summer. Anthropogenic aerosol RF is estimated to range from -5 to -20 W m-2 over land and -20 to -40 W m-2 over adjacent oceans at the top of atmosphere (TOA), 5-30 W m-2 in the atmosphere (ATM) and -15 to -40 W m-2 at the bottom (BOT). The warming effect of anthropogenic aerosol in ATM results from BC aerosol while the negative aerosol RF at TOA is caused by scattering aerosols such as SO42-, NO3- and NH4

  19. Al Composites

    NASA Astrophysics Data System (ADS)

    Chandanayaka, Tharaka; Azarmi, Fardad

    2014-05-01

    In the present study, cold spraying technique was used to fabricate a metal matrix composite (MMC) that consists of Ni matrix and 20 vol.% Ni3Al particles at two different particle sizes as reinforcement. This study intends to investigate the effect of reinforcement particle size on microstructural and mechanical properties of cold sprayed MMCs. Two different Ni3Al powders with nominal particle size of -45 to +5 and +45 to 100 μm were used as reinforcement in this study. Cold sprayed Ni-Ni3Al samples were subjected to the microstructural observation and characterization prior to any mechanical testing. Then, samples were tested using nano-indentation, Knoop hardness, Vickers hardness, and Resonance frequency to evaluate their mechanical properties. No significant changes were observed in microstructural characteristics due to different particle sizes. The results obtained from a variety of mechanical testings indicated that the increasing reinforcement particle size resulted in the slight reduction of mechanical properties such as elastic modulus and hardness in cold sprayed MMCs. The mechanical interlock between deposited particles defines the bonding strength in cold sprayed samples. Small size particles have a higher velocity and impact resulting in stronger interlock between deformed particles.

  20. A Case Study in Competitive Technical and Market Intelligence Support and Lessons Learned for the uChemLab LDRD Grand Challenge Project

    SciTech Connect

    SOUTHWELL, EDWIN T.; GARCIA, MARIE L.; MEYERS, CHARLES E.

    2001-11-01

    The {mu}ChemLab{trademark} Laboratory Directed Research and Development (LDRD) Grand Challenge project began in October 1996 and ended in September 2000. The technical managers of the {mu}ChemLab{trademark} project and the LDRD office, with the support of a consultant, conducted a competitive technical and market demand intelligence analysis of the {mu}ChemLab{trademark}. The managers used this knowledge to make project decisions and course adjustments. CTI/MDI positively impacted the project's technology development, uncovered potential technology partnerships, and supported eventual industry partner contacts. CTI/MDI analysis is now seen as due diligence and the {mu}ChemLab{trademark} project is now the model for other Sandia LDRD Grand Challenge undertakings. This document describes the CTI/MDI analysis and captures the more important ''lessons learned'' of this Grand Challenge project, as reported by the project's management team.

  1. Response to “Comment on ‘Stationary self-focusing of Gaussian laser beam in relativistic thermal quantum plasma’” [Phys. Plasmas 21, 064701 (2014)

    SciTech Connect

    Patil, S. D.; Takale, M. V.

    2014-06-15

    Habibi and Ghamari have presented a Comment on our paper [Phys. Plasmas 20, 072703 (2013)] by examining quantum dielectric response in thermal quantum plasma. They have modeled the relativistic self-focusing of Gaussian laser beam in cold and warm quantum plasmas and reported that self-focusing length does not change in both situations. In this response, we have reached the following important conclusions about the comment itself.

  2. Comment on “General rotating quantum vortex filaments in the low-temperature Svistunov model of the local induction approximation” [Phys. Fluids 26, 065105 (2014)

    SciTech Connect

    Hietala, Niklas Hänninen, Risto

    2014-11-15

    Van Gorder considers a formulation of the local induction approximation, which allows the vortex to move in the direction of the reference axis [“General rotating quantum vortex filaments in the low-temperature Svistunov model of the local induction approximation,” Phys. Fluids 26, 065105 (2014)]. However, in his analytical and numerical study he does not use it. A mistake in the torsion of a helical vortex is also corrected.

  3. Comment on ``Scattering length for fermionic alkali atoms". by S. Gautam and D. Angom, Eur. Phys. J. D 56, 173-179 (2010)

    NASA Astrophysics Data System (ADS)

    Ouerdane, H.; Jamieson, M. J.

    2010-04-01

    We suggest that Gautam and Angom [Eur. Phys. J. D 56, 173 (2010)] underestimated the influence of the van der Waals dispersion forces at long range on their calculated low energy scattering parameters and we provide numerical evidence in support. We also provide a simple proof of the relation between s-wave and p-wave scattering parameters and we comment briefly on the semiclassical formula derived by these authors.

  4. Application of WRF/Chem over East Asia: Part I. Model evaluation and intercomparison with MM5/CMAQ

    NASA Astrophysics Data System (ADS)

    Zhang, Yang; Zhang, Xin; Wang, Litao; Zhang, Qiang; Duan, Fengkui; He, Kebin

    2016-01-01

    In this work, the application of the online-coupled Weather Research and Forecasting model with chemistry (WRF/Chem) version 3.3.1 is evaluated over East Asia for January, April, July, and October 2005 and compared with results from a previous application of an offline model system, i.e., the Mesoscale Model and Community Multiple Air Quality modeling system (MM5/CMAQ). The evaluation of WRF/Chem is performed using multiple observational datasets from satellites and surface networks in mainland China, Hong Kong, Taiwan, and Japan. WRF/Chem simulates well specific humidity (Q2) and downward longwave and shortwave radiation (GLW and GSW) with normalized mean biases (NMBs) within 24%, but shows moderate to large biases for temperature at 2-m (T2) (NMBs of -9.8% to 75.6%) and precipitation (NMBs of 11.4-92.7%) for some months, and wind speed at 10-m (WS10) (NMBs of 66.5-101%), for all months, indicating some limitations in the YSU planetary boundary layer scheme, the Purdue Lin cloud microphysics, and the Grell-Devenyi ensemble scheme. WRF/Chem can simulate the column abundances of gases reasonably well with NMBs within 30% for most months but moderately to significantly underpredicts the surface concentrations of major species at all sites in nearly all months with NMBs of -72% to -53.8% for CO, -99.4% to -61.7% for NOx, -84.2% to -44.5% for SO2, -63.9% to -25.2% for PM2.5, and -68.9% to 33.3% for PM10, and aerosol optical depth in all months except for October with NMBs of -38.7% to -16.2%. The model significantly overpredicts surface concentrations of O3 at most sites in nearly all months with NMBs of up to 160.3% and NO3- at the Tsinghua site in all months. Possible reasons for large underpredictions include underestimations in the anthropogenic emissions of CO, SO2, and primary aerosol, inappropriate vertical distributions of emissions of SO2 and NO2, uncertainties in upper boundary conditions (e.g., for O3 and CO), missing or inaccurate model representations (e

  5. Twelve-month, 12 km resolution North American WRF-Chem v3.4 air quality simulation: performance evaluation

    DOE PAGES

    Tessum, C. W.; Hill, J. D.; Marshall, J. D.

    2015-04-07

    We present results from and evaluate the performance of a 12-month, 12 km horizontal resolution year 2005 air pollution simulation for the contiguous United States using the WRF-Chem (Weather Research and Forecasting with Chemistry) meteorology and chemical transport model (CTM). We employ the 2005 US National Emissions Inventory, the Regional Atmospheric Chemistry Mechanism (RACM), and the Modal Aerosol Dynamics Model for Europe (MADE) with a volatility basis set (VBS) secondary aerosol module. Overall, model performance is comparable to contemporary modeling efforts used for regulatory and health-effects analysis, with an annual average daytime ozone (O3) mean fractional bias (MFB) of 12%more » and an annual average fine particulate matter (PM2.5) MFB of −1%. WRF-Chem, as configured here, tends to overpredict total PM2.5 at some high concentration locations and generally overpredicts average 24 h O3 concentrations. Performance is better at predicting daytime-average and daily peak O3 concentrations, which are more relevant for regulatory and health effects analyses relative to annual average values. Predictive performance for PM2.5 subspecies is mixed: the model overpredicts particulate sulfate (MFB = 36%), underpredicts particulate nitrate (MFB = −110%) and organic carbon (MFB = −29%), and relatively accurately predicts particulate ammonium (MFB = 3%) and elemental carbon (MFB = 3%), so that the accuracy in total PM2.5 predictions is to some extent a function of offsetting over- and underpredictions of PM2.5 subspecies. Model predictive performance for PM2.5 and its subspecies is in general worse in winter and in the western US than in other seasons and regions, suggesting spatial and temporal opportunities for future WRF-Chem model development and evaluation.« less

  6. Twelve-month, 12 km resolution North American WRF-Chem v3.4 air quality simulation: performance evaluation

    DOE PAGES

    Tessum, C. W.; Hill, J. D.; Marshall, J. D.

    2014-12-02

    We present results from and evaluate the performance of a 12 month, 12 km horizontal resolution air pollution simulation for the contiguous United States using the WRF-Chem (Weather Research and Forecasting with Chemistry) meteorology and chemical transport model (CTM). We employ the 2005 US National Emissions Inventory, the Regional Atmospheric Chemistry Mechanism (RACM), and the Modal Aerosol Dynamics Model for Europe (MADE) with a Volatility Basis Set (VBS) secondary aerosol module. Overall, model performance is comparable to contemporary models used for regulatory and health-effects analysis, with an annual average daytime ozone (O3) mean fractional bias (MFB) of 12% and anmore » annual average fine particulate matter (PM2.5) MFB of −1%. WRF-Chem, as configured here, tends to overpredict total PM2.5 at some high concentration locations, and generally overpredicts average 24 h O3 concentrations, with better performance at predicting average daytime and daily peak O3 concentrations. Predictive performance for PM2.5 subspecies is mixed: the model overpredicts particulate sulfate (MFB = 65%), underpredicts particulate nitrate (MFB = −110%) and organic carbon (MFB = −65%), and relatively accurately predicts particulate ammonium (MFB = 3%) and elemental carbon (MFB = 3%), so that the accuracy in total PM2.5 predictions is to some extent a function of offsetting over- and underpredictions of PM2.5 subspecies. Model predictive performance for PM2.5 and its subspecies is in general worse in winter and in the western US than in other seasons and regions, suggesting spatial and temporal opportunities for future WRF-Chem model development and evaluation.« less

  7. Nonlinear mapping technique for data visualization and clustering assessment of LIBS data: application to ChemCam data.

    PubMed

    Lasue, J; Wiens, R C; Stepinski, T F; Forni, O; Clegg, S M; Maurice, S

    2011-07-01

    ChemCam is a remote laser-induced breakdown spectroscopy (LIBS) instrument that will arrive on Mars in 2012, on-board the Mars Science Laboratory Rover. The LIBS technique is crucial to accurately identify samples and quantify elemental abundances at various distances from the rover. In this study, we compare different linear and nonlinear multivariate techniques to visualize and discriminate clusters in two dimensions (2D) from the data obtained with ChemCam. We have used principal components analysis (PCA) and independent components analysis (ICA) for the linear tools and compared them with the nonlinear Sammon's map projection technique. We demonstrate that the Sammon's map gives the best 2D representation of the data set, with optimization values from 2.8% to 4.3% (0% is a perfect representation), together with an entropy value of 0.81 for the purity of the clustering analysis. The linear 2D projections result in three (ICA) and five times (PCA) more stress, and their clustering purity is more than twice higher with entropy values about 1.8. We show that the Sammon's map algorithm is faster and gives a slightly better representation of the data set if the initial conditions are taken from the ICA projection rather than the PCA projection. We conclude that the nonlinear Sammon's map projection is the best technique for combining data visualization and clustering assessment of the ChemCam LIBS data in 2D. PCA and ICA projections on more dimensions would improve on these numbers at the cost of the intuitive interpretation of the 2D projection by a human operator.

  8. Nonlinear mapping technique for data visualization and clustering assessment of LIBS data: application to ChemCam data

    NASA Astrophysics Data System (ADS)

    Lasue, Jeremie; Wiens, Roger; Stepinski, Tom; Forni, Olivier; Clegg, Samuel; Maurice, Sylvestre; Chemcam Team

    2011-02-01

    ChemCam is a remote laser-induced breakdown spectroscopy (LIBS) instrument that will arrive on Mars in 2012, on-board the Mars Science Laboratory Rover. The LIBS technique is crucial to accurately identify samples and quantify elemental abundances at various distances from the rover. In this study, we compare different linear and nonlinear multivariate techniques to visualize and discriminate clusters in two dimensions (2D) from the data obtained with ChemCam. We have used principal components analysis (PCA) and independent components analysis (ICA) for the linear tools and compared them with the nonlinear Sammon's map projection technique. We demonstrate that the Sammon's map gives the best 2D representation of the data set, with optimization values from 2.8% to 4.3% (0% is a perfect representation), together with an entropy value of 0.81 for the purity of the clustering analysis. The linear 2D projections result in three (ICA) and five times (PCA) more stress, and their clustering purity is more than twice higher with entropy values about 1.8. We show that the Sammon's map algorithm is faster and gives a slightly better representation of the data set if the initial conditions are taken from the ICA projection rather than the PCA projection. We conclude that the nonlinear Sammon's map projection is the best technique for combining data visualization and clustering assessment of the ChemCam LIBS data in 2D. PCA and ICA projections on more dimensions would improve on these numbers at the cost of the intuitive interpretation of the 2D projection by a human operator.

  9. Simulations of the Holuhraun eruption 2014 with WRF-Chem and evaluation with satellite and ground based SO2 measurements

    NASA Astrophysics Data System (ADS)

    Hirtl, Marcus; Arnold-Arias, Delia; Flandorfer, Claudia; Maurer, Christian; Mantovani, Simone; Natali, Stefano

    2016-04-01

    Volcanic eruptions, with gas or/and particle emissions, directly influence our environment, with special significance when they either occur near inhabited regions or are transported towards them. In addition to the well-known affectation of air traffic, with large economic impacts, the ground touching plumes can lead directly to an influence of soil, water and even to a decrease of air quality. The eruption of Holuhraun in August 2014 in central Iceland is the country's largest lava and gas eruption since the Lakagígar eruption in 1783. Nevertheless, very little volcanic ash was produced. The main atmospheric threat from this event was the SO2 pollution that frequently violated the Icelandic National Air Quality Standards in many population centers. However, the SO2 affectation was not limited to Iceland but extended to mainland Europe. The on-line coupled model WRF-Chem is used to simulate the dispersion of SO2 for this event that affected the central European regions. The volcanic emissions are considered in addition to the anthropogenic and biogenic ground sources at European scale. A modified version of WRF-Chem version 4.1 is used in order to use time depending injection heights and mass fluxes which were obtained from in situ observations. WRF-Chem uses complex gas- (RADM2) and aerosol- (MADE-SORGAM) chemistry and is operated on a European domain (12 km resolution), and a nested grid covering the Alpine region (4 km resolution). The study is showing the evaluation of the model simulations with satellite and ground based measurement data of SO2. The analysis is conducted on a data management platform, which is currently developed in the frame of the ESA-funded project TAMP "Technology and Atmospheric Mission Platform": it provides comprehensive functionalities to visualize and numerically compare data from different sources (model, satellite and ground-measurements).

  10. Assessment of particulate accumulation climatology under inversions in Glacier Bay for the 2008 tourist season using WRF/Chem data

    NASA Astrophysics Data System (ADS)

    Pirhalla, Michael A.

    Each summer, roughly one million tourists come to Southeast Alaska aboard cruise ships to see the pristine landscape and wildlife. Tourism is an integral component in the economy for most of the towns and villages on the Alaska Panhandle. With ship emissions only modestly regulated, there have been some concerns regarding the potential environmental impacts that cruise ships have on air quality, wildlife, and visitor experience. Cruise ships travel to remote regions, and are frequently the only anthropogenic emissions source in federally protected parks, such as Glacier Bay National Park and Preserve. In the absence of winds and synoptic scale storm systems common in the Gulf of Alaska, temperature inversions frequently develop inside Glacier Bay due to radiative cooling influenced by the complex topography inside the park. Inversions act as a lid, and may trap pollutants from cruise-ship emissions depending on the meteorological conditions present. Since meteorological observations are sparse and frequently skewed to easily accessible locations, data from the Weather Research and Forecasting Model, coupled with a chemistry package (WRF/Chem), were used to examine the physical and chemical processes that are impossible to determine through direct observations. Model simulation data for 124 days during the 2008 tourist season (May 15 to September 15), including a cruise-ship emission inventory for all 225 cruise ship entries in Glacier Bay, was analyzed. Evaluation of WRF/Chem through meteorological observations reveals that the model accurately captures the synoptic conditions for most of the summer, despite problems with complex topography. WRF/Chem simulated quasi-multi-day inversion events, with strengths as high as 6.7 K (100 m)-1. Inversions were present in all grid-cell locations in Glacier Bay, with inversions occurring on average of 42% of the days during the tourist season. WRF/Chem was able to model PM 10 (particulate matter with diameter less than 10

  11. Chem-Prep PZT 95/5 for neutron generator applications : development of laboratory-scale powder processing operations.

    SciTech Connect

    Montoya, Ted V.; Moore, Roger Howard; Spindle, Thomas Lewis Jr.

    2003-12-01

    Chemical synthesis methods are being developed as a future source of PZT 95/5 powder for neutron generator voltage bar applications. Laboratory-scale powder processes were established to produce PZT billets from these powders. The interactions between calcining temperature, sintering temperature, and pore former content were studied to identify the conditions necessary to produce PZT billets of the desired density and grain size. Several binder systems and pressing aids were evaluated for producing uniform sintered billets with low open porosity. The development of these processes supported the powder synthesis efforts and enabled comparisons between different chem-prep routes.

  12. ChemCam at Gale Crater: Highlights and Discoveries from Three Years of Chemical Measurements on Mars

    NASA Astrophysics Data System (ADS)

    Blaney, Diana L.; Wiens, Roger; Maurice, Sylvestre; Gasnault, Olivier; Anderson, Ryan; Bridges, John; Bridges, Nathan; Clegg, Samuel; Clark, Benton; Ehlmann, Bethany; Dyar, Melinda D.; Fisk, Martin; Francis, Raymond; Fabre, Cecile; Forni, Olivier; Frydenvang, Jens; Johnson, Jeffery; Lanza, Nina; Leveille, Richard; Lasue, Jeremie; Le Deit, Laetitia; Mangold, Nicholas; Melikechi, Noureddine; Nachon, Marion; Newsom, Horton; Payre, Valerie; Rapin, William; Sautter, Violane; Vaniman, David; Grotzinger, John; Vasavad, Ashwin; Crisp, Joy

    2015-11-01

    ChemCam has undertaken a detailed chemical investigation of the rocks and soils at Gale crater over the last three years with over six thousand separate geochemical measurements. Recent recalibration of the ChemCam data using a new library of >350 geochemical standards has enabled increased elemental accuracies over a wider compositional range. The increased accuracy combined with ChemCam’s small spot size allows for the chemistry of mineral end members including feldspars, high silica, oxide rich grains to be identified. ChemCam has observed both sedimentary and igneous compositions. Igneous compositions are generally present in conglomerates and in float rocks. Compositions show a wide range of igneous chemistry ranging from basaltic to feldspar rich assemblages.Sedimentary rocks have a wide range of compositions reflecting both differences in chemical source regions and in depositional and diagenetic histories. The “Sheepbed” mudstones cluster around Martian average crustal compositions. The “Kimberley” outcrop showed enhanced potassium reaching concentrations up to ~6 wt% K2O. More recent observations in the Murray Formation at the base of Mt. Sharp reveal mudstones that are lower in magnesium and higher in silica and aluminum than the more basaltic mudstones previously investigated. Extremely high silica (75-85 wt%) deposits have also been identified. The high silica observations were associated with increased TiO2, While the Murray mudstones are generally low in magnesium, local enhancements in magnesium have also been noted associated with resistant facies in the outcrop. Chemical trends also indicate that iron oxide phases may also be present as cements. Sandstone facies with a mafic composition are also present. Veins in the unit also show a wide range of compositions indicating fluid chemistries rich in calcium sulfate, fluorine, magnesium and iron were present. Vein chemistry could be the result of distinct fluids migrating through from a

  13. Assessing regional scale predictions of aerosols, marine stratocumulus, and their interactions during VOCALS-REx using WRF-Chem

    SciTech Connect

    Yang, Qing; Gustafson, William I.; Fast, Jerome D.; Wang, Hailong; Easter, Richard C.; Morrison, H.; Lee, Y.- N.; Chapman, Elaine G.; Spak, S. N.; Mena-Carrasco, M. A.

    2011-12-02

    In the recent chemistry version (v3.3) of the Weather Research and Forecasting (WRF-Chem) model, we have coupled the Morrison double-moment microphysics scheme with interactive aerosols so that full two-way aerosol-cloud interactions are included in simulations. We have used this new WRF-Chem functionality in a study focused on assessing predictions of aerosols, marine stratocumulus clouds, and their interactions over the Southeast Pacific using measurements from the VAMOS Ocean-Cloud-Atmosphere-Land Study Regional Experiment (VOCALS-REx) and satellite retrievals. This study also serves as a detailed analysis of our WRF-Chem simulations contributed to the VOCALS model Assessment (VOCA) project. The WRF-Chem 31-day (October 15-November 16, 2008) simulation with aerosol-cloud interactions (AERO hereafter) is also compared to a simulation (MET hereafter) with fixed cloud droplet number concentrations assumed by the default in Morrison microphysics scheme with no interactive aerosols. The well-predicted aerosol properties such as number, mass composition, and optical depth lead to significant improvements in many features of the predicted stratocumulus clouds: cloud optical properties and microphysical properties such as cloud top effective radius, cloud water path, and cloud optical thickness, and cloud macrostructure such as cloud depth and cloud base height. These improvements in addition to the aerosol direct and semi-direct effects, in turn, feed back to the prediction of boundary-layer characteristics and energy budgets. Particularly, inclusion of interactive aerosols in AERO strengths temperature and humidity gradients within capping inversion layer and lowers the MBL depth by 150 m from that of the MET simulation. Mean top-of-the-atmosphere outgoing shortwave fluxes, surface latent heat, and surface downwelling longwave fluxes are in better agreement with observations in AERO, compared to the MET simulation. Nevertheless, biases in some of the simulated

  14. Comment on "Coherent interference in the resonant dissociative electron attachment to carbon monoxide"

    NASA Astrophysics Data System (ADS)

    Nag, Pamir; Nandi, Dhananjay

    2015-05-01

    In a recent article [Phys. Rev. A 88, 012708 (2013), 10.1103/PhysRevA.88.012708], Tian et al. claimed coherent interference among the various negative ion resonant states involved in the dissociative electron attachment (DEA) to carbon monoxide (CO) by investigating O- angular distribution using the anion velocity time-sliced map imaging technique. However, our recent detailed study [Phys. Chem. Chem. Phys. 17, 7130 (2015), 10.1039/C4CP05678G] on DEA to CO using the identical technique shows that the above claim can be questioned.

  15. Evaluation of the Importance of Wet Scavenging for the may 29, 2012 DC3 Severe Storm Case Using Results from Wrf-Chem Simulations

    NASA Astrophysics Data System (ADS)

    Bela, M. M.; Barth, M. C.; Toon, O.; Fried, A.; Morrison, H.; Pickering, K. E.; Cummings, K.; Li, Y.; Allen, D. J.; Manning, K.

    2013-12-01

    Deep convective thunderstorms affect the vertical distribution of chemical species through vertical transport, lightning-production of NOx, wet scavenging of soluble species as well as aqueous and ice chemistry. This work focuses on the May 29 Oklahoma thunderstorm from the DC3 (Deep Convective Clouds and Chemistry) field campaign. WRF-Chem simulations at cloud parameterizing scales (dx=15km) and cloud resolving scales (dx=3 and 1km) are conducted to investigate wet scavenging of soluble trace gases. Two different wet scavenging schemes are coupled to the Morrison microphysics scheme and MOZART chemistry. The first, based on Neu and Prather (ACP, 2012), tracks dissolved species in cloud droplets and precipitation and releases species to the gas phase from evaporating precipitation. However, it does not distinguish between precipitating liquid and ice, and species are completely retained upon hydrometeor freezing. The second, described in Barth et al. (JGR, 2001), tracks solute in individual liquid and frozen hydrometeors, and a new capability to specify the fraction of each species that is retained in ice upon hydrometeor freezing is added. The simulated meteorology, evaluated with the NEXRAD radar reflectivity, is shown to represent the structure and evolution of the storm, although the simulated storm triggers about an hour early, has a larger area of high reflectivity and extends further north than observed in NEXRAD. Vertical distributions of trace gases with varying solubilities within the storm and immediately surrounding the storm are compared with observations from the GV and DC-8 aircraft in storm inflow and outflow regions. Using the Neu and Prather scheme or using the Barth scheme with zero or complete ice retention, observed mean vertical profiles of some soluble species in outflow are better represented in the model with scavenging, while others are overly scavenged. Finally, sensitivity studies are conducted to determine ice retention factors for each

  16. Comment on “Magnetic field mediated low-temperature resistivity upturn in electron-doped La{sub 1−x}Hf{sub x}MnO{sub 3} manganite oxides” [J. Appl. Phys. 112, 123710 (2012)

    SciTech Connect

    Rozenberg, E.

    2014-01-21

    In a recent paper, Guo et al. [J. Appl. Phys. 112, 123710 (2012)] reported on characteristic features of the temperature (T) and magnetic field (H) dependences of electrical resistivity (ρ) in polycrystalline La{sub 1−x}Hf{sub x}MnO{sub 3} (x = 0.2 and 0.3) manganites. In particular, shallow minima were observed at some T{sub min} below 100 K on ρ(T) curves. Application of an external H ≤ 5 T leads first to a decrease in the T{sub min} value, while this value increases notably at H > 0.75 T. The authors attributed this complex behavior to competitive electron-electron interaction and Kondo-like spin dependent scattering of carriers. It is shown in the comment that such interpretation is very questionable due to the fundamental inapplicability of this approach for analysis of low-T conductivity in polycrystalline manganites. It seems that the most likely reason for the appearance of the low temperature minima on ρ(T) curves and their evolution upon field application is the well known grain boundary effects in magnetically and structurally inhomogeneous samples.

  17. ChemCam Analysis of Soil Diversity along Bradbury-Glenelg Traverse

    NASA Astrophysics Data System (ADS)

    Meslin, Pierre-Yves; Cousin, Agnès; Berger, Gilles; Forni, Olivier; Gasnault, Olivier; Lasue, Jérémie; Mangold, Nicolas; Schröder, Susanne; Maurice, Sylvestre; Wiens, Roger; Vaniman, Dave; Anderson, Ryan; Blaney, Diana; Newsom, Horton; Ollila, Ann; Clegg, Sam; Ehlmann, Bethany; Fabre, Cécile; Lanza, Nina; MSL Science Team

    2013-04-01

    The ChemCam (CCAM) instrument onboard the NASA Mars Science Laboratory rover, which combines a Laser-Induced Breakdown (LIBS) Spectrometer and a Remote Micro-Imager (RMI), provides the first insight on martian soil and dust chemical variability at the submillimeter scale. It is capable of isolating various soil components that bulk measurements would average out, and it can provide a depth profile of chemical composition to depths of a few mms in soils. It is also sensitive to the presence of hydrogen. CCAM is used for remote sensing at typical distances of 2 to 7 m. It has been used intensively since its first active use on Sol 13. A large fraction of the data has been obtained on soil targets (126 LIBS points during the 100 first sols of the mission), which are defined here as a loose, unconsolidated material, with grain sizes typically < 3 mm. Both Partial Least Square (PLS), Independent and Principal Component Analysis (PCA, ICA) and clustering analysis have been used to analyze the chemical diversity of these targets. They reveal a compositional trend between at least two major end-members: a mafic component (Type 1), similar to the composition of the average martian soil and to the composition of the dust measured by CCAM on rock surfaces, and an alkaline-, aluminum- and silica-rich component (Type 2), more representative of some local rocks found in the vicinity of the landing site. Some variability in Ca and SiO2 contents is also observed within the Rocknest ripple, an aeolian bedform extensively analyzed by CCAM and other MSL instruments, suggesting the presence of a high-Ca phase likely associated with either S, P, Cl or F, as also observed in neighboring rock targets. These soil targets, however, clearly differ from the rocks found in the Rocknest area, having more Mg and less Fe+Ti than the latter. A qualitative analysis of CCAM data also suggests that Type 1 corresponds mostly to soils that are fine-grained at the LIBS scale, while Type 2 corresponds

  18. Chem2Bio2RDF: a semantic framework for linking and data mining chemogenomic and systems chemical biology data

    PubMed Central

    2010-01-01

    Background Recently there has been an explosion of new data sources about genes, proteins, genetic variations, chemical compounds, diseases and drugs. Integration of these data sources and the identification of patterns that go across them is of critical interest. Initiatives such as Bio2RDF and LODD have tackled the problem of linking biological data and drug data respectively using RDF. Thus far, the inclusion of chemogenomic and systems chemical biology information that crosses the domains of chemistry and biology has been very limited Results We have created a single repository called Chem2Bio2RDF by aggregating data from multiple chemogenomics repositories that is cross-linked into Bio2RDF and LODD. We have also created a linked-path generation tool to facilitate SPARQL query generation, and have created extended SPARQL functions to address specific chemical/biological search needs. We demonstrate the utility of Chem2Bio2RDF in investigating polypharmacology, identification of potential multiple pathway inhibitors, and the association of pathways with adverse drug reactions. Conclusions We have created a new semantic systems chemical biology resource, and have demonstrated its potential usefulness in specific examples of polypharmacology, multiple pathway inhibition and adverse drug reaction - pathway mapping. We have also demonstrated the usefulness of extending SPARQL with cheminformatics and bioinformatics functionality. PMID:20478034

  19. Implementation and evaluation of online gas-phase chemistry within a regional climate model (RegCM-CHEM4)

    SciTech Connect

    Shalaby, A. K.; Zakey, A. S.; Tawfik, A. B.; Solmon, F.; Giorgi, Filippo; Stordal, F.; Sillman, S.; Zaveri, Rahul A.; Steiner, A. L.

    2012-05-22

    The RegCM-CHEM4 is a new online climate-chemistry model based on the International Centre for Theoretical Physics (ICTP) regional climate model (RegCM4). Tropospheric gas-phase chemistry is integrated into the climate model using the condensed version of the Carbon Bond Mechanism (CBM-Z; Zaveri and Peters, 1999) with a fast solver based on radical balances. We evaluate the model over Continental Europe for two different time scales: (1) an event-based analysis of the ozone episode associated with the heat wave of August 2003 and (2) a climatological analysis of a sixyear simulation (2000-2005). For the episode analysis, model simulations show good agreement with European Monitoring and Evaluation Program (EMEP) observations of hourly ozone over different regions in Europe and capture ozone concentrations during and after the August 2003 heat wave event. For long-term climate simulations, the model captures the seasonal cycle of ozone concentrations with some over prediction of ozone concentrations in non-heat wave summers. Overall, the ozone and ozone precursor evaluation shows the feasibility of using RegCM-CHEM4 for decadal-length simulations of chemistry-climate interactions.

  20. eL-Chem Viewer: A Freeware Package for the Analysis of Electroanalytical Data and Their Post-Acquisition Processing

    PubMed Central

    Hrbac, Jan; Halouzka, Vladimir; Trnkova, Libuse; Vacek, Jan

    2014-01-01

    In electrochemical sensing, a number of voltammetric or amperometric curves are obtained which are subsequently processed, typically by evaluating peak currents and peak potentials or wave heights and half-wave potentials, frequently after background correction. Transformations of voltammetric data can help to extract specific information, e.g., the number of transferred electrons, and can reveal aspects of the studied electrochemical system, e.g., the contribution of adsorption phenomena. In this communication, we introduce a LabView-based software package, ‘eL-Chem Viewer’, which is for the analysis of voltammetric and amperometric data, and enables their post-acquisition processing using semiderivative, semiintegral, derivative, integral and elimination procedures. The software supports the single-click transfer of peak/wave current and potential data to spreadsheet software, a feature that greatly improves productivity when constructing calibration curves, trumpet plots and performing similar tasks. eL-Chem Viewer is freeware and can be downloaded from www.lchem.cz/elchemviewer.htm. PMID:25090415

  1. The potassic sedimentary rocks in Gale Crater, Mars, as seen by ChemCam on board Curiosity

    NASA Astrophysics Data System (ADS)

    Le Deit, L.; Mangold, N.; Forni, O.; Cousin, A.; Lasue, J.; Schröder, S.; Wiens, R. C.; Sumner, D.; Fabre, C.; Stack, K. M.; Anderson, R. B.; Blaney, D.; Clegg, S.; Dromart, G.; Fisk, M.; Gasnault, O.; Grotzinger, J. P.; Gupta, S.; Lanza, N.; Le Mouélic, S.; Maurice, S.; McLennan, S. M.; Meslin, P.-Y.; Nachon, M.; Newsom, H.; Payré, V.; Rapin, W.; Rice, M.; Sautter, V.; Treiman, A. H.

    2016-05-01

    The Mars Science Laboratory rover Curiosity encountered potassium-rich clastic sedimentary rocks at two sites in Gale Crater, the waypoints Cooperstown and Kimberley. These rocks include several distinct meters thick sedimentary outcrops ranging from fine sandstone to conglomerate, interpreted to record an ancient fluvial or fluvio-deltaic depositional system. From ChemCam Laser-Induced Breakdown Spectroscopy (LIBS) chemical analyses, this suite of sedimentary rocks has an overall mean K2O abundance that is more than 5 times higher than that of the average Martian crust. The combined analysis of ChemCam data with stratigraphic and geographic locations reveals that the mean K2O abundance increases upward through the stratigraphic section. Chemical analyses across each unit can be represented as mixtures of several distinct chemical components, i.e., mineral phases, including K-bearing minerals, mafic silicates, Fe-oxides, and Fe-hydroxide/oxyhydroxides. Possible K-bearing minerals include alkali feldspar (including anorthoclase and sanidine) and K-bearing phyllosilicate such as illite. Mixtures of different source rocks, including a potassium-rich rock located on the rim and walls of Gale Crater, are the likely origin of observed chemical variations within each unit. Physical sorting may have also played a role in the enrichment in K in the Kimberley formation. The occurrence of these potassic sedimentary rocks provides additional evidence for the chemical diversity of the crust exposed at Gale Crater.

  2. eL-Chem Viewer: a freeware package for the analysis of electroanalytical data and their post-acquisition processing.

    PubMed

    Hrbac, Jan; Halouzka, Vladimir; Trnkova, Libuse; Vacek, Jan

    2014-07-31

    In electrochemical sensing, a number of voltammetric or amperometric curves are obtained which are subsequently processed, typically by evaluating peak currents and peak potentials or wave heights and half-wave potentials, frequently after background correction. Transformations of voltammetric data can help to extract specific information, e.g., the number of transferred electrons, and can reveal aspects of the studied electrochemical system, e.g., the contribution of adsorption phenomena. In this communication, we introduce a LabView-based software package, 'eL-Chem Viewer', which is for the analysis of voltammetric and amperometric data, and enables their post-acquisition processing using semiderivative, semiintegral, derivative, integral and elimination procedures. The software supports the single-click transfer of peak/wave current and potential data to spreadsheet software, a feature that greatly improves productivity when constructing calibration curves, trumpet plots and performing similar tasks. eL-Chem Viewer is freeware and can be downloaded from www.lchem.cz/elchemviewer.htm.

  3. Investigating marine stratocumulus with a fully coupled cloud-aerosol scheme in a WRF/Chem Large Eddy Simulation

    NASA Astrophysics Data System (ADS)

    Kazil, J.; Wang, H.; Feingold, G.

    2009-12-01

    Drizzle in stratocumulus clouds is triggered by low concentrations of cloud condensation nuclei (CCN), and concurrently acts as a sink of CCN. The progression of this cloud-aerosol feedback may result in a transition in marine boundary layer dynamics and cloud structure; Closed cell circulation, characterized by a solid stratocumulus layer, may transition into an open cellular mode featuring low cloud fraction. Aerosol sources may balance the loss of CCN from drizzle, and delay or prevent the emergence of open cell circulation. Such sources include particle emissions from the sea surface, entrainment of aerosol from the free troposphere into the cloud deck, advection from land sources, and aerosol nucleation. In order to investigate the role of aerosol sources and processes in the transition between these two states, we have coupled in detail aerosol processes, cloud microphysics, and gas and aqueous chemistry in the WRF/Chem model. We operate WRF/Chem in Large Eddy Simulation mode. Aerosol nucleation is described with a sulfuric acid/water scheme based on laboratory measurements of the nucleation process. Here we present first results on the role of aerosol nucleation for cloud properties and drizzle formation in pristine conditions of the South-East Pacific region, and in polluted conditions.

  4. Evaluation of lightning-induced tropospheric ozone enhancements observed by ozone lidar and simulated by WRF/Chem

    NASA Astrophysics Data System (ADS)

    Wang, Lihua; Follette-Cook, Melanie B.; Newchurch, M. J.; Pickering, Kenneth E.; Pour-Biazar, Arastoo; Kuang, Shi; Koshak, William; Peterson, Harold

    2015-08-01

    High spatial- and temporal-resolution ozone lidar profiles, in conjunction with ozonesonde and satellite observations, are well suited to characterize short-term ozone variations due to different physical and chemical processes, such as the impact of lightning-generated NOx (LNOx) on tropospheric ozone. This work presents the hourly variation of tropospheric-ozone profiles measured by an ozone lidar at the University of Alabama in Huntsville, on July 14, 18, and 27, 2011. These ozone lidar data are compared with two WRF/Chem simulations, one with lightning NO (LNO) emissions and the other without. On July 14, 2011, the ozone lidar observed an ozone laminar structure with elevated ozone concentrations of 65∼80 ppbv below 2 km, low ozone (50∼65) ppbv between 2 and 5 km, and high ozone up to 165 ppbv between 5 and 12 km AGL. WRF/Chem simulations, in conjunction with backward trajectory analysis, suggest that lightning events occurring within upwind regions resulted in an ozone enhancement of 28 ppbv at 7.5 km AGL over Huntsville. On July 27, LNO emissions were transported to Huntsville from upwind and account for 75% of NOx and an 8.3 ppbv of ozone enhancement at ∼10 km; the model overestimates ozone between 2.5 and 5 km AGL.

  5. Gaseous Chemistry and Aerosol Mechanism Developments for Version 3.5.1 of the Online Regional Model, WRF-Chem

    SciTech Connect

    Archer-Nicholls, Scott; Lowe, Douglas; Utembe, Steve; Allan, James D.; Zaveri, Rahul A.; Fast, Jerome D.; Hodnebrog, Oivind; H. Denier van der Gon; McFiggans, Gordon

    2014-11-08

    We have made a number of developments in the regional coupled model WRF-Chem, with the aim of making the model more suitable for prediction of atmospheric composition and of interactions between air quality and weather. We have worked on the European domain, with a particular focus on making the model suitable for the study of night time chemistry and oxidation by the nitrate radical in the UK atmosphere. A reduced form of the Common Reactive Intermediates gas-phase chemical mechanism (CRIv2-R5) has been implemented to enable more explicit simulation of VOC degradation. N2O5 heterogeneous chemistry has been added to the existing sectional MOSAIC aerosol module, and coupled to both the CRIv2-R5 and existing CBM-Z gas phase scheme. Modifications have also been made to the sea-spray aerosol emission representation, allowing the inclusion of primary organic material in sea-spray aerosol. Driven by appropriate emissions, wind fields and chemical boundary conditions, implementation of the different developments is illustrated in order to demonstrate the impact that these changes have in the North-West European domain. These developments are now part of the freely available WRF-Chem distribution.

  6. Reduction and scientific analysis of data from the charge-energy-mass (CHEM) spectrometer on the AMPTE/CCE spacecraft

    NASA Technical Reports Server (NTRS)

    Gloeckler, G.; Hamilton, D. C.; Ipavich, F. M.

    1987-01-01

    The Charge-Energy-Mass (CHEM) spectrometer instrument on the AMPTE/Charge Composition Explorer (CCE) spacecraft is designed to measure the mass and charge-state abundance of magnetospheric and magnetosheath ions between 0.3 and 315 keV/e, an energy range that includes the bulk of the ring current and the dynamically important portion of the plasma sheet population. Continuing research is being conducted using the AMPTE mission data set, and in particular, that of the CHEM spectrometer which has operated flawlessly since launch and still provides excellent quality data. The requirted routine data processing and reduction, and software develpment continues to be performed. Scientific analysis of composition data in a number of magnetospheric regions including the ring current region, near-earth plasma sheet and subsolar magnetosheath continues to be undertaken. Correlative studies using data from the sister instrument SULEICA, which determines the mass and charge states of ions in the energy range of approximately 10 to 250 keV/e on the IRM, as well as other data from the CCE and IRM spacecraft, particularly in the upstream region and plasma sheet have also been undertaken.

  7. WRF-Chem Simulations of Lightning-NOx Production and Transport in Oklahoma and Colorado Thunderstorms Observed During DC3

    NASA Technical Reports Server (NTRS)

    Cummings, Kristin A.; Pickering, Kenneth E.; Barth, M.; Bela, M.; Li, Y.; Allen, D.; Bruning, E.; MacGorman, D.; Rutledge, S.; Basarab, B.; Fuchs, B.; Pollack, I.; Ryerson, T.; Carey, L.; Flocke, F.; Campos, T.; Weinheimer, A.; Diskin, G.

    2016-01-01

    The focus of this analysis is on lightning-generated nitrogen oxides (LNOx) and their distribution for two thunderstorms observed during the Deep Convective Clouds and Chemistry (DC3) field campaign in May-June 2012. The Weather Research and Forecasting Chemistry (WRF-Chem) model is used to perform cloud-resolved simulations for the May 29-30 Oklahoma severe convection, which contained one supercell, and the June 6-7 Colorado squall line. Aircraft and ground-based observations (e.g., trace gases, lightning and radar) collected during DC3 are used in comparisons against the model-simulated lightning flashes generated by the flash rate parameterization schemes (FRPSs) incorporated into the model, as well as the model-simulated LNOx predicted in the anvil outflow. Newly generated FRPSs based on DC3 radar observations and Lightning Mapping Array data are implemented in the model, along with previously developed schemes from the literature. The results of these analyses will also be compared between storms to investigate which FRPSs were most appropriate for the two types of convection and to examine the variation in the LNOx production. The simulated LNOx results from WRF-Chem will also be compared against other previously studied mid-latitude thunderstorms.

  8. Muon sites in Ce(Ru,Rh)2Al10 investigated by using Density Functional Theory from the view point of electronic potential

    NASA Astrophysics Data System (ADS)

    Adam, N.; Suprayoga, E.; Adiperdana, B.; Guo, H.; Tanida, H.; Mohd-Tajudin, S. S.; Kobayashi, R.; Sera, M.; Nishioka, T.; Matsumura, M.; Sulaiman, S.; Mohamed-Ibrahim, M. I.; Watanabe, I.

    2014-12-01

    Numerical investigations on muon sites in Ce-based Kondo semiconductors, Ce(Ru,Rh)2Al10 were carried out by using the Density Functional Theory. From the view point of simple electrostatic potential calculations, we found all the previously reported muon sites, suggested by different groups (Kambe S et al. 2010 J. Phys. Soc. Jpn. 79 053708 and Khalyavin D D et al., 2010 Phys. Rev. B 82 100405(R)), can be possibly chosen as muon stopping sites. We also investigated the changes in the potential of the Rh-doped case. We discovered that the electronic potential around the nearest Ru atom to the substituted Rh atom is affected and the potential becomes asymmetric around the nearest Ru ion. Although big changes in hyperfine fields at muon sites have been reported (Guo H et al. 2013 Phys. Rev. B 88 115206), the muon positions estimated from the potential calculations do not change much.

  9. Incorporation of new particle formation and early growth treatments into WRF/Chem: Model improvement, evaluation, and impacts of anthropogenic aerosols over East Asia

    NASA Astrophysics Data System (ADS)

    Cai, Changjie; Zhang, Xin; Wang, Kai; Zhang, Yang; Wang, Litao; Zhang, Qiang; Duan, Fengkui; He, Kebin; Yu, Shao-Cai

    2016-01-01

    New particle formation (NPF) provides an important source of aerosol particles and cloud condensation nuclei, which may result in enhanced cloud droplet number concentration (CDNC) and cloud shortwave albedo. In this work, several nucleation parameterizations and one particle early growth parameterization are implemented into the online-coupled Weather Research and Forecasting model coupled with chemistry (WRF/Chem) to improve the model's capability in simulating NPF and early growth of ultrafine particles over East Asia. The default 8-bin over the size range of 39 nm-10 μm used in the Model for Simulating Aerosol Interactions and Chemistry aerosol module is expanded to the 12-bin over 1 nm-10 μm to explicitly track the formation and evolution of new particles. Although model biases remain in simulating H2SO4, condensation sink, growth rate, and formation rate, the evaluation of July 2008 simulation identifies a combination of three nucleation parameterizations (i.e., COMB) that can best represent the atmospheric nucleation processes in terms of both surface nucleation events and the resulting vertical distribution of ultrafine particle concentrations. COMB consists of a power law of Wang et al. (2011) based on activation theory for urban areas in planetary boundary layer (PBL), a power law of Boy et al. (2008) based on activation theory for non-urban areas in PBL, and the ion-mediated nucleation parameterization of YU10 for above PBL. The application and evaluation of the improved model with 12-bin and the COMB nucleation parameterization in East Asia during January, April, July, and October in 2001 show that the model has an overall reasonably good skill in reproducing most observed meteorological variables and surface and column chemical concentrations. Relatively large biases in simulated precipitation and wind speeds are due to inaccurate surface roughness and limitations in model treatments of cloud formation and aerosol-cloud-precipitation interactions

  10. Comment on “Competition between coherent emission and broadband spontaneous emission in the quantum free electron laser” [Phys. Plasmas 20, 033106 (2013)

    SciTech Connect

    Petrillo, V.; Rossi, A. R.; Serafini, L.

    2013-12-15

    We point out that in the equation for the electron distribution evolution during Thomson/Compton or undulator radiation used in the paper: “Competition between coherent emission and broadband spontaneous emission in the quantum free electron laser” by G. R. M. Robb and R. Bonifacio [Phys. Plasmas 20, 033106 (2013)], the weight function should be the distribution of the number of emitted photons and not the photon energy distribution. Nevertheless, the considerations expressed in this comment do not alter the conclusions drawn in the paper in object.

  11. Comment on ``Cleaning properties of atomic oxygen excited to metastable state 2s22p4(1S0) [J. Appl. Phys. 102, 083304 (2007)]''

    NASA Astrophysics Data System (ADS)

    Sadeghi, Nader

    2008-05-01

    It is shown that the spectrum attributed in the work of Shun'ko and Belkin [J. Appl. Phys. 102, 083304 (2007)] to the 557 nm forbidden transition of oxygen, O(S10→D12), induced by collision with argon atoms is probably the chemiluminescence from the O+NO reaction. Also, given the less than 0.1 ms lifetime of O(S10) atoms in the gas flow, they cannot survive during the transport to the surface, and hence they cannot be responsible for the observed cleaning effect.

  12. Response to "Comment on `A large volume uniform plasma generator for the experiments of electromagnetic wave propagation in plasma'" [Phys. Plasmas 23, 094701 (2016)

    NASA Astrophysics Data System (ADS)

    Yang, Min; Li, Xiaoping; Xie, Kai; Liu, yanming; Liu, Donglin

    2016-09-01

    We respond to the issues raised in the comment by Eliseev and Kudryavtsev [Phys. Plasmas 23, 094701 (2016)]. We re-examine the principle of plasma generation and the operating situations in our plasma device, and some simplified models are founded to illustrate the qualitative relations between the pressure and the magnitude and uniformity of ne. We stand by our original conclusions in our plasma device that the magnitude and uniformity of ne are in roughly reverse proportion to the gas pressure in the chamber, as observed in the experiment.

  13. ChemSkill Builder 2000, Version 6.1 [CD-ROM] (by James D. Spain and Harold J. Peters)

    NASA Astrophysics Data System (ADS)

    Keeney-Kennicutt, Reviewed By Wendy L.

    2000-07-01

    One of the major challenges for faculty teaching general chemistry is how to encourage students to practice solving problems. We know that for students to develop chemical intuition and problem-solving skills, they must "get their hands dirty" as they decipher and unravel problems inherent to our discipline. One tool that I've used since its release in 1996 is the ChemSkill Builder, an electronic homework package. The latest version, ChemSkill Builder (CSB) 2000, version 6.1, is an excellent, effective integration of teaching and testing most quantitative and conceptual learning objectives in an interactive way. It is inexpensive and easy to use for both students and faculty. The CSB 2000 package of personalized problem sets, specifically designed to complement most general chemistry courses, is a program on CD-ROM for PC Windows users (3.1, 95, or 98), with more than 1500 questions and a 3 1/2-in. record-management disk. There is a separate grade-management disk for the instructor. It has 24 gradable chapters, each with 5 or 6 sections, plus two new chapters that are not graded: Polymer Chemistry and an Appendix of Chemical Skills. Each section begins with a short review of the topic and many have interactive explanations. If students miss an answer, they are given a second chance for 70% credit. If they still miss, the worked-out solution is presented in detail. Students can work each section as many times as they wish to improve their scores. Periodically, the students download their data directly into a PC set up by the instructor. The data can be easily converted into an ASCII file and merged with a spreadsheet. The use of CD-ROM solves the sporadic problems associated with previous versions on 3 1/2-in. disks: software glitches, failed disks, and system incompatibilities. The quality and number of graphics and interactive exercises are much improved in this latest version. I particularly enjoyed the interactive explanations of significant figures and

  14. Evaluation of the high resolution WRF-Chem (v3.4.1) air quality forecast and its comparison with statistical ozone predictions

    NASA Astrophysics Data System (ADS)

    Žabkar, R.; Honzak, L.; Skok, G.; Forkel, R.; Rakovec, J.; Ceglar, A.; Žagar, N.

    2015-07-01

    An integrated modelling system based on the regional online coupled meteorology-atmospheric chemistry WRF-Chem model configured with two nested domains with horizontal resolutions of 11.1 and 3.7 km has been applied for numerical weather prediction and for air quality forecasts in Slovenia. In the study, an evaluation of the air quality forecasting system has been performed for summer 2013. In the case of ozone (O3) daily maxima, the first- and second-day model predictions have been also compared to the operational statistical O3 forecast and to the persistence. Results of discrete and categorical evaluations show that the WRF-Chem-based forecasting system is able to produce reliable forecasts which, depending on monitoring site and the evaluation measure applied, can outperform the statistical model. For example, the correlation coefficient shows the highest skill for WRF-Chem model O3 predictions, confirming the significance of the non-linear processes taken into account in an online coupled Eulerian model. For some stations and areas biases were relatively high due to highly complex terrain and unresolved local meteorological and emission dynamics, which contributed to somewhat lower WRF-Chem skill obtained in categorical model evaluations. Applying a bias correction could further improve WRF-Chem model forecasting skill in these cases.

  15. Pure AlN layers in metal-polar AlGaN/AlN/GaN and AlN/GaN heterostructures grown by low-temperature ammonia-based molecular beam epitaxy

    NASA Astrophysics Data System (ADS)

    Kaun, Stephen W.; Mazumder, Baishakhi; Fireman, Micha N.; Kyle, Erin C. H.; Mishra, Umesh K.; Speck, James S.

    2015-05-01

    When grown at a high temperature (820 °C) by ammonia-based molecular beam epitaxy (NH3-MBE), the AlN layers of metal-polar AlGaN/AlN/GaN heterostructures had a high GaN mole fraction (∼0.15), as identified by atom probe tomography in a previous study (Mazumder et al 2013 Appl. Phys. Lett. 102 111603). In the study presented here, growth at low temperature (<740 °C) by NH3-MBE yielded metal-polar AlN layers that were essentially pure at the alloy level. The improved purity of the AlN layers grown at low temperature was correlated to a dramatic increase in the sheet density of the two-dimensional electron gas (2DEG) at the AlN/GaN heterointerface. Through application of an In surfactant, metal-polar AlN(3.5 nm)/GaN and AlGaN/AlN(2.5 nm)/GaN heterostructures grown at low temperature yielded low 2DEG sheet resistances of 177 and 285 Ω/□, respectively.

  16. DayCent-Chem Simulations of Ecological and Biogeochemical Processes of Eight Mountain Ecosystems in the United States

    USGS Publications Warehouse

    Hartman, Melannie D.; Baron, Jill S.; Clow, David W.; Creed, Irena F.; Driscoll, Charles T.; Ewing, Holly A.; Haines, Bruce D.; Knoepp, Jennifer; Lajtha, Kate; Ojima, Dennis S.; Parton, William J.; Renfro, Jim; Robinson, R. Bruce; Van Miegroet, Helga; Weathers, Kathleen C.; Williams, Mark W.

    2009-01-01

    Atmospheric deposition of nitrogen (N) and sulfur (S) cause complex responses in ecosystems, from fertilization to forest ecosystem decline, freshwater eutrophication to acidification, loss of soil base cations, and alterations of disturbance regimes. DayCent-Chem, an ecosystem simulation model that combines ecosystem nutrient cycling and plant dynamics with aqueous geochemical equilibrium calculations, was developed to address ecosystem responses to combined atmospheric N and S deposition. It is unique among geochemically-based models in its dynamic biological cycling of N and its daily timestep for investigating ecosystem and surface water chemical response to episodic events. The model was applied to eight mountainous watersheds in the United States. The sites represent a gradient of N deposition across locales, from relatively pristine to N-saturated, and a variety of ecosystem types and climates. Overall, the model performed best in predicting stream chemistry for snowmelt-dominated sites. It was more difficult to predict daily stream chemistry for watersheds with deep soils, high amounts of atmospheric deposition, and a large degree of spatial heterogeneity. DayCent-Chem did well in representing plant and soil carbon and nitrogen pools and fluxes. Modeled stream nitrate (NO3-) and ammonium (NH4+) concentrations compared well with measurements at all sites, with few exceptions. Simulated daily stream sulfate (SO42-) concentrations compared well to measured values for sites where SO42- deposition has been low and where SO42- adsorption/desorption reactions did not seem to be important. The concentrations of base cations and silica in streams are highly dependent on the geochemistry and weathering rates of minerals in each catchment, yet these were rarely, if ever, known. Thus, DayCent-Chem could not accurately predict weathering products for some catchments. Additionally, few data were available for exchangeable soil cations or the magnitude of base cation

  17. Top-Down Inversion of Aerosol Emissions through Adjoint Integration of Satellite Radiance and GEOS-Chem Chemical Transport Model

    NASA Astrophysics Data System (ADS)

    Xu, X.; Wang, J.; Henze, D. K.; Qu, W.; Kopacz, M.

    2012-12-01

    The knowledge of aerosol emissions from both natural and anthropogenic sources are needed to study the impacts of tropospheric aerosol on atmospheric composition, climate, and human health, but large uncertainties persist in quantifying the aerosol sources with the current bottom-up methods. This study presents a new top-down approach that spatially constrains the amount of aerosol emissions from satellite (MODIS) observed reflectance with the adjoint of a chemistry transport model (GEOS-Chem). We apply this technique with a one-month case study (April 2008) over the East Asia. The bottom-up estimated sulfate-nitrate-ammonium precursors, such as sulfur dioxide (SO2), ammonia (NH3), and nitrogen oxides (NOx), all from INTEX-B 2006 inventory, emissions of black carbon (BC), organic carbon (OC) from Bond-2007 inventory, and mineral dust simulated from DEAD dust mobilization scheme, are spatially optimized from the GEOS-Chem model and its adjoint constrained by the aerosol optical depth (AOD) that are derived from MODIS reflectance with the GEOS-Chem aerosol single scattering properties. The adjoint inverse modeling for the study period yields notable decreases in anthropogenic aerosol emissions over China: 436 Gg (33.5%) for SO2, 378 Gg (34.5%) for NH3, 319 (18.8%) for NOx, 10 Gg (9.1%) for BC, and 30 Gg (15.0%) for OC. The total amount of the mineral dust emission is reduced by 56.4% from the DEAD mobilization module which simulates dust production of 19020 Gg. Sub-regional adjustments are significant and directions of changes are spatially different. The model simulation with optimized aerosol emissions shows much better agreement with independent observations from sun-spectrophotometer observed AOD from AERONET, MISR (Multi-angle Imaging SpectroRadiometer) AOD, OMI (Ozone Monitoring Instrument) NO2 and SO2 columns, and surface aerosol concentrations measured over both anthropogenic pollution and dust source regions. Assuming the used bottom-up anthropogenic

  18. Mineral dust events over the Mediterranean: Multi-platform characterization and comparison with GEOS-Chem simulation

    NASA Astrophysics Data System (ADS)

    Bartlett, K. S.; Luo, G.; Yu, F.; Aerosol Microphysics Research Group

    2011-12-01

    Kevin S. Bartlett, Gan Luo, and Fangqun Yu Atmospheric Sciences Research Center, State University of New York, 251 Fuller Road, Albany, New York 12203, USA Abstract. The Mediterranean Basin (MB) has a population of 210 million with approximately 50% living within the eastern half of the MB where seasonal lows tracking southeastward across Italy transport climate impacting, visibility and air quality reducing mineral dust from North African deserts. Located 1000 km NE of African dust and 400 km SE of Greek population centers, Crete is uniquely located at a crossroads of the seasonal storm track and a mineral dust pathway recording some of the highest average AODs within the region, and is well instrumented to observe this trend. Investigating dust transport using NCEP reanalysis data, surface based METAR, AERONET and SMPS as well as space based MODIS, MISR and CALIPSO observations coupled with nested GEOS-Chem-APM simulations, this study exploits sensor strengths while noting weaknesses to characterize seasonal trends and individual dust events. To verify seasonal trends, METAR, AERONET and NCEP data were collected over Crete from 2003-2010. This 8 year period showed that the majority of large aerosol events occurred during late winter and early spring during passage of transitional low pressure systems. During 2009, newly released, SMPS particle size distribution measurements were acquired from Finokalia. These in situ measurements coupled with the observation collective were key to confirming dust events and for comparing the nested GEOS-Chem's particle size distribution and AOD simulations, which showed some skill capturing dust events as well as the seasonal dust peaks early in the year. In this study we exploited the strengths of the observation collective and model runs to prove seasonal North African dust transport across Crete. We also noted the limitations of surface based: point observations, limited to localized conditions of transport and fallout, where

  19. Application of the Technicon Chem 1+ chemistry analyzer to the Syva Emit ethyl alcohol assay in plasma and urine.

    PubMed

    Urry, F M; Kralik, M; Wozniak, E; Crockett, H; Jennison, T A

    1993-09-01

    The performance of the Technicon Chem 1+ chemistry analyzer with the Syva Emit ethyl alcohol assay in plasma and urine was evaluated. Spiked specimens from 0 to 600 mg/dL were tested, and expected versus measured concentrations were monitored. Linear regression line equations of y = 0.9314x + 5.4 and y = 0.9005x + 4.6, and correlation coefficients (r) of 0.9997 and 0.9995, were obtained for plasma and urine, respectively. A limit of detection of 5 mg/dL for plasma and urine, and a limit of quantitation of 20 mg/dL for plasma and 15 mg/dL for urine were obtained. Recovery was within 10% of expected concentration from 20 to 600 mg/dL. Precision was evaluated, giving the following coefficients of variation: within-run precision: plasma, 1.31-2.20; urine, 1.16-1.21; total precision: plasma, 2.72-3.38; urine, 2.98-4.64. No carry-over was detected when alternating 600 mg/dL and negative specimens. No interference from acetone, isopropanol, or methanol was detected. No significant differences in evaporation of alcohol at two concentrations, or from the two matrices were observed. Evaporation from a small cup (200 microL) was more than twice as great as from a large cup (2 mL). The Chem 1+ was compared to a gas chromatographic method. Plasma specimens of 0-352 mg/dL produced a linear regression line of y = 1.0112x + 6.0, r = 0.9859; urine specimens of 0-313 mg/dL produced a line of y = 1.0493x - 0.3, r = 0.9910. The capability to separate positive and negative specimens at 20% around a cutoff concentration of 20 mg/dL was examined. Four hundred specimens were analyzed, with only one specimen incorrectly classified (a false positive). The Chem 1+ chemistry analyzer demonstrated reliable performance of the Emit ethyl alcohol assay of plasma and urine specimens.

  20. Comments to the Article by Thuillier et al. "The Infrared Solar Spectrum Measured by the SOLSPEC Spectrometer Onboard the International Space Station" on the Interpretation of Ground-based Measurements at the Izaña Site

    NASA Astrophysics Data System (ADS)

    Bolsée, D.; Pereira, N.; Cuevas, E.; García, R.; Redondas, A.

    2016-10-01

    Thuillier et al. ( Solar Phys. 290, 1581, 2015) article compares ATLAS-3 reference composite solar spectral irradiance (SSI) with more recent spatial measurements, as well as ground-based ones, including IRSPERAD. With respect to the IRSPERAD spectrum of Bolsée et al. ( Solar Phys. 289, 2433, 2014), Thuillier et al. (2015) presents an analysis based on a set of meteorological parameters retrieved at the moment of the respective ground-based campaign. This comment is intended to give a new insight to the said analysis which is based upon revised values of the meteorological parameters incorrectly used in Thuillier et al. (2015).

  1. Stripe-teeth metamaterial Al- and Nb-based rectennas (Presentation Recording)

    NASA Astrophysics Data System (ADS)

    Osgood, Richard M.; Giardini, Stephen A.; Carlson, Joel B.; Joghee, Prabhuram; O'Hayre, Ryan P.; Diest, Kenneth; Rothschild, Mordechai

    2015-09-01

    Unlike a semiconductor, where the absorption is limited by the band gap, a "microrectenna array" could theoretically very efficiently rectify any desired portion of the infrared frequency spectrum (25 - 400 THz). We investigated vertical metal-insulator-metal (MIM) diodes that rectify vertical high-frequency fields produced by a metamaterial planar stripe-teeth Al or Au array (above the diodes), similar to stripe arrays that have demonstrated near-perfect absorption in the infrared due to critical coupling [1]. Using our design rules that maximize asymmetry (and therefore the component of the electric field pointed into the substrate, analogous to Second Harmonic Generation), we designed, fabricated, and analyzed these metamaterial-based microrectenna arrays. NbOx and Al2O3 were produced by anodization and ALD, respectively. Smaller visible-light Pt-NbOx-Nb rectennas have produced output power when illuminated by visible (514 nm) light [2]. The resonances of these new Au/NbOx/Nb and Al/Al2O3/Al microrectenna arrays, with larger dimensions and more complex nanostructures than in Ref. 1, were characterized by microscopic FTIR microscopy and agreed well with FDTD models, once the experimental refractive index values were entered into the model. Current-voltage measurements were carried out, showed that the Al/Al2O3/Al diodes have very large barrier heights and breakdown voltages, and were compared to our model of the MIM diode. We calculate expected THz-rectification using classical [3] and quantum [4] rectification models, and compare to measurements of direct current output, under infrared illumination. [1] C. Wu, et. al., Phys. Rev. B 84 (2011) 075102. [2] R. M. Osgood III, et. al., Proc. SPIE 8096, 809610 (2011). [3] A. Sanchez, et. al., J. Appl. Phys. 49 (1978) 5270. [4] J. R. Tucker and M. J. Feldman, Rev. of Mod. Phys. 57, (1985)1055.

  2. Comment on 'Continuum modes in rotating plasmas: General equations and continuous spectra for large aspect ratio tokamaks'[Phys. Plasmas 18, 092103 (2011)

    SciTech Connect

    Goedbloed, J. P.

    2012-06-15

    It is shown that some of the main results of the recent paper by Lakhin and Ilgisonis [Phys. Plasmas 18, 092103 (2011)], viz. the derivation of the equations for the continuous spectra of poloidally and toroidally rotating plasmas and their special solution for large aspect ratio tokamaks with large parallel flows were obtained before by Goedbloed, Belieen, van der Holst, and Keppens [Phys. Plasmas 11, 28 (2004)]. A further rearrangement of the system of equations for the coupled Alfven and slow continuous spectra clearly exhibits: (a) coupling through a single tangential derivative, which is a generalization of the geodesic curvature; (b) the 'transonic' transitions of the equilibrium, which need to be carefully examined in order to avoid entering hyperbolic flow regimes where the stability formalism breaks down. A critical discussion is devoted to the implications of this failure, which is generally missed in the tokamak literature, possibly as a result of the wide-spread use of the sonic Mach number of gas dynamics, which is an irrelevant and misleading parameter in 'transonic' magnetohydrodynamics. Once this obstacle in understanding is removed, further application of the theory of trans-slow Alfven continuum instabilities to both tokamaks, with possible implications for the L-H transition, and astrophysical objects like 'fat' accretion disks, with a possible new route to magnetohydrodynamic turbulence, becomes feasible.

  3. Modelling of Impulsional pH Variations Using ChemFET-Based Microdevices: Application to Hydrogen Peroxide Detection

    PubMed Central

    Diallo, Abdou Karim; Djeghlaf, Lyes; Launay, Jerome; Temple-Boyer, Pierre

    2014-01-01

    This work presents the modelling of impulsional pH variations in microvolume related to water-based electrolysis and hydrogen peroxide electrochemical oxidation using an Electrochemical Field Effect Transistor (ElecFET) microdevice. This ElecFET device consists of a pH-Chemical FET (pH-ChemFET) with an integrated microelectrode around the dielectric gate area in order to trigger electrochemical reactions. Combining oxidation/reduction reactions on the microelectrode, water self-ionization and diffusion properties of associated chemical species, the model shows that the sensor response depends on the main influential parameters such as: (i) polarization parameters on the microelectrode, i.e., voltage (Vp) and time (tp); (ii) distance between the gate sensitive area and the microelectrode (d); and (iii) hydrogen peroxide concentration ([H2O2]). The model developed can predict the ElecFET response behaviour and creates new opportunities for H2O2-based enzymatic detection of biomolecules. PMID:24556666

  4. Representation of the Bi-modal Distribution of Free Tropospheric Ozone Over the Tropical Western Pacific in CAM-CHEM

    NASA Astrophysics Data System (ADS)

    Honomichl, S.; Kinnison, D. E.; Lamarque, J. F.; Saiz-Lopez, A.; Randel, W. J.; Pan, L.

    2015-12-01

    During the CONTRAST field study, in situ aircraft observations revealed a distinct bi-modal distribution of ozone mixing ratios formed by persistent layers of enhanced of ozone relative to background concentrations in the Western Tropical Pacific middle troposphere during the Northern Hemispheric winter. These enhancements may have a measureable impact on the troposphere's oxidizing capacity in the tropics, which has a direct effect on the regional climate of the western tropical Pacific Ocean and beyond. In this work, we examine the representation of the bi-modal ozone characteristics in the NCAR chemistry-climate model (CAM-CHEM). We also investigate the controlling mechanisms of the bi-modal ozone distribution combining the model and aircraft observations.

  5. ChemCam investigation of the John Klein and Cumberland drill holes and tailings, Gale crater, Mars

    NASA Astrophysics Data System (ADS)

    Jackson, R. S.; Wiens, R. C.; Vaniman, D. T.; Beegle, L.; Gasnault, O.; Newsom, H. E.; Maurice, S.; Meslin, P.-Y.; Clegg, S.; Cousin, A.; Schröder, S.; Williams, J. M.

    2016-10-01

    The ChemCam instrument on the Mars Science Laboratory rover analyzed the rock surface, drill hole walls, tailings, and unprocessed and sieved dump piles to investigate chemical variations with depth in the first two martian drill holes and possible fractionation or segregation effects of the drilling and sample processing. The drill sites are both in Sheepbed Mudstone, the lowest exposed member of the Yellowknife Bay formation. Yellowknife Bay is composed of detrital basaltic materials in addition to clay minerals and an amorphous component. The drill tailings are a mixture of basaltic sediments and diagenetic material like calcium sulfate veins, while the shots on the drill site surface and walls of the drill holes are closer to those pure end members. The sediment dumped from the sample acquisition, processing, and handling subsystem is of similar composition to the tailings; however, due to the specifics of the drilling process the tailings and dump piles come from different depths within the hole. This allows the ChemCam instrument to analyze samples representing the bulk composition from different depths. On the pre-drill surfaces, the Cumberland site has a greater amount of CaO and evidence for calcium sulfate veins, than the John Klein site. However, John Klein has a greater amount of calcium sulfate veins below the surface, as seen in mapping, drill hole wall analysis, and observations in the drill tailings and dump pile. In addition, the Cumberland site does not have any evidence of variations in bulk composition with depth down the drill hole, while the John Klein site has evidence for a greater amount of CaO (calcium sulfates) in the top portion of the hole compared to the middle section of the hole, where the drill sample was collected.

  6. Representation of the Community Earth System Model (CESM1) CAM4-chem within the Chemistry-Climate Model Initiative (CCMI)

    NASA Astrophysics Data System (ADS)

    Tilmes, Simone; Lamarque, Jean-Francois; Emmons, Louisa K.; Kinnison, Doug E.; Marsh, Dan; Garcia, Rolando R.; Smith, Anne K.; Neely, Ryan R.; Conley, Andrew; Vitt, Francis; Martin, Maria Val; Tanimoto, Hiroshi; Simpson, Isobel; Blake, Don R.; Blake, Nicola

    2016-05-01

    The Community Earth System Model (CESM1) CAM4-chem has been used to perform the Chemistry Climate Model Initiative (CCMI) reference and sensitivity simulations. In this model, the Community Atmospheric Model version 4 (CAM4) is fully coupled to tropospheric and stratospheric chemistry. Details and specifics of each configuration, including new developments and improvements are described. CESM1 CAM4-chem is a low-top model that reaches up to approximately 40 km and uses a horizontal resolution of 1.9° latitude and 2.5° longitude. For the specified dynamics experiments, the model is nudged to Modern-Era Retrospective Analysis for Research and Applications (MERRA) reanalysis. We summarize the performance of the three reference simulations suggested by CCMI, with a focus on the last 15 years of the simulation when most observations are available. Comparisons with selected data sets are employed to demonstrate the general performance of the model. We highlight new data sets that are suited for multi-model evaluation studies. Most important improvements of the model are the treatment of stratospheric aerosols and the corresponding adjustments for radiation and optics, the updated chemistry scheme including improved polar chemistry and stratospheric dynamics and improved dry deposition rates. These updates lead to a very good representation of tropospheric ozone within 20 % of values from available observations for most regions. In particular, the trend and magnitude of surface ozone is much improved compared to earlier versions of the model. Furthermore, stratospheric column ozone of the Southern Hemisphere in winter and spring is reasonably well represented. All experiments still underestimate CO most significantly in Northern Hemisphere spring and show a significant underestimation of hydrocarbons based on surface observations.

  7. Evaluation of UTLS Carbon Monoxide Simulations in GMI and GEOS-Chem Chemical Transport Models using Aura MLS Observations

    NASA Technical Reports Server (NTRS)

    Huang, Lei; Jiang, Jonathan H.; Murray, Lee T.; Damon, Megan R.; Su, Hui; Livesey, Nathaniel J.

    2016-01-01

    This study evaluates the distribution and variation of carbon monoxide (CO) in the upper troposphere and lower stratosphere (UTLS) during 2004-2012 as simulated by two chemical transport models, using the latest version of Aura Microwave Limb Sounder (MLS) observations. The simulated spatial distributions, temporal variations and vertical transport of CO in the UTLS region are compared with those observed by MLS. We also investigate the impact of surface emissions and deep convection on CO concentrations in the UTLS over different regions, using both model simulations and MLS observations. Global Modeling Initiative (GMI) and GEOS-Chem simulations of UTLS CO both show similar spatial distributions to observations. The global mean CO values simulated by both models agree with MLS observations at 215 and 147 hPa, but are significantly underestimated by more than 40% at 100 hPa. In addition, the models underestimate the peak CO values by up to 70% at 100 hPa, 60% at 147 hPa and 40% at 215 hPa, with GEOS-Chem generally simulating more CO at 100 hPa and less CO at 215 hPa than GMI. The seasonal distributions of CO simulated by both models are in better agreement with MLS in the Southern Hemisphere (SH) than in the Northern Hemisphere (NH), with disagreements between model and observations over enhanced CO regions such as southern Africa. The simulated vertical transport of CO shows better agreement with MLS in the tropics and the SH subtropics than the NH subtropics. We also examine regional variations in the relationships among surface CO emission, convection and UTLS CO concentrations. The two models exhibit emission-convection- CO relationships similar to those observed by MLS over the tropics and some regions with enhanced UTLS CO.

  8. Evaluation of UTLS carbon monoxide simulations in GMI and GEOS-Chem chemical transport models using Aura MLS observations

    NASA Astrophysics Data System (ADS)

    Huang, Lei; Jiang, Jonathan H.; Murray, Lee T.; Damon, Megan R.; Su, Hui; Livesey, Nathaniel J.

    2016-05-01

    This study evaluates the distribution and variation of carbon monoxide (CO) in the upper troposphere and lower stratosphere (UTLS) during 2004-2012 as simulated by two chemical transport models, using the latest version of Aura Microwave Limb Sounder (MLS) observations. The simulated spatial distributions, temporal variations and vertical transport of CO in the UTLS region are compared with those observed by MLS. We also investigate the impact of surface emissions and deep convection on CO concentrations in the UTLS over different regions, using both model simulations and MLS observations. Global Modeling Initiative (GMI) and GEOS-Chem simulations of UTLS CO both show similar spatial distributions to observations. The global mean CO values simulated by both models agree with MLS observations at 215 and 147 hPa, but are significantly underestimated by more than 40 % at 100 hPa. In addition, the models underestimate the peak CO values by up to 70 % at 100 hPa, 60 % at 147 hPa and 40 % at 215 hPa, with GEOS-Chem generally simulating more CO at 100 hPa and less CO at 215 hPa than GMI. The seasonal distributions of CO simulated by both models are in better agreement with MLS in the Southern Hemisphere (SH) than in the Northern Hemisphere (NH), with disagreements between model and observations over enhanced CO regions such as southern Africa. The simulated vertical transport of CO shows better agreement with MLS in the tropics and the SH subtropics than the NH subtropics. We also examine regional variations in the relationships among surface CO emission, convection and UTLS CO concentrations. The two models exhibit emission-convection-CO relationships similar to those observed by MLS over the tropics and some regions with enhanced UTLS CO.

  9. Modeling Gas-phase Glyoxal and Associated Secondary Organic Aerosol Formation in a Megacity using WRF/Chem

    NASA Astrophysics Data System (ADS)

    Wang, K.; Hodzic, A.; Barth, M. C.; Jimenez, J. L.; Volkamer, R.; Ervens, B.; Zhang, Y.

    2011-12-01

    Organic aerosol (OA) as one of a major fine particulate matter in the atmosphere plays an important role in air pollution, human health, and climate forcing. OA is composed of directly emitted primary organic aerosol and chemically produced secondary organic aerosols (SOA). Despite much recent progress in understanding SOA formation, current air quality models cannot explain the magnitude and growth of atmospheric SOA, due to high uncertainties in sources, properties, and chemical reactions of precursors and formation pathways of SOA. Recent laboratory and modeling studies showed that glyoxal may serve as an important SOA precursor in the condensed solution of inorganic or organic aerosol particles (e.g., ammonium sulfate, fulvic acid, and amino acids). In this study, the Weather Research and Forecasting model with chemistry (WRF/Chem) is modified to account for the latest observed gas-phase yields of glyoxal from various volatile organic compounds (VOCs) and the associated SOA formation in the aqueous aerosol phase. The SOA formation in the aqueous aerosol phase is implemented using two approaches. In the first approach, two simplified parameterizations are used to represent the lumped particle-phase chemical processes under dark conditions and photochemical surface uptake. In the second approach, more detailed kinetic glyoxal reactions such as reversible glyoxal uptake, dimer formation of glyoxal, and oligomerization are treated and resolved explicitly. The updated WRF/Chem is assessed over the Mexico City and the surrounding region during March 2006 using the MILAGRO campaign data. Various observations such as organic matter from Aerodyne Aerosol Mass Spectrometer and VOCs from Proton-transfer Ion Trap Mass Spectrometry were compared. The preliminary results showed that the addition of the SOA formation from glyoxal in aqueous particles brings SOA predictions into a better agreement with field observations, in particular in presence of high relative humidity

  10. A new WRF-Chem treatment for studying regional-scale impacts of cloud processes on aerosol and trace gases in parameterized cumuli

    NASA Astrophysics Data System (ADS)

    Berg, L. K.; Shrivastava, M.; Easter, R. C.; Fast, J. D.; Chapman, E. G.; Liu, Y.; Ferrare, R. A.

    2015-02-01

    A new treatment of cloud effects on aerosol and trace gases within parameterized shallow and deep convection, and aerosol effects on cloud droplet number, has been implemented in the Weather Research and Forecasting model coupled with Chemistry (WRF-Chem) version 3.2.1 that can be used to better understand the aerosol life cycle over regional to synoptic scales. The modifications to the model include treatment of the cloud droplet number mixing ratio; key cloud microphysical and macrophysical parameters (including the updraft fractional area, updraft and downdraft mass fluxes, and entrainment) averaged over the population of shallow clouds, or a single deep convective cloud; and vertical transport, activation/resuspension, aqueous chemistry, and wet removal of aerosol and trace gases in warm clouds. These changes have been implemented in both the WRF-Chem chemistry packages as well as the Kain-Fritsch (KF) cumulus parameterization that has been modified to better represent shallow convective clouds. Testing of the modified WRF-Chem has been completed using observations from the Cumulus Humilis Aerosol Processing Study (CHAPS). The simulation results are used to investigate the impact of cloud-aerosol interactions on regional-scale transport of black carbon (BC), organic aerosol (OA), and sulfate aerosol. Based on the simulations presented here, changes in the column-integrated BC can be as large as -50% when cloud-aerosol interactions are considered (due largely to wet removal), or as large as +40% for sulfate under non-precipitating conditions due to sulfate production in the parameterized clouds. The modifications to WRF-Chem are found to account for changes in the cloud droplet number concentration (CDNC) and changes in the chemical composition of cloud droplet residuals in a way that is consistent with observations collected during CHAPS. Efforts are currently underway to port the changes described here to the latest version of WRF-Chem, and it is anticipated

  11. Volcanic ash transport integrated in the WRF-Chem model: a description of the application and verification results from the 2010 Eyjafjallajökull eruption.

    NASA Astrophysics Data System (ADS)

    Stuefer, Martin; Webley, Peter; Grell, Georg; Freitas, Saulo; Kim, Chang Ki; Egan, Sean

    2013-04-01

    Regional volcanic ash dispersion models are usually offline decoupled from the numerical weather prediction model. Here we describe a new functionality using an integrated modeling system that allows simulating emission, transport, and sedimentation of pollutants released during volcanic activities. A volcanic preprocessor tool has been developed to initialize the Weather Research Forecasting model with coupled Chemistry (WRF-Chem) with volcanic ash and sulphur dioxide emissions. Volcanic ash variables were added into WRF-Chem, and the model was applied to study the 2010 eruption of Eyjafjallajökull. We evaluate our results using WRF-Chem with available ash detection data from satellite and airborne sensors, and from ground based Lidar measurements made available through the AeroCom project. The volcanic ash was distributed into 10 different bins according to the particle size ranging from 2 mm to less than 3.9 μm; different particle size distributions derived from historic eruptions were tested. An umbrella shaped initial ash cloud and an empirical relationship between mass eruption rates and eruption heights were used to initialize WRF-Chem. We show WRF-Chem model verification for the Eyjafjallajökull eruptions, which occurred during the months of April and May 2010. The volcanic ash plume dispersed extensively over Europe. Comparisons with satellite remote sensing volcanic ash retrievals showed good agreement during the events, also ground-based LIDAR compared well to the model simulations. The model sensitivity analysis of the Eyjafjallajökull event showed a considerable bias of ass mass concentrations afar from the volcano depending on initial ash size and eruption rate assumptions. However the WRF-Chem model initialized with reliable eruption source parameters produced good quality forecasts, and will be tested for operational volcanic ash transport predictions.

  12. GW calculations of band offsets at AlN/GaN interfaces.

    NASA Astrophysics Data System (ADS)

    Cociorva, Daniel; Wilkins, John W.

    1998-03-01

    We study the quasiparticle bands at the interface of AlN and GaN using the GW approximation for the electron self-energy. Two structures are studied: the zinc-blende (cubic) interface in the (111) direction and the wurtzite (hexagonal) interface in the (001) direction. Our short superlattices are consistent with 4×4 LDA work(F. Bernardini et al.), Materials Research Society symposia proceedings 449, 923 (1997). and ``1×2'' GW work.(A. Rubio et al.), Phys. Rev. B 49, 1952 (1994). For comparison with recent experiments we are implementing a scalable parallel algorithm based on the reciprocal space formulation(M. S. Hybertsen and S. G. Louie, Phys. Rev. Lett. 55), 1418 (1985). to determine the self energy for thicker superlattices.

  13. Comment on ``The effects of Bohm potential on ion-acoustic solitary waves interaction in a nonplanar quantum plasma'' [Phys. Plasmas 17, 082307 (2010)

    NASA Astrophysics Data System (ADS)

    Akbari-Moghanjoughi, M.

    2010-11-01

    Recently, Li [Phys. Plasmas 17, 082307 (2010)] has studied the effects of Bohm potential on interaction of nonplanar ion-acoustic solitary waves in an unmagnetized electron-positron-ion quantum plasma. In his work the extended reductive perturbation technique has been employed to reduce the basic quantum hydrodynamics plasma equations to Korteweg-de Vries evolution equations (one for each wave) as well as other coupled differential equations describing the phase variation of the resulting solitary waves. The calculated collisional phase-shifts are then numerically evaluated in terms of plasma parameters such as the fractional positron to ion number-density p, relative electron to positron Fermi-temperature σ and the quantum diffraction parameter H. We show that in the chosen plasma model, the parameters p and σ are not independent quantum plasma parameters which has important consequences on the graphical interpretations presented in the mentioned article.

  14. Comment on 'The effects of Bohm potential on ion-acoustic solitary waves interaction in a nonplanar quantum plasma' [Phys. Plasmas 17, 082307 (2010)

    SciTech Connect

    Akbari-Moghanjoughi, M.

    2010-11-15

    Recently, Li [Phys. Plasmas 17, 082307 (2010)] has studied the effects of Bohm potential on interaction of nonplanar ion-acoustic solitary waves in an unmagnetized electron-positron-ion quantum plasma. In his work the extended reductive perturbation technique has been employed to reduce the basic quantum hydrodynamics plasma equations to Korteweg-de Vries evolution equations (one for each wave) as well as other coupled differential equations describing the phase variation of the resulting solitary waves. The calculated collisional phase-shifts are then numerically evaluated in terms of plasma parameters such as the fractional positron to ion number-density p, relative electron to positron Fermi-temperature {sigma} and the quantum diffraction parameter H. We show that in the chosen plasma model, the parameters p and {sigma} are not independent quantum plasma parameters which has important consequences on the graphical interpretations presented in the mentioned article.

  15. Role of Wet Scavenging of HOx Precursors in DC3 Oklahoma and Alabama Thunderstorms as Determined Using Aircraft Observations and Results from WRF-Chem Simulations

    NASA Astrophysics Data System (ADS)

    Bela, M. M.; Barth, M. C.; Toon, O. B.; Li, Y.; Pickering, K. E.; Cummings, K.; Allen, D. J.; O'Sullivan, D. W.; Fried, A.; Homeyer, C. R.; Morrison, H.

    2014-12-01

    In deep convective storms wet scavenging of soluble species as well as aqueous and ice chemistry affects the net transport of HOx precursors to the upper troposphere (UT), and thus impacts UT O3 production, air quality and climate. The DC3 (Deep Convective Clouds and Chemistry) field campaign took place in the central US from May-June 2012 and sampled inflow and outflow of convective storms with different dynamical and emission characteristics. This work compares wet scavenging and net transport of HOx precursors and other soluble trace gases in the DC3 May 29 Oklahoma and May 21 Alabama thunderstorms. WRF-Chem simulations at cloud resolving scales (dx=1km) are conducted with two different wet scavenging schemes. The first scheme, based on Neu and Prather (ACP, 2012), removes gases in precipitation and includes ice deposition of HNO3. However, it does not transport species dissolved in hydrometeors, and uses a constant retention fraction for soluble species during hydrometeor freezing. The second scheme, described in Barth et al. (JGR, 2001), tracks solute in individual hydrometeor classes, and includes aqueous chemistry and ice deposition of additional species. A new capability to specify the fraction of each species that is retained in ice upon hydrometeor freezing is added, and sensitivity simulations are compared with observations to determine the best estimate of the retention factor for each species. Simulated vertical distributions of trace gases of varying solubilities within the storm and immediately surrounding the storm are compared with aircraft observations in storm inflow and outflow regions. Scavenging efficiencies are calculated from the model by several flux methods and compared with scavenging efficiencies derived from observations. For the Oklahoma storm, using the Neu and Prather scheme, observed mean vertical profiles of SO2, HNO3, H2O2 and CH3OOH in outflow are better represented in the model when scavenging is included. While H2O2 is two

  16. Impact of Gas-Phase Mechanisms on Weather Research Forecasting Model with Chemistry (WRF/Chem) Predictions: Mechanism Implementation and Comparative Evaluation

    EPA Science Inventory

    Gas-phase mechanisms provide important oxidant and gaseous precursors for secondary aerosol formation. Different gas-phase mechanisms may lead to different predictions of gases, aerosols, and aerosol direct and indirect effects. In this study, WRF/Chem-MADRID simulations are cond...

  17. Comment on "Simulation of Surface Ozone Pollution in the Central Gulf Coast Region Using WRF/Chem Model: Sensitivity to PBL and Land Surface Physics"

    EPA Science Inventory

    A recently published meteorology and air quality modeling study has several serious deficiencies deserving comment. The study uses the weather research and forecasting/chemistry (WRF/Chem) model to compare and evaluate boundary layer and land surface modeling options. The most se...

  18. ChemEd X Data: Exposing Students to Open Scientific Data for Higher-Order Thinking and Self-Regulated Learning

    ERIC Educational Resources Information Center

    Eklund, Brandon; Prat-Resina, Xavier

    2014-01-01

    ChemEd X Data is an open web tool that collects and curates physical and chemical data of hundreds of substances. This tool allows students to navigate, select, and graphically represent data such as boiling and melting points, enthalpies of combustion, and heat capacities for hundreds of molecules. By doing so, students can independently identify…

  19. University-School Partnerships: On the Impact on Students of Summer Schools (for School Students Aged 17-18) Run by Bristol ChemLabs

    ERIC Educational Resources Information Center

    Shaw, A. J.; Harrison, T. G.; Croker, S. J.; Medley, M.; Sellou, L.; Shallcross, K. L.; Williams, S, J.; Grayson, D. J.; Shallcross, D. E.

    2010-01-01

    Chemistry summer schools for 17-18 year old school students in the UK were run by Bristol ChemLabS, a Centre for Excellence in Teaching and Learning in Chemistry at the University of Bristol. Students attending were all studying Chemistry at post-16 level (A level in the UK) and experienced not only new practical techniques but also lectures on…

  20. ConfChem Conference on Flipped Classroom: Reclaiming Face Time--How an Organic Chemistry Flipped Classroom Provided Access to Increased Guided Engagement

    ERIC Educational Resources Information Center

    Trogden, Bridget G.

    2015-01-01

    Students' active engagement is one of the most critical challenges to any successful learning environment. The blending of active engagement along with rich, meaningful content is necessary for chemical educators to re-examine the purpose of the chemistry classroom. The Spring 2014 ConfChem conference, Flipped Classroom, was held from May 9 to…

  1. Multiyear applications of WRF/Chem over continental U.S.: Model evaluation, variation trend, and impacts of boundary conditions

    NASA Astrophysics Data System (ADS)

    Yahya, Khairunnisa; He, Jian; Zhang, Yang

    2015-12-01

    Multiyear applications of an online-coupled meteorology-chemistry model allow an assessment of the variation trends in simulated meteorology, air quality, and their interactions to changes in emissions and meteorology, as well as the impacts of initial and boundary conditions (ICONs/BCONs) on simulated aerosol-cloud-radiation interactions over a period of time. In this work, the Weather Research and Forecasting model with Chemistry version 3.4.1 (WRF/Chem v. 3.4.1) with the 2005 Carbon Bond mechanism coupled with the Volatility Basis Set module for secondary organic aerosol formation (WRF/Chem-CB05-VBS) is applied for multiple years (2001, 2006, and 2010) over continental U.S. This work also examines the changes in simulated air quality and meteorology due to changes in emissions and meteorology and the model's capability in reproducing the observed variation trends in species concentrations from 2001 to 2010. In addition, the impacts of the chemical ICONs/BCONs on model predictions are analyzed. ICONs/BCONs are downscaled from two global models, the modified Community Earth System Model/Community Atmosphere model version 5.1 (CESM/CAM v5.1) and the Monitoring Atmospheric Composition and Climate model (MACC). The evaluation of WRF/Chem-CB05-VBS simulations with the CESM ICONs/BCONs for 2001, 2006, and 2010 shows that temperature at 2 m (T2) is underpredicted for all three years likely due to inaccuracies in soil moisture and soil temperature, resulting in biases in surface relative humidity, wind speed, and precipitation. With the exception of cloud fraction, other aerosol-cloud variables including aerosol optical depth, cloud droplet number concentration, and cloud optical thickness are underpredicted for all three years, resulting in overpredictions of radiation variables. The model performs well for O3 and particulate matter with diameter less than or equal to 2.5 (PM2.5) for all three years comparable to other studies from literature. The model is able to

  2. Modeling Urban Air Quality in the Berlin-Brandenburg Region: Evaluation of a WRF-Chem Setup

    NASA Astrophysics Data System (ADS)

    Kuik, F.; Churkina, G.; Butler, T. M.; Lauer, A.; Mar, K. A.

    2015-12-01

    Air pollution is the number one environmental cause of premature deaths in Europe. Despite extensive regulations, air pollution remains a challenging issue, especially in urban areas. For studying air quality in the Berlin-Brandenburg region of Germany the Weather Research and Forecasting Model with Chemistry (WRF-Chem) is set up and evaluated against meteorological and air quality observations from monitoring stations as well as from a field campaign conducted in 2014 (incl. black carbon, VOCs as well as mobile measurements of particle size distribution and particle mass). The model setup includes 3 nested domains with horizontal resolutions of 15km, 3km, and 1km, online biogenic emissions using MEGAN 2.0, and anthropogenic emissions from the TNO-MACC-II inventory. This work serves as a basis for future studies on different aspects of air pollution in the Berlin-Brandenburg region, including how heat waves affect emissions of biogenic volatile organic compounds (BVOC) from urban vegetation (summer 2006) and the impact of selected traffic measures on air quality in the Berlin-Brandenburg area (summer 2014). The model represents the meteorology as observed in the region well for both periods. An exception is the heat wave period in 2006, where the temperature simulated with 3km and 1km resolutions is biased low by around 2°C for urban built-up stations. First results of simulations with chemistry show that, on average, WRF-Chem simulates concentrations of O3 well. However, the 8 hr maxima are underestimated, and the minima are overestimated. While NOx daily means are modeled reasonably well for urban stations, they are overestimated for suburban stations. PM10 concentrations are underestimated by the model. The biases and correlation coefficients of simulated O3, NOx, and PM10 in comparison to surface observations do not show improvements for the 1km domain in comparison to the 3km domain. To improve the model performance of the 1km domain we will include an

  3. Trans-Pacific transport and evolution of aerosols: evaluation of quasi-global WRF-Chem simulation with multiple observations

    NASA Astrophysics Data System (ADS)

    Hu, Zhiyuan; Zhao, Chun; Huang, Jianping; Leung, L. Ruby; Qian, Yun; Yu, Hongbin; Huang, Lei; Kalashnikova, Olga V.

    2016-05-01

    A fully coupled meteorology-chemistry model (WRF-Chem, the Weather Research and Forecasting model coupled with chemistry) has been configured to conduct quasi-global simulation for 5 years (2010-2014) and evaluated with multiple observation data sets for the first time. The evaluation focuses on the simulation over the trans-Pacific transport region using various reanalysis and observational data sets for meteorological fields and aerosol properties. The simulation generally captures the overall spatial and seasonal variability of satellite retrieved aerosol optical depth (AOD) and absorbing AOD (AAOD) over the Pacific that is determined by the outflow of pollutants and dust and the emissions of marine aerosols. The assessment of simulated extinction Ångström exponent (EAE) indicates that the model generally reproduces the variability of aerosol size distributions as seen by satellites. In addition, the vertical profile of aerosol extinction and its seasonality over the Pacific are also well simulated. The difference between the simulation and satellite retrievals can be mainly attributed to model biases in estimating marine aerosol emissions as well as the satellite sampling and retrieval uncertainties. Compared with the surface measurements over the western USA, the model reasonably simulates the observed magnitude and seasonality of dust, sulfate, and nitrate surface concentrations, but significantly underestimates the peak surface concentrations of carbonaceous aerosol likely due to model biases in the spatial and temporal variability of biomass burning emissions and secondary organic aerosol (SOA) production. A sensitivity simulation shows that the trans-Pacific transported dust, sulfate, and nitrate can make significant contribution to surface concentrations over the rural areas of the western USA, while the peaks of carbonaceous aerosol surface concentrations are dominated by the North American emissions. Both the retrievals and simulation show small

  4. Trans-Pacific transport and evolution of aerosols: Evaluation of quasi-global WRF-Chem simulation with multiple observations

    DOE PAGES

    Hu, Zhiyuan; Zhao, Chun; Huang, Jianping; Leung, L. Ruby; Qian, Yun; Yu, Hongbin; Huang, Lei; Kalashnikova, Olga V.

    2016-05-10

    A fully coupled meteorology-chemistry model (WRF-Chem, the Weather Research and Forecasting model coupled with chemistry) has been configured to conduct quasi-global simulation for 5 years (2010–2014) and evaluated with multiple observation data sets for the first time. The evaluation focuses on the simulation over the trans-Pacific transport region using various reanalysis and observational data sets for meteorological fields and aerosol properties. The simulation generally captures the overall spatial and seasonal variability of satellite retrieved aerosol optical depth (AOD) and absorbing AOD (AAOD) over the Pacific that is determined by the outflow of pollutants and dust and the emissions of marine aerosols.more » The assessment of simulated extinction Ångström exponent (EAE) indicates that the model generally reproduces the variability of aerosol size distributions as seen by satellites. In addition, the vertical profile of aerosol extinction and its seasonality over the Pacific are also well simulated. The difference between the simulation and satellite retrievals can be mainly attributed to model biases in estimating marine aerosol emissions as well as the satellite sampling and retrieval uncertainties. Compared with the surface measurements over the western USA, the model reasonably simulates the observed magnitude and seasonality of dust, sulfate, and nitrate surface concentrations, but significantly underestimates the peak surface concentrations of carbonaceous aerosol likely due to model biases in the spatial and temporal variability of biomass burning emissions and secondary organic aerosol (SOA) production. A sensitivity simulation shows that the trans-Pacific transported dust, sulfate, and nitrate can make significant contribution to surface concentrations over the rural areas of the western USA, while the peaks of carbonaceous aerosol surface concentrations are dominated by the North American emissions. Both the retrievals and simulation show

  5. Trans-Pacific transport and evolution of aerosols: evaluation of quasi-global WRF-Chem simulation with multiple observations

    SciTech Connect

    Hu, Zhiyuan; Zhao, Chun; Huang, Jianping; Leung, L. Ruby; Qian, Yun; Yu, Hongbin; Huang, Lei; Kalashnikova, Olga V.

    2016-01-01

    A fully coupled meteorology-chemistry model (WRF-Chem, the Weather Research and Forecasting model coupled with chemistry) has been configured to conduct quasi-global simulation for 5 years (2010–2014) and evaluated with multiple observation data sets for the first time. The evaluation focuses on the simulation over the trans-Pacific transport region using various reanalysis and observational data sets for meteorological fields and aerosol properties. The simulation generally captures the overall spatial and seasonal variability of satellite retrieved aerosol optical depth (AOD) and absorbing AOD (AAOD) over the Pacific that is determined by the outflow of pollutants and dust and the emissions of marine aerosols. The assessment of simulated extinction Ångström exponent (EAE) indicates that the model generally reproduces the variability of aerosol size distributions as seen by satellites. In addition, the vertical profile of aerosol extinction and its seasonality over the Pacific are also well simulated. The difference between the simulation and satellite retrievals can be mainly attributed to model biases in estimating marine aerosol emissions as well as the satellite sampling and retrieval uncertainties. Compared with the surface measurements over the western USA, the model reasonably simulates the observed magnitude and seasonality of dust, sulfate, and nitrate surface concentrations, but significantly underestimates the peak surface concentrations of carbonaceous aerosol likely due to model biases in the spatial and temporal variability of biomass burning emissions and secondary organic aerosol (SOA) production. A sensitivity simulation shows that the trans-Pacific transported dust, sulfate, and nitrate can make significant contribution to surface concentrations over the rural areas of the western USA, while the peaks of carbonaceous aerosol surface concentrations are dominated by the North American emissions. Both the retrievals and simulation show small

  6. Assessing regional scale predictions of aerosols, marine stratocumulus, and their interactions during VOCALS-REx using WRF-Chem

    SciTech Connect

    Yang Q.; Lee Y.; Gustafson Jr., W. I.; Fast, J. D.; Wang, H.; Easter, R. C.; Morrison, H.; Chapman, E. G.; Spak, S. N.; Mena-Carrasco, M. A.

    2011-12-02

    This study assesses the ability of the recent chemistry version (v3.3) of the Weather Research and Forecasting (WRF-Chem) model to simulate boundary layer structure, aerosols, stratocumulus clouds, and energy fluxes over the Southeast Pacific Ocean. Measurements from the VAMOS Ocean-Cloud-Atmosphere-Land Study Regional Experiment (VOCALS-REx) and satellite retrievals (i.e., products from the MODerate resolution Imaging Spectroradiometer (MODIS), Clouds and Earth's Radiant Energy System (CERES), and GOES-10) are used for this assessment. The Morrison double-moment microphysics scheme is newly coupled with interactive aerosols in the model. The 31-day (15 October-16 November 2008) WRF-Chem simulation with aerosol-cloud interactions (AERO hereafter) is also compared to a simulation (MET hereafter) with fixed cloud droplet number concentrations in the microphysics scheme and simplified cloud and aerosol treatments in the radiation scheme. The well-simulated aerosol quantities (aerosol number, mass composition and optical properties), and the inclusion of full aerosol-cloud couplings lead to significant improvements in many features of the simulated stratocumulus clouds: cloud optical properties and microphysical properties such as cloud top effective radius, cloud water path, and cloud optical thickness. In addition to accounting for the aerosol direct and semi-direct effects, these improvements feed back to the simulation of boundary-layer characteristics and energy budgets. Particularly, inclusion of interactive aerosols in AERO strengthens the temperature and humidity gradients within the capping inversion layer and lowers the marine boundary layer (MBL) depth by 130 m from that of the MET simulation. These differences are associated with weaker entrainment and stronger mean subsidence at the top of the MBL in AERO. Mean top-of-atmosphere outgoing shortwave fluxes, surface latent heat, and surface downwelling longwave fluxes are in better agreement with observations

  7. Assessing the CAM5 Physics Suite in the WRF-Chem Model: Implementation, Resolution Sensitivity, and a First Evaluation for a Regional Case Study

    SciTech Connect

    Ma, Po-Lun; Rasch, Philip J.; Fast, Jerome D.; Easter, Richard C.; Gustafson, William I.; Liu, Xiaohong; Ghan, Steven J.; Singh, Balwinder

    2014-05-06

    A suite of physical parameterizations (deep and shallow convection, turbulent boundary layer, aerosols, cloud microphysics, and cloud fraction) from the global climate model Community Atmosphere Model version 5.1 (CAM5) has been implemented in the regional model Weather Research and Forecasting with chemistry (WRF-Chem). A downscaling modeling framework with consistent physics has also been established in which both global and regional simulations use the same emissions and surface fluxes. The WRF-Chem model with the CAM5 physics suite is run at multiple horizontal resolutions over a domain encompassing the northern Pacific Ocean, northeast Asia, and northwest North America for April 2008 when the ARCTAS, ARCPAC, and ISDAC field campaigns took place. These simulations are evaluated against field campaign measurements, satellite retrievals, and ground-based observations, and are compared with simulations that use a set of common WRF-Chem Parameterizations. This manuscript describes the implementation of the CAM5 physics suite in WRF-Chem provides an overview of the modeling framework and an initial evaluation of the simulated meteorology, clouds, and aerosols, and quantifies the resolution dependence of the cloud and aerosol parameterizations. We demonstrate that some of the CAM5 biases, such as high estimates of cloud susceptibility to aerosols and the underestimation of aerosol concentrations in the Arctic, can be reduced simply by increasing horizontal resolution. We also show that the CAM5 physics suite performs similarly to a set of parameterizations commonly used in WRF-Chem, but produces higher ice and liquid water condensate amounts and near-surface black carbon concentration. Further evaluations that use other mesoscale model parameterizations and perform other case studies are needed to infer whether one parameterization consistently produces results more consistent with observations.

  8. Energetic ion bombarded Fe/Al multilayers

    SciTech Connect

    Al-Busaidy, M.S.; Crapper, M.D.

    2006-05-15

    The utility of ion-assisted deposition is investigated to explore the possibility of counteracting the deficiency of back-reflected current of Ar neutrals in the case of lighter elements such as Al. A range of energetically ion bombarded Fe/Al multilayers sputtered with applied surface bias of 0, -200, or -400 V were deposited onto Si(111) substrates in an argon atmosphere of 4 mTorr using a computer controlled dc magnetron sputtering system. Grazing incidence reflectivity and rocking curve scans by synchrotron x rays of wavelength of 1.38 A were used to investigate the structures of the interfaces produced. Substantial evidence has been gathered to suggest the gradual suppression of interfacial mixing and reduction in interfacial roughness with increases of applied bias. The densification of the Al microstructure was noticeable and may be a consequence of resputtering attributable to the induced ion bombardment. The average interfacial roughnesses were calculated for the 0, -200, and -400 V samples to be 7{+-}0.5, 6{+-}0.5, and 5{+-}0.5 A respectfully demonstrating a 30% improvement in interface quality. Data from rocking curve scans point to improved long-range correlated roughness in energetically deposited samples. The computational code based on the recursive algorithm developed by Parratt [Phys. Rev. 95, 359 (1954)] was successful in the simulation of the specular reflectivity curves.

  9. Evaluation of aerosol optical properties of GEOS-Chem over East Asia during the DRAGON-Asia 2012 campaign

    NASA Astrophysics Data System (ADS)

    Jo, D. S.; Park, R.; Kim, J.

    2015-12-01

    A nested version of 3-D chemical transport model (GEOS-Chem v9-01-02) is evaluated over East Asia during the Distributed Regional Aerosol Gridded Observation Networks (DRAGON)-Asia 2012 campaign period, focusing on fine-mode aerosol optical depth (fAOD) and single scattering albedo (SSA). Both are important to assess the effect of anthropogenic aerosols on climate. We compare the daily mean simulated optical properties of aerosols with the observations from DRAGON-Asia campaign for March-May, 2012 (provided in level 2.0: cloud screened and quality assured). We find that the model reproduces the observed daily variability of fAOD (R=0.67), but overestimates the magnitude by 30%, which is in general consistent with other global model comparisons from ACCMIP. However, a significant high bias in the model is found compared to the observed SSA at 440 nm, which is important for determining the sign of aerosol radiative forcing. In order to understand causes for this gap we conduct several sensitivity tests by changing source magnitudes and input parameters of aerosols, affecting the aerosol optical properties under various atmospheric conditions, which allows us to reduce the gap and to find the optimal values in the model.

  10. Evaluating Observational Constraints on N2O Emissions via Information Content Analysis Using GEOS-Chem and its Adjoint

    NASA Astrophysics Data System (ADS)

    Wells, K. C.; Millet, D. B.; Bousserez, N.; Henze, D. K.; Chaliyakunnel, S.; Griffis, T. J.; Dlugokencky, E. J.; Prinn, R. G.; O'Doherty, S.; Weiss, R. F.; Dutton, G. S.; Elkins, J. W.; Krummel, P. B.; Langenfelds, R. L.; Steele, P.

    2015-12-01

    Nitrous oxide (N2O) is a long-lived greenhouse gas with a global warming potential approximately 300 times that of CO2, and plays a key role in stratospheric ozone depletion. Human perturbation of the nitrogen cycle has led to a rise in atmospheric N2O, but large uncertainties exist in the spatial and temporal distribution of its emissions. Here we employ a 4D-Var inversion framework for N2O based on the GEOS-Chem chemical transport model and its adjoint to derive new constraints on the space-time distribution of global land and ocean N2O fluxes. Based on an ensemble of global surface measurements, we find that emissions are overestimated over Northern Hemisphere land areas and underestimated in the Southern Hemisphere. Assigning these biases to particular land or ocean regions is more difficult given the long lifetime of N2O. To quantitatively evaluate where the current N2O observing network provides local and regional emission constraints, we apply a new, efficient information content analysis technique involving radial basis functions. The technique yields optimal state vector dimensions for N2O source inversions, with model grid cells grouped in space and time according to the resolution that can actually be provided by the network of global observations. We then use these optimal state vectors in an analytical inversion to refine current top-down emission estimates.

  11. Phase transformation of poled "chem-prep" PZT 95/5-2Nb ceramic under quasi-static loading conditions.

    SciTech Connect

    Lee, Moo Yul; Montgomery, Stephen Tedford; Hofer, John H.

    2004-10-01

    Specimens of poled 'chem-prep' PNZT ceramic from batch HF803 were tested under hydrostatic, uniaxial, and constant stress difference loading conditions at three temperatures of -55, 25, and 75 C and pressures up to 500 MPa. The objective of this experimental study was to obtain the electro-mechanical properties of the ceramic and the criteria of FE (Ferroelectric) to AFE (Antiferroelectric) phase transformations so that grain-scale modeling efforts can develop and test models and codes using realistic parameters. The poled ceramic undergoes anisotropic deformation during the transition from a FE to an AFE structure. The lateral strain measured parallel to the poling direction was typically 35 % greater than the strain measured perpendicular to the poling direction. The rates of increase in the phase transformation pressures per temperature changes were practically identical for both unpoled and poled PNZT HF803 specimens. We observed that the retarding effect of temperature on the kinetics of phase transformation appears to be analogous to the effect of shear stress. We also observed that the FE-to-AFE phase transformation occurs in poled ceramic when the normal compressive stress, acting perpendicular to a crystallographic plane about the polar axis, equals the hydrostatic pressure at which the transformation otherwise takes place.

  12. Chem-Prep PZT 95/5 for Neutron Generator Applications: Powder Fractionation Study of Production-Scale Powders

    SciTech Connect

    MOORE, DIANA L.; VOIGT, JAMES A.; WATSON, CHAD S.; MCKENZIE, BONNIE B.; MOORE, ROGER H.; HUTCHINSON, MICHAEL A.; LOCKWOOD, STEVEN J.; RODMAN-GONZALES, EMILY D.

    2003-06-01

    The Materials Chemistry Department 1846 has developed a lab-scale chem-prep process for the synthesis of PNZT 95/5, referred to as the ''SP'' process (Sandia Process). This process (TSP) has been successfully transferred to and scaled-up by Department 14192 (Ceramics and Glass Department), producing the larger quantities of PZT powder required to meet the future supply needs of Sandia for neutron generator production. The particle size distributions of TSP powders routinely have been found to contain a large particle size fraction that was absent in development (SP) powders. This SAND report documents experimental studies focused on characterizing these particles and assessing their potential impact on material performance. To characterize these larger particles, fractionation of several TSP powders was performed. The ''large particle size fractions'' obtained were characterized by particle size analysis, SEM, and ICP analysis and incorporated into compacts and sintered. Large particles were found to be very similar in structure and composition as the bulk of the powder. Studies showed that the large-size fractions of the powders behave similarly to the non-fractionated powder with respect to the types of microstructural features once sintered. Powders were also compared that were prepared using different post-synthesis processing (i.e. differences in precipitate drying). Results showed that these powders contained different amounts and sizes of porous inclusions when sintered. How this affects the functional performance of the PZT 95/5 material is the subject of future investigations.

  13. Projecting Future Changes in Seasonal Vegetative Exposure to Ozone in the Western US Using GEOS-Chem Adjoint

    NASA Astrophysics Data System (ADS)

    Lapina, K.; Henze, D. K.; Milford, J. B.

    2014-12-01

    Frequent exposure to elevated levels of ozone leads to negative impacts on ecosystems including the loss of ozone-sensitive tree species and agricultural crops in many regions of the United States. Information on emission sources contributing to these losses is crucial for developing a successful strategy to mitigate the negative effects of ozone on vegetation. A cumulative ozone exposure metric, W126, has been considered by the US EPA for use as secondary ozone standard. The rural West of the US has been demonstrated to have an especially great potential for disconnect between attaining primary versus W126-based ozone standards. In this work we separate the relative impact of emissions sources for the W126 in the Western US using forward and adjoint simulations with the global chemical transport model GEOS-Chem. The obtained source contributions are separated by different locations, species, and sectors and are combined with representative concentration pathway (RCP) anthropogenic emission scenarios to project future changes in W126 through 2050. Focusing on the foreign influences we find that the change in Chinese emissions alone is projected to lead to up to 20% increase in the W126 levels in the West and is strongly dependent on the RCP scenario. We further use concentration-response functions based on the W126 index to estimate the loss of four ozone-sensitive species in the West - ponderosa pine, Douglas Fir, red alder and quacking aspen.

  14. Handheld chem/biosensor using extreme conformational changes in designed binding proteins to enhance surface plasmon resonance (SPR)

    NASA Astrophysics Data System (ADS)

    Lepak, Lori A.; Schnatz, Peter; Bendoym, Igor; Kosciolek, Derek; Koder, Ronald; Crouse, David T.

    2016-05-01

    We present research results centered on development of a highly sensitive handheld chem/biosensor device using a novel class of engineered proteins, designed to undergo extreme conformational changes upon binding their target, which in turn cause extreme changes in refractive index in the protein layer. These proteins are attached to a detector chip with a structured metasurface, to translate the refractive index change into an enhanced shift in surface plasmon resonances (SPR), thereby improving the sensitivity of the overall detector relatively to current commercially available SPR systems. Theoretical calculations have demonstrated the potential of the conformational changes in the engineered proteins to provide the desired change in refractive index. A plasmonic chip with a simple grating metasurface structure was designed to maximize the SPR shift. A prototype chip and a prototype for the overall device housing were fabricated with the inclusion of all other required (commercially available) optical components. The proposed device holds considerable promise as a low-cost, highly sensitive, field-deployable detection system for chemical and biological toxins.

  15. Chemical compound navigator: a web-based chem-BLAST, chemical taxonomy-based search engine for browsing compounds.

    PubMed

    Prasanna, M D; Vondrasek, Jiri; Wlodawer, Alexander; Rodriguez, H; Bhat, T N

    2006-06-01

    A novel technique to annotate, query, and analyze chemical compounds has been developed and is illustrated by using the inhibitor data on HIV protease-inhibitor complexes. In this method, all chemical compounds are annotated in terms of standard chemical structural fragments. These standard fragments are defined by using criteria, such as chemical classification; structural, chemical, or functional groups; and commercial, scientific or common names or synonyms. These fragments are then organized into a data tree based on their chemical substructures. Search engines have been developed to use this data tree to enable query on inhibitors of HIV protease (http://xpdb.nist.gov/hivsdb/hivsdb.html). These search engines use a new novel technique, Chemical Block Layered Alignment of Substructure Technique (Chem-BLAST) to search on the fragments of an inhibitor to look for its chemical structural neighbors. This novel technique to annotate and query compounds lays the foundation for the use of the Semantic Web concept on chemical compounds to allow end users to group, sort, and search structural neighbors accurately and efficiently. During annotation, it enables the attachment of "meaning" (i.e., semantics) to data in a manner that far exceeds the current practice of associating "metadata" with data by creating a knowledge base (or ontology) associated with compounds. Intended users of the technique are the research community and pharmaceutical industry, for which it will provide a new tool to better identify novel chemical structural neighbors to aid drug discovery.

  16. The ChemScreen project to design a pragmatic alternative approach to predict reproductive toxicity of chemicals.

    PubMed

    van der Burg, Bart; Wedebye, Eva Bay; Dietrich, Daniel R; Jaworska, Joanna; Mangelsdorf, Inge; Paune, Eduard; Schwarz, Michael; Piersma, Aldert H; Kroese, E Dinant

    2015-08-01

    There is a great need for rapid testing strategies for reproductive toxicity testing, avoiding animal use. The EU Framework program 7 project ChemScreen aimed to fill this gap in a pragmatic manner preferably using validated existing tools and place them in an innovative alternative testing strategy. In our approach we combined knowledge on critical processes affected by reproductive toxicants with knowledge on the mechanistic basis of such effects. We used in silico methods for prescreening chemicals for relevant toxic effects aiming at reduced testing needs. For those chemicals that need testing we have set up an in vitro screening panel that includes mechanistic high throughput methods and lower throughput assays that measure more integrative endpoints. In silico pharmacokinetic modules were developed for rapid exposure predictions via diverse exposure routes. These modules to match in vitro and in vivo exposure levels greatly improved predictivity of the in vitro tests. As a further step, we have generated examples how to predict reproductive toxicity of chemicals using available data. We have executed formal validations of panel constituents and also used more innovative manners to validate the test panel using mechanistic approaches. We are actively engaged in promoting regulatory acceptance of the tools developed as an essential step towards practical application, including case studies for read-across purposes. With this approach, a significant saving in animal use and associated costs seems very feasible.

  17. Visualisation of the chemical space of fragments, lead-like and drug-like molecules in PubChem.

    PubMed

    van Deursen, Ruud; Blum, Lorenz C; Reymond, Jean-Louis

    2011-07-01

    The 4.5 million organic molecules with up to 20 non-hydrogen atoms in PubChem were analyzed using the MQN-system, which consists in 42 integer value descriptors of molecular structure. The 42-dimensional MQN-space was visualised by principal component analysis and representation of the (PC1, PC2), (PC1, PC3) and (PC2, PC3) planes. The molecules were organized according to ring count (PC1, 38% of variance), the molecular size (PC2, 25% of variance), and the H-bond acceptor count (PC3, 12% of variance). Compounds following Lipinski's bioavailability, Oprea's lead-likeness and Congreve's fragment-likeness criteria formed separated groups in MQN-space visible in the (PC2, PC3) plane. MQN-similarity searches of the 4.5 million molecules (see the browser available at www.gdb.unibe.ch ) gave significant enrichment factors for recovering groups of fragment-sized bioactive compounds related to ten different biological targets taken from Chembl, allowing lead-hopping relationships not seen with substructure fingerprint similarity searches. The diversity of different compound series was analyzed by MQN-distance histograms. PMID:21618008

  18. Acute toxicity and hazard assessment of Rodeo®, X-77 Spreader®, and Chem-Trol® to aquatic invertebrates

    USGS Publications Warehouse

    Henry, C. J.; Higgins, K. F.; Buhl, K.J.

    1994-01-01

    The herbicide Rodeo® provides waterfowl managers with an effective chemical tool for creating open water habitats in wetlands if its use does not adversely affect native invertebrate communities. The survival of caged Chironomus spp. (midge), Hyalella azteca (amphipod),Stagnicola elodes (pond snail), and Nephelopsis obscura (leech) was assessed in prairie pothole wetlands treated by air with a tank mixture of Rodeo®, the surfactant X-77 Spreader®, and the drift retardant Chem-Trol® at a rate recommended for controlling cattails. Laboratory studies were then conducted to determine the acute toxicities of Rodeo®, X-77 Spreader®, and Chem-Trol®, individually and in simulated tank mixtures, to the same invertebrates and to Daphnia magna in reconstituted water representative of these wetlands. There was no difference in the survival of caged invertebrates between treated and reference wetlands after 21 days. Based on nominal concentrations of the formulations, X-77 Spreader® (LC50s=2.0–14.1 mg/L) was about 83–136 times more toxic than Rodeo® (LC50s=218–1216 mg/L) to aquatic invertebrates. Chem-Trol® killed ≤10% of the animals at 10,000 mg/L and ≤50% of the animals at 28,000 mg/L. Daphnia magna were more sensitive than the other species to X-77 Spreader®, Rodeo®, and the simulated Rodeo® tank mixture (RTM). The joint toxic action of the RTM was additive for amphipods and midges, greater than additive for leeches, and was less than additive for daphnids. X-77 Spreader® was the major toxic component in the RTM. Binary mixtures of X-77 Spreader®, Rodeo®, and Chem-Trol® at tank mixture and equitoxic ratios also showed additive toxicity to amphipods. The use of Rodeo® (applied as a tank mixture with X-77 Spreader® and Chem-Trol®) as a management tool in wetlands does not pose an acute hazard to native aquatic invertebrates because the concentrations of Rodeo®, X-77 Spreader®, and Chem-Trol® found to be acutely toxic to these invertebrates were

  19. A new WRF-Chem treatment for studying regional-scale impacts of cloud processes on aerosol and trace gases in parameterized cumuli

    DOE PAGES

    Berg, L. K.; Shrivastava, M.; Easter, R. C.; Fast, J. D.; Chapman, E. G.; Liu, Y.; Ferrare, R. A.

    2015-02-24

    A new treatment of cloud effects on aerosol and trace gases within parameterized shallow and deep convection, and aerosol effects on cloud droplet number, has been implemented in the Weather Research and Forecasting model coupled with Chemistry (WRF-Chem) version 3.2.1 that can be used to better understand the aerosol life cycle over regional to synoptic scales. The modifications to the model include treatment of the cloud droplet number mixing ratio; key cloud microphysical and macrophysical parameters (including the updraft fractional area, updraft and downdraft mass fluxes, and entrainment) averaged over the population of shallow clouds, or a single deep convectivemore » cloud; and vertical transport, activation/resuspension, aqueous chemistry, and wet removal of aerosol and trace gases in warm clouds. These changes have been implemented in both the WRF-Chem chemistry packages as well as the Kain–Fritsch (KF) cumulus parameterization that has been modified to better represent shallow convective clouds. Testing of the modified WRF-Chem has been completed using observations from the Cumulus Humilis Aerosol Processing Study (CHAPS). The simulation results are used to investigate the impact of cloud–aerosol interactions on regional-scale transport of black carbon (BC), organic aerosol (OA), and sulfate aerosol. Based on the simulations presented here, changes in the column-integrated BC can be as large as –50% when cloud–aerosol interactions are considered (due largely to wet removal), or as large as +40% for sulfate under non-precipitating conditions due to sulfate production in the parameterized clouds. The modifications to WRF-Chem are found to account for changes in the cloud droplet number concentration (CDNC) and changes in the chemical composition of cloud droplet residuals in a way that is consistent with observations collected during CHAPS. Efforts are currently underway to port the changes described here to the latest version of WRF-Chem, and it

  20. A new WRF-Chem treatment for studying regional-scale impacts of cloud processes on aerosol and trace gases in parameterized cumuli

    SciTech Connect

    Berg, L. K.; Shrivastava, M.; Easter, R. C.; Fast, J. D.; Chapman, E. G.; Liu, Y.; Ferrare, R. A.

    2015-02-24

    A new treatment of cloud effects on aerosol and trace gases within parameterized shallow and deep convection, and aerosol effects on cloud droplet number, has been implemented in the Weather Research and Forecasting model coupled with Chemistry (WRF-Chem) version 3.2.1 that can be used to better understand the aerosol life cycle over regional to synoptic scales. The modifications to the model include treatment of the cloud droplet number mixing ratio; key cloud microphysical and macrophysical parameters (including the updraft fractional area, updraft and downdraft mass fluxes, and entrainment) averaged over the population of shallow clouds, or a single deep convective cloud; and vertical transport, activation/resuspension, aqueous chemistry, and wet removal of aerosol and trace gases in warm clouds. These changes have been implemented in both the WRF-Chem chemistry packages as well as the Kain–Fritsch (KF) cumulus parameterization that has been modified to better represent shallow convective clouds. Testing of the modified WRF-Chem has been completed using observations from the Cumulus Humilis Aerosol Processing Study (CHAPS). The simulation results are used to investigate the impact of cloud–aerosol interactions on regional-scale transport of black carbon (BC), organic aerosol (OA), and sulfate aerosol. Based on the simulations presented here, changes in the column-integrated BC can be as large as –50% when cloud–aerosol interactions are considered (due largely to wet removal), or as large as +40% for sulfate under non-precipitating conditions due to sulfate production in the parameterized clouds. The modifications to WRF-Chem are found to account for changes in the cloud droplet number concentration (CDNC) and changes in the chemical composition of cloud droplet residuals in a way that is consistent with observations collected during CHAPS. Efforts are currently underway to port the changes described here to the latest version of WRF-Chem, and it is

  1. Diversity of Rock Compositions at Gale Crater Observed by ChemCam and APXS on Curiosity, and Comparison to Meteorite and Orbital Observations

    NASA Astrophysics Data System (ADS)

    Wiens, R. C.; Maurice, S.; Grotzinger, J. P.; Gellert, R.; Mangold, N.; Sautter, V.; Ollila, A.; Dyar, M. D.; Le Mouelic, S.; Ehlmann, B. L.; Clegg, S. M.; Lanza, N.; Cousin, A.; Forni, O.; Gasnault, O.; Lasue, J.; Blaney, D. L.; Newsom, H. E.; Herkenhoff, K. E.; Anderson, R. B.; D'Uston, L.; Bridges, N. T.; Fabre, C.; Meslin, P.; Johnson, J.; Vaniman, D.; Bridges, J.; Dromart, G.; Schmidt, M. E.; Team, M.

    2013-12-01

    Gale crater was selected as the Curiosity landing site because of the apparent sedimentary spectral signatures seen from orbit. Sedimentary materials on Mars have to this point showed very little expression of major element mobility, so compositions of precursor igneous minerals play a strong role in the compositions of sediments. In addition, pebbles and float rocks on Bradbury Rise (sols 0-50, > 324) appear to be mostly igneous in origin, and are assumed to have been carried down from the crater rim. Overall in the first year on Mars ChemCam obtained >75,000 LIBS spectra on > 2,000 observation points, supported by > 1,000 RMI images, and APXS obtained a significant number of observations. These show surprisingly variable compositions. The mean ChemCam compositions for Bradbury Rise dust-free rocks and pebbles (62 locations) give SiO2 = 56%, FeOT = 16% and show high alkalis consistent with Jake Matijevic (sol ~47) APXS Na2O ~6.6 wt%. ChemCam observations on the conglomerate Link (sol 27) gave Rb > 150 ppm and Sr > 1500 ppm. These compositions imply the presence of abundant alkali feldspars in the material infilling the lower parts of Gale crater. They are generally consistent with the more feldspar-rich SNC meteorites but show a radical departure from larger scale orbital observations, e.g., GRS, raising the question of how widespread these compositions are outside of Gale crater. Sedimentary materials at Yellowknife Bay encompassing the Sheepbed (sols 125-300) and Shaler (sols 121, 311-324) units, potentially including Point Lake (sols 301-310) and Rocknest (sols 57-97), appear to have incorporated varying amounts of igneous source materials. Seven rocks investigated at Rocknest show significant additions of Fe, with mean FeOT = 25% (154 locations), suggesting that FeO was a cementing agent. ChemCam observations at Shaler show varying amounts of alkali feldspar (i.e., related to Bradbury Rise), Fe-rich material (Rocknest-like), and potassium-rich material

  2. Chem Ed Compacts

    ERIC Educational Resources Information Center

    Wolf, Walter A., Ed.

    1975-01-01

    Five brief items are discussed. They include (1) preservation of reactive ions in solid solution, (2) the molecular partition function, (3) purification of methoxychlor, (4) a kinetics experiment, and (5) determining molecular weights of acids. (RWH)

  3. Eco-Chem

    ERIC Educational Resources Information Center

    Campbell, J. A.

    1976-01-01

    Presents questions and answers pertaining to yeast fermentation, oxygen content of the air, nutritional requirements of hot water bacteria, the hydrolysis of acetyl coenzyme A, and the stratified distribution of life in the Black Sea. (MLH)

  4. Chem Ed Compacts

    ERIC Educational Resources Information Center

    Wolf, Walter A., Ed.

    1975-01-01

    Three brief articles present (1) the use of adrenaline related to the preparation and properties of amines; (2) a non-lecture approach to organic chemistry; and (3) the use of comic books in teaching chemistry. (RH)

  5. Chem Ed Compacts

    ERIC Educational Resources Information Center

    Wolf, Walter A., Ed.

    1977-01-01

    Presents a convenient notation for powers of ten and logarithms, a demonstration of the nonstoichiometry of nickel oxide, a simplification for obtaining Russell-Saunders term symbols, and a scheme for biochemistry laboratory experiments. (SL)

  6. Eco-Chem

    ERIC Educational Resources Information Center

    Campbell, J. A.

    1975-01-01

    Questions and answers to biochemistry four topics are presented. Items include fatty acid synthesis, reaggregation of sponge cells, enzymic degradation of pollutants, and energy requirements of organisms. (RWH)

  7. Chem Ed Compacts.

    ERIC Educational Resources Information Center

    Wolf, Walter A., Ed.

    1980-01-01

    Presents three reports: a description for an upper-level course in protein chemistry; a technique for generating many unique unknowns for the determination of molecular weight by viscosity; and an analogy for quantization of energy levels in which molecules are considered as books in a library. (CS)

  8. Chem-Is-Tree.

    ERIC Educational Resources Information Center

    Barry, Dana M.

    1997-01-01

    Provides details on the chemical composition of trees including a definition of wood. Also includes an activity on anthocyanins as well as a discussion of the resistance of wood to solvents and chemicals. Lists interesting products from trees. (DDR)

  9. Chem 13 News Digest

    ERIC Educational Resources Information Center

    Friesen, R. J., Ed.

    1975-01-01

    Describes an experiment, using a soap bubble raft, intended to provide insight into the orderly packing of spherical objects and the properties of metallic crystals. Also describes a solubility product experiment which uses barium hydroxide. (MLH)

  10. Chem Ed Compacts

    ERIC Educational Resources Information Center

    Wolf, Walter A., Ed.

    1976-01-01

    Presents three activities: (1) the investigation of the purity and stability of nicotinamide and flavin coenzymes; (2) desk-computer fitting of a two-exponential function; and (3) an interesting and inexpensive solubility product experiment for introductory chemistry. (RH)

  11. Chem Ed Compacts.

    ERIC Educational Resources Information Center

    Wolf, Walter A., Ed.

    1979-01-01

    Tips are presented for chemistry teachers on the use of acid-base half-reactions in review lessons, the use of calculators by chemistry students, significant figures, and the preparation of benzoyl peroxide from acne medicine. (BB)

  12. Chem Ed Compacts.

    ERIC Educational Resources Information Center

    Wolf, Walter A., Ed.

    1978-01-01

    Reported here are brief descriptions of a common grading and scaling formula for large multi-section courses, an ion exchange amino acid separation and thin layer chromatography identification experiment, a conservation of energy demonstration, a catalyst for synthesizing esters from fatty aids, and an inexpensive method for preparing platinum…

  13. Chem Ed Compacts

    ERIC Educational Resources Information Center

    Wolf, Walter A., Ed.

    1978-01-01

    Presents teaching notes on the topics of powers of ten notations, physical chemistry projects involving natural products, calorimetry, and solar energy, and learning organic chemistry by playing cards. (SL)

  14. Eco-Chem

    ERIC Educational Resources Information Center

    Campbell, J. A.

    1975-01-01

    Three questions and answers involving chemistry are presented. Question one involves elimination of reptiles from the earth; the second considers chemical effects on taste acuity; the third relates to muzzle velocity of a projectile fired from a gun and temperatures inside the cartridge. (MLH)

  15. Chem 13 News Digest

    ERIC Educational Resources Information Center

    Friesen, R. J., Ed.

    1975-01-01

    Discusses the chlorination of water supplies. Includes a description of the chemical species present due to chlorination, and the dangers of and alternatives to the chlorination of water systems. (MLH)

  16. Chem Ed Compacts

    ERIC Educational Resources Information Center

    Wolf, Walter A., Ed.

    1977-01-01

    Presents classroom and laboratory teaching and demonstration ideas, including a demonstration of optical rotation, automatic potentiometric titration, preparation of radioactive lead, and an organic lab practical in library resources. (SL)

  17. Eco-Chem

    ERIC Educational Resources Information Center

    Campbell, J. A.

    1977-01-01

    Six questions are listed that concern subject matter ranging from toxicity and biochemistry to insect physiology and physics. These questions may be used for study, review, or examination. Answers are also given. All of the questions relate to chemistry and may be adapted to different grade levels. (MR)

  18. Elemental Chem Lab

    ERIC Educational Resources Information Center

    Franco Mariscal, Antonio Joaquin

    2008-01-01

    This educative material uses the symbols of 45 elements to spell the names of 32 types of laboratory equipment usually found in chemical labs. This teaching material has been divided into three puzzles according to the type of the laboratory equipment: (i) glassware as reaction vessels or containers; (ii) glassware for measuring, addition or…

  19. Comment on "Magnetic geometry and physics of advanced divertors: The X-divertor and the snowflake" [Phys. Plasmas 20, 102507 (2013)

    NASA Astrophysics Data System (ADS)

    Ryutov, D. D.; Cohen, R. H.; Rognlien, T. D.; Soukhanovskii, V. A.; Umansky, M. V.

    2014-05-01

    In the recently published paper "Magnetic geometry and physics of advanced divertors: The X-divertor and the snowflake" [Phys. Plasmas 20, 102507 (2013)], the authors raise interesting and important issues concerning divertor physics and design. However, the paper contains significant errors: (a) The conceptual framework used in it for the evaluation of divertor "quality" is reduced to the assessment of the magnetic field structure in the outer Scrape-Off Layer. This framework is incorrect because processes affecting the pedestal, the private flux region and all of the divertor legs (four, in the case of a snowflake) are an inseparable part of divertor operation. (b) The concept of the divertor index focuses on only one feature of the magnetic field structure and can be quite misleading when applied to divertor design. (c) The suggestion to rename the divertor configurations experimentally realized on NSTX (National Spherical Torus Experiment) and DIII-D (Doublet III-D) from snowflakes to X-divertors is not justified: it is not based on comparison of these configurations with the prototypical X-divertor, and it ignores the fact that the NSTX and DIII-D poloidal magnetic field geometries fit very well into the snowflake "two-null" prescription.

  20. Upper troposphere and stratosphere distribution of hydrocarbon species in ACE-FTS measurements and GEOS-Chem simulations

    NASA Astrophysics Data System (ADS)

    Koo, Ja-Ho; Walker, Kaley A.; Jones, Dylan B. A.; Jones, Ashley; Sheese, Patrick E.; Boone, Chris D.; Bernath, Peter F.; Manney, Gloria L.

    2016-04-01

    Measurements of carbon-containing species, referred to herein as "hydrocarbons", are important components needed for describing and understanding the influence of natural and anthropogenic emissions on atmospheric chemistry. Analysis of the global pattern of hydrocarbons contributes to our understanding of the influence of regional and seasonal variation in air pollution and natural fire events. The Atmospheric Chemistry Experiment Fourier Transform Spectrometer (ACE-FTS) has monitored trace gases in the upper troposphere and stratosphere based on solar occultation measurements for more than ten years. In this study, we investigate the global pattern of seven "hydrocarbon" species (CO, C2H6, C2H2, HCN, H2CO, CH3OH, and HCOOH) and OCS using the ACE-FTS version 3.5 dataset from 2004 to 2013. All hydrocarbons show strong seasonal variation and regional differences, but the detailed pattern differs according to the speciation of the hydrocarbons. For example, in the Northern Hemisphere, CO, C2H6, and C2H2 show the highest mixing ratios in winter, but high CH3OH and HCOOH appear in summer. In the Southern hemisphere, H2CO, HCN, and HCOOH show high mixing ratios in springtime. These patterns indicate the impact of different emission sources including fuel combustion, wildfire emission, and chemical production. By calculating correlations with CO, these results can provide useful information to characterize each hydrocarbon emission. The ACE-FTS measurements have also been compared with GEOS-Chem output to examine the model performance and spatiotemporal patterns in the simulations.

  1. Sensitivity of pollutant concentrations towards anthropogenic emissions: A case study over Indian region using WRF/Chem model

    NASA Astrophysics Data System (ADS)

    Ansari, Tabish; Gunthe, Sachin S.

    2015-04-01

    Concentration of an air pollutant over a given region is generally associated with the emissions, regional meteorology, and topographic conditions in addition to the chemical transformation of the pollutant. In general, the role of meteorology is often relegated in policymaking and the entire narrative of air pollution mostly revolves around the emissions. However, there may be regions where the local meteorology, in some seasons or even perennially, may predominantly govern the overall concentration, and the emissions have a little role to play. For instance, the concentrations may be high in a region despite significantly reducing the emissions. Similarly, there may be other regions wherein the prevailing meteorology would cleanse the pollutant even with high emission rates. Thus, if we better understand the seasonal meteorology of smaller regions well and their role in dispersing various pollutants, it would lead to more robust policy formulations. Therefore, there is a need to study the contribution of meteorology as isolated from the emissions, over the pollutant concentrations. In the present study we have used the on-line coupled chemical transport model WRF/Chem to investigate the role of meteorology in determining pollutant concentrations over the Indian tropical region. By using the SEAC4RS emission for the months of April, July, and December, which represents three important meteorological seasons (summer, monsoon, and winter respectively) over India we have performed the simulations of ozone (O3), oxides of nitrogen (NOX), carbon monoxide (CO), and sulphur dioxide (SO2); representative scenario. Further, to assess the role of meteorology alone all the anthropogenic emissions were flattened over the entire continental India (given as one value); flat emission scenario. Our simulations show that during the month of April and December the concentration levels of the major pollutants are largely governed by the meteorology, whereas during the month of July

  2. Global distribution of mineral dust and its impact on radiative fluxes as simulated by WRF-Chem

    NASA Astrophysics Data System (ADS)

    Alizadeh-Choobari, Omid; Sturman, Andrew; Zawar-Reza, Peyman

    2015-12-01

    Dust aerosols make a considerable contribution to the climate system and atmospheric hydrological cycle through their radiative and ice nuclei effects. This underlines the need for investigating the sources of dust aerosols, their transport pathways, and radiative forcing. Seasonal distribution of mineral dust around the globe and its impact on radiation fluxes is estimated using two simulations: a model setup that did not include dust aerosols; and an interactive experiment that included dust aerosols and their feedback to the atmosphere. Simulations were performed by the Weather Research and Forecasting with Chemistry (WRF-Chem) model for a 1-year period. The global annual mean dust optical depth (DOD) at 0.55 \\upmum is estimated to be 0.057, with a spring peak value of 0.081 and an autumn minimum value of 0.039. Seasonal variation of atmospheric dust loading is shown to be associated with similar significant variation in shortwave and longwave direct radiation perturbation by dust, both at the surface and top of the atmosphere (TOA). The presence of mineral dust in the interactive simulation is estimated to exert a maximum net direct radiation perturbation in summer with values of -2.85 and -1.63 W m^{-2} in clear-sky conditions at the surface and TOA, respectively. It also exerts a global annual net direct radiation perturbation of -1.86 and -1.09 W m^{-2} at the surface and TOA, respectively. The surface cooling is attributed to the extinction of incoming solar radiation by dust aerosols, while negative perturbation at the TOA (which demonstrates cooling of the Earth-atmosphere system) is predominantly attributed to an increase in outgoing shortwave radiation.

  3. Modelling atmospheric oxidation of 2-aminoethanol (MEA) emitted from post-combustion capture using WRF-Chem.

    PubMed

    Karl, M; Svendby, T; Walker, S-E; Velken, A S; Castell, N; Solberg, S

    2015-09-15

    Carbon capture and storage (CCS) is a technological solution that can reduce the amount of carbon dioxide (CO2) emissions from the use of fossil fuel in power plants and other industries. A leading method today is amine based post-combustion capture, in which 2-aminoethanol (MEA) is one of the most studied absorption solvents. In this process, amines are released to the atmosphere through evaporation and entrainment from the CO2 absorber column. Modelling is a key instrument for simulating the atmospheric dispersion and chemical transformation of MEA, and for projections of ground-level air concentrations and deposition rates. In this study, the Weather Research and Forecasting model inline coupled with chemistry, WRF-Chem, was applied to quantify the impact of using a comprehensive MEA photo-oxidation sequence compared to using a simplified MEA scheme. Main discrepancies were found for iminoethanol (roughly doubled in the detailed scheme) and 2-nitro aminoethanol, short MEA-nitramine (reduced by factor of two in the detailed scheme). The study indicates that MEA emissions from a full-scale capture plant can modify regional background levels of isocyanic acid. Predicted atmospheric concentrations of isocyanic acid were however below the limit value of 1 ppbv for ambient exposure. The dependence of the formation of hazardous compounds in the OH-initiated oxidation of MEA on ambient level of nitrogen oxides (NOx) was studied in a scenario without NOx emissions from a refinery area in the vicinity of the capture plant. Hourly MEA-nitramine peak concentrations higher than 40 pg m(-3) did only occur when NOx mixing ratios were above 2 ppbv. Therefore, the spatial variability and temporal variability of levels of OH and NOx need to be taken into account in the health risk assessment. The health risk due to direct emissions of nitrosamines and nitramines from full-scale CO2 capture should be investigated in future studies.

  4. Aerosol-cloud associations over Gangetic Basin during a typical monsoon depression event using WRF-Chem simulation

    NASA Astrophysics Data System (ADS)

    Sarangi, Chandan; Tripathi, S. N.; Tripathi, Shivam; Barth, Mary C.

    2015-10-01

    To study aerosol-cloud interactions over the Gangetic Basin of India, the Weather Research and Forecasting model coupled with chemistry (WRF-Chem) has been applied to a typical monsoon depression event prevalent between the 23 and 29 August 2009. This event was sampled during the Cloud Aerosol Interaction and Precipitation Enhancement EXperiment (CAIPEEX) aircraft campaign, providing measurements of aerosol and cloud microphysical properties from two sorties. Comparison of the simulated meteorological, thermodynamical, and aerosol fields against satellite and in situ aircraft measurements illustrated that the westward propagation of the monsoon depression and the cloud, aerosol, and rainfall spatial distribution was simulated reasonably well using anthropogenic emission rates from Monitoring Atmospheric Composition and Climate project along with cityZEN projects (MACCity)+Intercontinental Chemical Transport Experiment Phase B anthropogenic emission rates. However,the magnitude of aerosol optical depth was underestimated by up to 50%. A simulation with aerosol emissions increased by a factor of 6 over the CAIPEEX campaign domain increased the simulated aerosol concentrations to values close to the observations, mainly within boundary layer. Comparison of the low-aerosol simulation and high-aerosol simulation for the two sorties illustrated that more anthropogenic aerosols increased the cloud condensing nuclei (CCN) and cloud droplet mass concentrations. The number of simulated cloud droplets increased while the cloud droplet effective radii decreased, highlighting the importance of CCN-cloud feedbacks over this region. The increase in simulated anthropogenic aerosols (including absorbing aerosols) also increased the temperature of air parcels below clouds and thus the convective available potential energy (CAPE). The increase in CAPE intensified the updraft and invigorated the cloud, inducing formation of deeper clouds with more ice-phase hydrometeors for both cases

  5. Dust Modeling with GEOS-Chem: Evidence for Acidic Uptake on Dust Surfaces during INTEX-B

    NASA Technical Reports Server (NTRS)

    Fairlie, T. Duncan

    2007-01-01

    We use measurements of aerosol ion composition and size made from the DC8 aircraft during the 2006 INTEX-B airborne campaign to identify mineral dust signatures, and look for evidence for interaction of dust with acidic components. Coating of dust with sulfate or nitrate favors the role of dust particles as cloud condensation nucleii, can promote further uptake of SO2 and N2O5, can impact NOx/HNO3 partitioning, and can shift sulfate or nitrate towards larger sizes, affecting atmospheric lifetimes for both aerosol and gas components. Mineral dust had a pervasive presence on flights made during the Northern Pacific deployment of the INTEX-B mission. We use scatter plots of ion mixing ratios with Na+ and Ca(2+) to distinguish sea salt and mineral components of the aerosol distribution, respectively. Positive correlations of non-sea-salt sulfate and nitrate with calcium indicate that the dusty air stream is associated with polluted air masses. Sulfate-ammonium scatter plots indicate sulfate to be primarily in the form of (NH4)2SO4. A positive correlation between Ca(2+) and NO-, but little evidence of NH4NO3, suggests that NO3- may be associated with mineral dust surfaces. 3-d model simulations conducted with the GEOS-Chem chemical transport model indicate that transpacific transport from East Asia was principally responsible for the dust observed from the aircraft over the Pacific. We compare the aerosol component relationships in the model with those observed. Uptake of sulfate and nitrate on the dust is not yet represented in the model.

  6. Impact of various emission control schemes on air quality using WRF-Chem during APEC China 2014

    NASA Astrophysics Data System (ADS)

    Guo, Jianping; He, Jing; Liu, Hongli; Miao, Yucong; Liu, Huan; Zhai, Panmao

    2016-09-01

    Emission control measures have been implemented to make air quality good enough for Asia-Pacific Economic Cooperation (APEC) China 2014, which provides us with an ideal test-bed to determine how these measures affect air quality in Beijing and surrounding areas. Based on hourly observations at eight monitoring sites of Beijing, the concentrations of other primary atmospheric pollutants during APEC were found to have significantly lower magnitudes than those before APEC, with the exception of a higher O3 concentration. Overall, WRF/Chem reproduced the observed time series of PM2.5, PM10, NO2, CO, and O3 notably well. To investigate the impact of emission control measures on air quality on both local and regional scales, four emission control schemes were developed according to the locations where emission reduction had taken place; the corresponding simulations were subsequently run separately. Scheme S2 (emission control implemented in Beijing) resulted in reductions of 22%, 24%, 10% and 22% for the concentrations of PM2.5, PM10, NO2 and CO, respectively, compared with 14%, 14%, 8%, and 13% for scheme S3 (emission controls implemented from outside of Beijing). This finding indicates that the local emission reduction in Beijing contributes more to the improved air quality in Beijing during APEC China 2014 than does the emission reduction from outside of Beijing. In terms of the impact on the regional scale, the real emission control scheme led to significant reduction of PM2.5 throughout the whole domain. Although the regional impact cannot be completely ignored, both emission reduction measures implemented in Beijing and those implemented outside of Beijing favor greater reduction in PM2.5 in the domains where measurements are presumably taken, as compared with other domains. Therefore, to improve the air quality in Beijing, more coordinated efforts should be made, particularly in the aspect of more stringent reduction and control strategies on pollutant emission

  7. Analyzing the Effects of Dust on Atmospheric Composition over Northwestern China in Spring 2008 Using WRF-Chem

    NASA Astrophysics Data System (ADS)

    Wang, J.; Allen, D. J.; Pickering, K. E.; Li, Z.

    2014-12-01

    Adjacent to the Taklimakan and Gobi deserts, northwestern China experiences dust storms frequently during the spring season. With the population and industry in northwestern China growing rapidly, anthropogenic pollution also impacts the aerosol composition and therefore optical properties and radiative effects. For instance, NOx emissions from Gansu province increased from ~195 Gg/yr in 2000 to ~323 Gg/yr in 2006 due to the fast growth of transportation vehicles, while SO2 emissions dropped from ~439 Gg/yr to ~338 Gg/yr because flue-gas desulfurization (FGD) devices are widely used in coal-fired powerplants. The WRF-Chem model with CBMZ chemistry mechanism, MOSAIC 8-bins aerosol module and GOCART dust emission algorithm, is applied to simulate the processes responsible for temporal changes in the aerosol distribution, aerosol optical properties and size distribution in Northwestern China due to the impact of dust and anthropogenic emissions during spring 2008, a time period during which an intensive field campaign was conducted at the Zhangye National Climate Observatory (39.082°N, 100.276°E, 1460 m above sea level) of the China Meteorological Administration. This field campaign provided observations of meteorological fields, radiative fluxes, trace gases concentrations, aerosol optical properties, and aerosol size distributions to evaluate the model simulation. The observational data showed a pronounced diurnal variation of trace gases and aerosols: low in the afternoon and high in the morning. Elevated pollutant levels were observed in several dust storms during this campaign. We will investigate the atmospheric processes that are responsible for the atmospheric composition, and assess the relative impact of dust and anthropogenic emissions on local air quality.

  8. Dust-induced radiative feedbacks in north China: A dust storm episode modeling study using WRF-Chem

    NASA Astrophysics Data System (ADS)

    Liu, Lixia; Huang, Xin; Ding, Aijun; Fu, Congbin

    2016-03-01

    Radiative forcing of dust aerosol and the radiative feedbacks on the planetary boundary layer (PBL) in North China during a typical Asian dust storm in the early April of 2011 was investigated by an online coupled meteorology-chemistry-aerosol model WRF-Chem. Dust-induced daily mean radiative forcing (RF) at the ground surface and in the atmosphere were estimated to be -21.1 W m-2 and 12.7 W m-2, respectively, over Gobi desert, and -13.1 W m-2 and 4.8 W m-2, respectively, in downwind region over the North China Plain (NCP). Comparatively, radiative perturbation on short-wave radiation was approximately twice that on long-wave radiation in magnitude. In the daytime, when solar radiation dominated, the surface cooling and atmospheric heating due to dust increased PBL stability, leading to reductions of PBL height (PBLH) about 90 m and decreases in wind speed up to 0.4 m s-1. On the contrary, the radiative forcing in terrestrial radiation caused an opposite response at night, especially in the downwind region. Although dust emission was repressed by weakened wind speed during daytime, the elevated PBLH along with larger deflation at night lifted more dust particles to higher altitude (by up to 75 m in average), which prolonged dust residence time in the atmosphere and further intensified dust loading in downwind areas. Taking dust radiative feedbacks into consideration notably narrowed gaps between model-predicted air temperature vertical profiles with corresponding observations, suggesting a significant importance of dust-radiation interaction in PBL meteorology during dust storms.

  9. Analysis of 1970-1995 Trends in Tropospheric Ozone at Northern Hemisphere Midlatitudes with the GEOS-CHEM Model

    NASA Technical Reports Server (NTRS)

    Fusco, Andrew C.; Logan, Jennifer A.

    2004-01-01

    I ] The causes of trends in tropospheric ozone at Northern Hemisphere midlatitudes from 1970 to 1995 are investigated with the GEOS-CHEM model, a global three-dimensional model of the troposphere driven by assimilated meteorological observations from the Goddard Earth Observing System (GEOS). This model is used to investigate the sensitivity of tropospheric ozone with respect to (1) changes in the anthropogenic emission of nitrogen oxides and nonmethane hydrocarbons, (2) increases in methane concentrations, (3) variations in the stratospheric source of ozone, (4) changes in solar radiation resulting from stratospheric ozone depletion, and ( 5 ) increases in tropospheric temperatures. Model results indicate that local increases in NO, emissions have caused most of the increases seen in lower tropospheric ozone over Europe and Japan. Increases in methane are responsible for roughly one fifth of the anthropogenically induced increase in tropospheric ozone at northern midlatitudes. However, changes in ozone precursors do not adequately explain either the spatial differences in observed ozone trends across midlatitudes or the observed decreases in ozone over Canada throughout the troposphere. We argue that ozone depletion in the lowermost stratosphere is likely to have reduced the stratospheric source by as much as 30% from the early 1970s to the mid 1990s. Model simulations that account for such a reduction along with reported changes in anthropogenic emissions show steep declines of ozone in the upper troposphere and variable increases in the lower troposphere that are more consistent with observations. Differential temperature trends in summer between North America and Europe may account for at least some of the remaining spatial variation in tropospheric ozone trends. Increases in ultraviolet (UV) radiation due to stratospheric ozone depletion do not appear to significantly reduce tropospheric ozone, except at midlatitudes in the Southern Hemisphere following the

  10. Wet scavenging of soluble gases in DC3 deep convective storms using WRF-Chem simulations and aircraft observations

    NASA Astrophysics Data System (ADS)

    Bela, Megan M.; Barth, Mary C.; Toon, Owen B.; Fried, Alan; Homeyer, Cameron R.; Morrison, Hugh; Cummings, Kristin A.; Li, Yunyao; Pickering, Kenneth E.; Allen, Dale J.; Yang, Qing; Wennberg, Paul O.; Crounse, John D.; St. Clair, Jason M.; Teng, Alex P.; O'Sullivan, Daniel; Huey, L. Gregory; Chen, Dexian; Liu, Xiaoxi; Blake, Donald R.; Blake, Nicola J.; Apel, Eric C.; Hornbrook, Rebecca S.; Flocke, Frank; Campos, Teresa; Diskin, Glenn

    2016-04-01

    We examine wet scavenging of soluble trace gases in storms observed during the Deep Convective Clouds and Chemistry (DC3) field campaign. We conduct high-resolution simulations with the Weather Research and Forecasting model with Chemistry (WRF-Chem) of a severe storm in Oklahoma. The model represents well the storm location, size, and structure as compared with Next Generation Weather Radar reflectivity, and simulated CO transport is consistent with aircraft observations. Scavenging efficiencies (SEs) between inflow and outflow of soluble species are calculated from aircraft measurements and model simulations. Using a simple wet scavenging scheme, we simulate the SE of each soluble species within the error bars of the observations. The simulated SEs of all species except nitric acid (HNO3) are highly sensitive to the values specified for the fractions retained in ice when cloud water freezes. To reproduce the observations, we must assume zero ice retention for formaldehyde (CH2O) and hydrogen peroxide (H2O2) and complete retention for methyl hydrogen peroxide (CH3OOH) and sulfur dioxide (SO2), likely to compensate for the lack of aqueous chemistry in the model. We then compare scavenging efficiencies among storms that formed in Alabama and northeast Colorado and the Oklahoma storm. Significant differences in SEs are seen among storms and species. More scavenging of HNO3 and less removal of CH3OOH are seen in storms with higher maximum flash rates, an indication of more graupel mass. Graupel is associated with mixed-phase scavenging and lightning production of nitrogen oxides (NOx), processes that may explain the observed differences in HNO3 and CH3OOH scavenging.

  11. Search for organic matter at Mars with combined measurements of the SAM and ChemCam instruments onboard the Curiosity rover

    NASA Astrophysics Data System (ADS)

    Dequaire, T.; Meslin, P. Y.; Rapin, W.; Jaber, M.; Maurice, S.; Gasnault, O.; Forni, O.; Coll, P.; Szopa, C.

    2015-10-01

    Since 2012, he Curiosity rover on Mars seeks clues of habitability in Gale crater. One of these clues is the presence of organic matter. For the moment,only a few traces of organic matter was recently found with the SAM experiment. We propose here to evaluate the capabilities for the ChemCam experiment to detect organic molecules from its elemental analysis of the Mars regolith or rocks. The first results obtained in laboratory with the ChemCam spare model and different samples show that it is possible to detect organic signatures with LIBS,focusing on atomic carbon, hydrogen and nitrogen peaks,and on a C-N molecular peak when the samples areenriched in organic molecules(100-10 wt%). We currently work with Mars representative samples to determine the instrument detection limitfor organics, in order to determine if it can be used to guide Curiosity towards interesting outcrops.

  12. Comparison of near-surface CO from multispectral measurements from MOPITT with WRF-Chem simulations using emissions inventory for the Beijing 2008 Olympics

    NASA Astrophysics Data System (ADS)

    Worden, H. M.; Cheng, Y.; Pfister, G.; Carmichael, G.; Deeter, M. N.; Edwards, D. P.; Gille, J. C.; Zhang, Q.; Streets, D. G.

    2010-12-01

    We present initial comparisons of MOPITT multispectral (TIR + NIR) CO measurements with WRF-Chem simulations for the Beijing Olympics in August 2008. The Chinese government made a significant effort to improve air quality during the Olympics by controlling pollution emissions around Beijing before and during Olympics. A new emissions inventory has been created to account for these controls and implemented in WRF-chem. The inventory is specific for pollution sectors such as power, industry, transport and domestic, with corresponding emission factors. By comparing to the MOPITT data, we can test the model predictions for CO and derive improved emissions estimates, then potentially use the emission factors to infer the corresponding reduction in CO2 emissions during the Olympics.

  13. Comparison of two partial least squares-discriminant analysis algorithms for identifying geological samples with the ChemCam laser-induced breakdown spectroscopy instrument.

    PubMed

    Ollila, Ann M; Lasue, Jeremie; Newsom, Horton E; Multari, Rosalie A; Wiens, Roger C; Clegg, Samuel M

    2012-03-01

    ChemCam, a laser-induced breakdown spectroscopy (LIBS) instrument on the Mars Science Laboratory rover, will analyze the chemistry of the martian surface beginning in 2012. Prior to integration on the rover, the ChemCam instrument collected data on a variety of rock types to provide a training set for analysis of data from Mars. Models based on calibration data can be used to classify rocks via multivariate statistical techniques such as partial least squares-discriminant analysis (PLS-DA). In this study, we employ a version of PLS-DA in which modeling is applied in a defined classification flow to a variety of geological materials and compare the results with the traditional PLS-DA technique. Results show that the modified algorithm is more effective at classifying samples. PMID:22410911

  14. Ising Quantum Hall Ferromagnetism in AlAs Quantum Wells.

    NASA Astrophysics Data System (ADS)

    de Poortere, Etienne

    2002-03-01

    ., Appl. Phys. Lett. (in press). [3] T. Jungwirth et al., Phys. Rev. Lett. 87, 216801 (2001).

  15. Transition Metal-Catalyzed Aerobic Dehydrogenation of Heterocycles and Development, Implementation, and Evaluation of a Student-Generated ChemWiki and its Impact on Student Performance

    NASA Astrophysics Data System (ADS)

    Brown, Jaclyn R.

    Section I describes progress towards the dehydrogenation of heterocycles, specifically tetrahydroquinolines and imidazolines. Chapter 1 details the development of an aerobic Pd catalyst system capable of aromatizing substituted tetrahydroquinolines in moderate to good yields. This catalyst system generally works well for substituted tetrahydroquinolines, although elimination of heteroatom substituents remains problematic. Chapter 2 describes the development of a copper-based catalyst system for the dehydrogenation of substituted imidazolines to imidazoles. This catalyst system is based upon the CuI/bpy/TEMPO/NMI system developed by the Stahl group, which has shown excellent reactivity towards alcohol oxidation. Efforts to adapt this system to imidazolines are described herein. Section II details the development, implementation, and evaluation of a student-generated chemistry wiki in large general chemistry courses. Chapter 3 describes a theoretical framework based in constructivist epistemology for the use of wikis in chemical education and presents previous examples and limitations of wiki usage in chemistry and non-chemistry environments. Chapter 4 details the process of designing the ChemWiki experiment and the ChemWiki website itself. A detailed description of the assessments used to evaluate student performance is also presented. Chapter 5 describes two surveys designed to assess the qualitative aspects of the second generation wiki design. Additionally, an overview of participants' perception of the chemistry wiki and its utility as well as data tracking logs of participants' interactions with the ChemWiki are presented. Chapter 6 presents a quantitative analysis of the efficacy of the chemistry wiki on student posttest scores. Chapter 7 summarizes the findings of this thesis and includes recommended future directions for the use of ChemWikis in chemical education environments.

  16. Assimilating compact phase space retrievals of atmospheric composition with WRF-Chem/DART: a regional chemical transport/ensemble Kalman filter data assimilation system

    NASA Astrophysics Data System (ADS)

    Mizzi, Arthur P.; Arellano, Avelino F., Jr.; Edwards, David P.; Anderson, Jeffrey L.; Pfister, Gabriele G.

    2016-03-01

    This paper introduces the Weather Research and Forecasting Model with chemistry/Data Assimilation Research Testbed (WRF-Chem/DART) chemical transport forecasting/data assimilation system together with the assimilation of compact phase space retrievals of satellite-derived atmospheric composition products. WRF-Chem is a state-of-the-art chemical transport model. DART is a flexible software environment for researching ensemble data assimilation with different assimilation and forecast model options. DART's primary assimilation tool is the ensemble adjustment Kalman filter. WRF-Chem/DART is applied to the assimilation of Terra/Measurement of Pollution in the Troposphere (MOPITT) carbon monoxide (CO) trace gas retrieval profiles. Those CO observations are first assimilated as quasi-optimal retrievals (QORs). Our results show that assimilation of the CO retrievals (i) reduced WRF-Chem's CO bias in retrieval and state space, and (ii) improved the CO forecast skill by reducing the Root Mean Square Error (RMSE) and increasing the Coefficient of Determination (R2). Those CO forecast improvements were significant at the 95 % level. Trace gas retrieval data sets contain (i) large amounts of data with limited information content per observation, (ii) error covariance cross-correlations, and (iii) contributions from the retrieval prior profile that should be removed before assimilation. Those characteristics present challenges to the assimilation of retrievals. This paper addresses those challenges by introducing the assimilation of compact phase space retrievals (CPSRs). CPSRs are obtained by preprocessing retrieval data sets with an algorithm that (i) compresses the retrieval data, (ii) diagonalizes the error covariance, and (iii) removes the retrieval prior profile contribution. Most modern ensemble assimilation algorithms can efficiently assimilate CPSRs. Our results show that assimilation of MOPITT CO CPSRs reduced the number of observations (and assimilation computation

  17. Development and evaluation of the unified tropospheric-stratospheric chemistry extension (UCX) for the global chemistry-transport model GEOS-Chem

    NASA Astrophysics Data System (ADS)

    Eastham, Sebastian D.; Weisenstein, Debra K.; Barrett, Steven R. H.

    2014-06-01

    Global chemistry-transport models (CTMs) typically use simplified parameterizations or relaxation to climatology to estimate the chemical behavior of the stratosphere only in the context of its impact on tropospheric chemistry. This limits investigation of stratospheric chemistry and interactions between tropospheric and stratospheric chemistry-transport processes. We incorporate stratospheric chemical and physical processes into the model GEOS-Chem in the form of a unified chemistry extension (UCX). The stratospheric chemistry framework from NASA's Global Modeling Initiative (GMI) is updated in accordance with JPL 10-06 and combined with GEOS-Chem's existing widely applied and validated tropospheric chemistry to form a single, unified gas-phase chemistry scheme. Aerosol calculations are extended to include heterogeneous halogen chemistry and the formation, sedimentation and evaporation of polar stratospheric clouds (PSCs) as well as background liquid binary sulfate (LBS) aerosols. The Fast-JX v7.0a photolysis scheme replaces a hybrid of Fast-J and Fast-JX v6.2, allowing photolytic destruction at frequencies relevant to the stratosphere and of species not previously modeled. Finally, new boundary conditions are implemented to cover both surface emissions of new species and mesospheric behavior. Results for four simulation years (2004-2007) are compared to those from the original, tropospheric model and to in situ and satellite-based measurements. We use these comparisons to show that the extended model is capable of modeling stratospheric chemistry efficiently without compromising the accuracy of the model at lower altitudes, perturbing mean OH below 250 hPa by less than 5% while successfully capturing stratospheric behavior not previously captured in GEOS-Chem such as formation and collapse of the Antarctic ozone hole. These extensions (with supporting validation and intercomparison) enable an existing and extensively validated tropospheric CTM to be used to

  18. Chalcogen doping at anionic site: A scheme towards more dispersive valence band in CuAlO2

    NASA Astrophysics Data System (ADS)

    Mazumder, Nilesh; Sen, Dipayan; Chattopadhyay, Kalyan Kumar

    2013-02-01

    Using first-principles calculations, we propose to enhance the dispersion of the top of valence band at high-symmetry points by selective introduction of chalcogen (Ch) impurities at oxygen site. As ab-plane hole mobility of CuAlO2 is large enough to support a band-conduction model over a polaronic one at room temperature [M. S. Lee et al. Appl. Phys. Lett. 79, 2029, (2001); J. Tate et al. Phys. Rev. B 80, 165206, (2009)], we examine its electronic and optical properties normal to c-axis. Intrinsic indirectness of energy-gap at Γ-point can be effectively removed along with substantial increase in density of states near Fermi level (EF) upon Ch addition. This can be attributed to S 2p-Cu 3d interaction just at or below EF, which should result in significantly improved carrier mobility and conductivity profile for this important p-type TCO.

  19. Top-down estimate of dust emissions through integration of MODIS and MISR aerosol retrievals with the GEOS-Chem adjoint model

    NASA Astrophysics Data System (ADS)

    Wang, Jun; Xu, Xiaoguang; Henze, Daven K.; Zeng, Jing; Ji, Qiang; Tsay, Si-Chee; Huang, Jianping

    2012-04-01

    Predicting the influences of dust on atmospheric composition, climate, and human health requires accurate knowledge of dust emissions, but large uncertainties persist in quantifying mineral sources. This study presents a new method for combined use of satellite-measured radiances and inverse modeling to spatially constrain the amount and location of dust emissions. The technique is illustrated with a case study in May 2008; the dust emissions in Taklimakan and Gobi deserts are spatially optimized using the GEOS-Chem chemical transport model and its adjoint constrained by aerosol optical depth (AOD) that are derived over the downwind dark-surface region in China from MODIS (Moderate Resolution Imaging Spectroradiometer) reflectance with the aerosol single scattering properties consistent with GEOS-chem. The adjoint inverse modeling yields an overall 51% decrease in prior dust emissions estimated by GEOS-Chem over the Taklimakan-Gobi area, with more significant reductions south of the Gobi Desert. The model simulation with optimized dust emissions shows much better agreement with independent observations from MISR (Multi-angle Imaging SpectroRadiometer) AOD and MODIS Deep Blue AOD over the dust source region and surface PM10 concentrations. The technique of this study can be applied to global multi-sensor remote sensing data for constraining dust emissions at various temporal and spatial scales, and hence improving the quantification of dust effects on climate, air quality, and human health.

  20. Exploring Natural Products from the Biodiversity of Pakistan for Computational Drug Discovery Studies: Collection, Optimization, Design and Development of A Chemical Database (ChemDP).

    PubMed

    Mirza, Shaher Bano; Bokhari, Habib; Fatmi, Muhammad Qaiser

    2015-01-01

    Pakistan possesses a rich and vast source of natural products (NPs). Some of these secondary metabolites have been identified as potent therapeutic agents. However, the medicinal usage of most of these compounds has not yet been fully explored. The discoveries for new scaffolds of NPs as inhibitors of certain enzymes or receptors using advanced computational drug discovery approaches are also limited due to the unavailability of accurate 3D structures of NPs. An organized database incorporating all relevant information, therefore, can facilitate to explore the medicinal importance of the metabolites from Pakistani Biodiversity. The Chemical Database of Pakistan (ChemDP; release 01) is a fully-referenced, evolving, web-based, virtual database which has been designed and developed to introduce natural products (NPs) and their derivatives from the biodiversity of Pakistan to Global scientific communities. The prime aim is to provide quality structures of compounds with relevant information for computer-aided drug discovery studies. For this purpose, over 1000 NPs have been identified from more than 400 published articles, for which 2D and 3D molecular structures have been generated with a special focus on their stereochemistry, where applicable. The PM7 semiempirical quantum chemistry method has been used to energy optimize the 3D structure of NPs. The 2D and 3D structures can be downloaded as .sdf, .mol, .sybyl, .mol2, and .pdb files - readable formats by many chemoinformatics/bioinformatics software packages. Each entry in ChemDP contains over 100 data fields representing various molecular, biological, physico-chemical and pharmacological properties, which have been properly documented in the database for end users. These pieces of information have been either manually extracted from the literatures or computationally calculated using various computational tools. Cross referencing to a major data repository i.e. ChemSpider has been made available for overlapping