Green Chemistry Challenge: 2017 Greener Synthetic Pathways Award

EPA Pesticide Factsheets

Green Chemistry Challenge 2017 award winners, Merck, developed a novel asymmetric aza-Michael cyclization, employing a chemically stable and fully recyclable organocatalyst to make Letermovir, an antiviral drug

What Makes Us Who We Are? Investigating the Chemistry behind Genetics in an Interdisciplinary Course for Undergraduate Students. Part I

ERIC Educational Resources Information Center

Johnson, Amy Flanagan; Graves, Chiron W.

2017-01-01

This article details the aim, development, and implementation of the Chemistry-Genetics Course Collaborative (CGCC), a cotaught offering of a human genetics course with an honors introductory chemistry course. The CGCC was formed to fully integrate the two courses, along with the associated chemistry lab, to create an interdisciplinary scientific…

Weak Bond-Based Injectable and Stimuli Responsive Hydrogels for Biomedical Applications

PubMed Central

Ding, Xiaochu; Wang, Yadong

2017-01-01

Here we define hydrogels crosslinked by weak bonds as physical hydrogels. They possess unique features including reversible bonding, shear thinning and stimuli-responsiveness. Unlike covalently crosslinked hydrogels, physical hydrogels do not require triggers to initiate chemical reactions for in situ gelation. The drug can be fully loaded in a pre-formed hydrogel for delivery with minimal cargo leakage during injection. These benefits make physical hydrogels useful as delivery vehicles for applications in biomedical engineering. This review focuses on recent advances of physical hydrogels crosslinked by weak bonds: hydrogen bonds, ionic interactions, host-guest chemistry, hydrophobic interactions, coordination bonds and π-π stacking interactions. Understanding the principles and the state of the art of gels with these dynamic bonds may give rise to breakthroughs in many biomedical research areas including drug delivery and tissue engineering. PMID:29062484

Radiative and Chemical Response to Interactive Stratospheric Sulfate Aerosols in Fully Coupled CESM1(WACCM)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mills, Mike; Richter, Jadwiga; Tilmes, S.

2017-11-06

We present a new version of the Community Earth System Model, version 1 (CESM1) with the Whole Atmosphere Community Climate Model (WACCM) featuring numerous improvements that are unique among earth system models. Improved horizontal resolution, dynamics, and chemistry now provide the development of an internally generated quasi-biennial oscillation, and significant improvements to temperatures and ozone throughout the stratosphere. The prognostic treatment of stratospheric sulfate aerosols is shown to represent well the evolution of stratospheric aerosol optical depth and perturbations to solar and longwave radiation following volcanic eruptions. We identify the inclusion of interactive OH chemistry as crucial to the studymore » of aerosol formation following large inputs of SO2 to the stratosphere. We show that depletion of OH levels within the dense SO2 cloud in the first weeks following the June 1991 eruption of Mt. Pinatubo significantly prolonged the e-folding decay time for SO2 oxidation to 47 days. Previous observational and model studies showing a 30-day decay time have not accounted for the large initial losses of SO2 on ash and ice in the first 7-9 days following the eruption, and have not correctly accounted for OH depletion. The completeness of the chemistry, dynamics, and aerosol microphysics in WACCM uniquely qualify it for studies of stratospheric sulfate aerosol geoengineering.« less

Radiative and Chemical Response to Interactive Stratospheric Sulfate Aerosols in Fully Coupled CESM1(WACCM): Stratospheric Aerosols in CESM1(WACCM)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mills, Michael J.; Richter, Jadwiga H.; Tilmes, Simone

We present a new version of the Community Earth System Model, version 1 (CESM1) with the Whole Atmosphere Community Climate Model (WACCM) featuring numerous improvements that are unique among earth system models. Improved horizontal resolution, dynamics, and chemistry now provide the development of an internally generated quasi-biennial oscillation, and significant improvements to temperatures and ozone throughout the stratosphere. The prognostic treatment of stratospheric sulfate aerosols is shown to represent well the evolution of stratospheric aerosol optical depth and perturbations to solar and longwave radiation following volcanic eruptions. We identify the inclusion of interactive OH chemistry as crucial to the studymore » of aerosol formation following large inputs of SO2 to the stratosphere. We show that depletion of OH levels within the dense SO2 cloud in the first weeks following the June 1991 eruption of Mt. Pinatubo significantly prolonged the e-folding decay time for SO2 oxidation to 47 days. Previous observational and model studies showing a 30-day decay time have not accounted for the large initial losses of SO2 on ash and ice in the first 7-9 days following the eruption, and have not correctly accounted for OH depletion. The completeness of the chemistry, dynamics, and aerosol microphysics in WACCM uniquely qualify it for studies of stratospheric sulfate aerosol geoengineering.« less

Radiative and Chemical Response to Interactive Stratospheric Sulfate Aerosols in Fully Coupled CESM1(WACCM)

NASA Astrophysics Data System (ADS)

Mills, Michael J.; Richter, Jadwiga H.; Tilmes, Simone; Kravitz, Ben; MacMartin, Douglas G.; Glanville, Anne A.; Tribbia, Joseph J.; Lamarque, Jean-François; Vitt, Francis; Schmidt, Anja; Gettelman, Andrew; Hannay, Cecile; Bacmeister, Julio T.; Kinnison, Douglas E.

2017-12-01

We present new insights into the evolution and interactions of stratospheric aerosol using an updated version of the Whole Atmosphere Community Climate Model (WACCM). Improved horizontal resolution, dynamics, and chemistry now produce an internally generated quasi-biennial oscillation and significant improvements to stratospheric temperatures and ozone compared to observations. We present a validation of WACCM column ozone and climate calculations against observations. The prognostic treatment of stratospheric sulfate aerosols accurately represents the evolution of stratospheric aerosol optical depth and perturbations to solar and longwave radiation following the June 1991 eruption of Mount Pinatubo. We confirm the inclusion of interactive OH chemistry as an important factor in the formation and initial distribution of aerosol following large inputs of sulfur dioxide (SO2) to the stratosphere. We calculate that depletion of OH levels within the dense SO2 cloud in the first weeks following the Pinatubo eruption significantly prolonged the average initial e-folding decay time for SO2 oxidation to 47 days. Previous observational and model studies showing a 30 day decay time have not accounted for the large (30-55%) losses of SO2 on ash and ice within 7-9 days posteruption and have not correctly accounted for OH depletion. We examine the variability of aerosol evolution in free-running climate simulations due to meteorology, with comparison to simulations nudged with specified dynamics. We assess calculated impacts of volcanic aerosols on ozone loss with comparisons to observations. The completeness of the chemistry, dynamics, and aerosol microphysics in WACCM qualify it for studies of stratospheric sulfate aerosol geoengineering.

Ultracold Nonreactive Molecules in an Optical Lattice: Connecting Chemistry to Many-Body Physics.

PubMed

Doçaj, Andris; Wall, Michael L; Mukherjee, Rick; Hazzard, Kaden R A

2016-04-01

We derive effective lattice models for ultracold bosonic or fermionic nonreactive molecules (NRMs) in an optical lattice, analogous to the Hubbard model that describes ultracold atoms in a lattice. In stark contrast to the Hubbard model, which is commonly assumed to accurately describe NRMs, we find that the single on-site interaction parameter U is replaced by a multichannel interaction, whose properties we elucidate. Because this arises from complex short-range collisional physics, it requires no dipolar interactions and thus occurs even in the absence of an electric field or for homonuclear molecules. We find a crossover between coherent few-channel models and fully incoherent single-channel models as the lattice depth is increased. We show that the effective model parameters can be determined in lattice modulation experiments, which, consequently, measure molecular collision dynamics with a vastly sharper energy resolution than experiments in a free-space ultracold gas.

Student Perceptions of Chemistry Laboratory Learning Environments, Student-Teacher Interactions and Attitudes in Secondary School Gifted Education Classes in Singapore

NASA Astrophysics Data System (ADS)

Lang, Quek Choon; Wong, Angela F. L.; Fraser, Barry J.

2005-09-01

This study investigated the chemistry laboratory classroom environment, teacher-student interactions and student attitudes towards chemistry among 497 gifted and non-gifted secondary-school students in Singapore. The data were collected using the 35-item Chemistry Laboratory Environment Inventory (CLEI), the 48-item Questionnaire on Teacher Interaction (QTI) and the 30-item Questionnaire on Chemistry-Related Attitudes (QOCRA). Results supported the validity and reliability of the CLEI and QTI for this sample. Stream (gifted versus non-gifted) and gender differences were found in actual and preferred chemistry laboratory classroom environments and teacher-student interactions. Some statistically significant associations of modest magnitude were found between students' attitudes towards chemistry and both the laboratory classroom environment and the interpersonal behaviour of chemistry teachers. Suggestions for improving chemistry laboratory classroom environments and the teacher-student interactions for gifted students are provided.

Ab initio theory and modeling of water.

PubMed

Chen, Mohan; Ko, Hsin-Yu; Remsing, Richard C; Calegari Andrade, Marcos F; Santra, Biswajit; Sun, Zhaoru; Selloni, Annabella; Car, Roberto; Klein, Michael L; Perdew, John P; Wu, Xifan

2017-10-10

Water is of the utmost importance for life and technology. However, a genuinely predictive ab initio model of water has eluded scientists. We demonstrate that a fully ab initio approach, relying on the strongly constrained and appropriately normed (SCAN) density functional, provides such a description of water. SCAN accurately describes the balance among covalent bonds, hydrogen bonds, and van der Waals interactions that dictates the structure and dynamics of liquid water. Notably, SCAN captures the density difference between water and ice I h at ambient conditions, as well as many important structural, electronic, and dynamic properties of liquid water. These successful predictions of the versatile SCAN functional open the gates to study complex processes in aqueous phase chemistry and the interactions of water with other materials in an efficient, accurate, and predictive, ab initio manner.

Ab initio theory and modeling of water

PubMed Central

Chen, Mohan; Ko, Hsin-Yu; Remsing, Richard C.; Calegari Andrade, Marcos F.; Santra, Biswajit; Sun, Zhaoru; Selloni, Annabella; Car, Roberto; Klein, Michael L.; Perdew, John P.; Wu, Xifan

2017-01-01

Water is of the utmost importance for life and technology. However, a genuinely predictive ab initio model of water has eluded scientists. We demonstrate that a fully ab initio approach, relying on the strongly constrained and appropriately normed (SCAN) density functional, provides such a description of water. SCAN accurately describes the balance among covalent bonds, hydrogen bonds, and van der Waals interactions that dictates the structure and dynamics of liquid water. Notably, SCAN captures the density difference between water and ice Ih at ambient conditions, as well as many important structural, electronic, and dynamic properties of liquid water. These successful predictions of the versatile SCAN functional open the gates to study complex processes in aqueous phase chemistry and the interactions of water with other materials in an efficient, accurate, and predictive, ab initio manner. PMID:28973868

Discovery of Peptidomimetic Ligands of EED as Allosteric Inhibitors of PRC2

DOE Office of Scientific and Technical Information (OSTI.GOV)

Barnash, Kimberly D.; The, Juliana; Norris-Drouin, Jacqueline L.

The function of EED within polycomb repressive complex 2 (PRC2) is mediated by a complex network of protein–protein interactions. Allosteric activation of PRC2 by binding of methylated proteins to the embryonic ectoderm development (EED) aromatic cage is essential for full catalytic activity, but details of this regulation are not fully understood. EED’s recognition of the product of PRC2 activity, histone H3 lysine 27 trimethylation (H3K27me3), stimulates PRC2 methyltransferase activity at adjacent nucleosomes leading to H3K27me3 propagation and, ultimately, gene repression. By coupling combinatorial chemistry and structure-based design, we optimized a low-affinity methylated jumonji, AT-rich interactive domain 2 (Jarid2) peptide tomore » a smaller, more potent peptidomimetic ligand (K d = 1.14 ± 0.14 μM) of the aromatic cage of EED. Our strategy illustrates the effectiveness of applying combinatorial chemistry to achieve both ligand potency and property optimization. Furthermore, the resulting ligands, UNC5114 and UNC5115, demonstrate that targeted disruption of EED’s reader function can lead to allosteric inhibition of PRC2 catalytic activity.« less

A fully coupled petrological geodynamical model to investigate the evolution of crustal magma chambers

NASA Astrophysics Data System (ADS)

Rummel, Lisa; Kaus, Boris J. P.; White, Richard W.

2017-04-01

The evolution of crustal magma chambers can be considered from a range of different physical and chemical perspectives. Most previous studies focus either on the petrological side (assuming only thermal effects and ignoring mechanics), or on the mechanical evolution (assuming a fixed melt chemistry). Here, we develop a method that fully couples petrological with geodynamic modelling, by combining a finite element code, MVEP2, with a thermodynamic modelling approach (Perple_X) that takes the evolving chemistry into account. The evolution of melt chemistry in a crustal magma chamber is analyzed by focusing on the effects of depth and temperature as well as size and shape of the magma chamber(s). The models show that each of these factors influences the melting behavior of rocks, the magma composition and their effects on the mechanics in the upper lithosphere. Interactions with country rocks (assimilation), ongoing rock depletion (fractional melting) and a possible open system behavior (fractional crystallization) and their effects on magma chemistry are taken into account. The chemical and mineralogical evolution of the melt source, composition (10 oxide component system) of intrusive and extrusive rocks as well as melt fraction and density are tracked on particles using a marker-in-cell-method in the geodynamic code. After each melt extraction event, the employed phase diagram is updated or recalculated based on the residuum chemistry that shifts the solidus to higher temperatures with sequential melt extraction. The resulting wide range in chemical compositions and the volume of intrusive and extrusive rocks are tracked in time and space over the melting region. The newly generated crust employs phase diagrams which are directly computed from the chemistry of extracted melts. Plutons are able to melt again as long as the local temperature is higher in the model than the solidus temperature in the employed phase diagram. As a result, our models make testable predictions on types of erupted lavas. We show an application to the plume-related intracontinental West Eifel volcanism (Germany), where our models explain a sudden change in K2O/Na2O-ratios in the volcanic rocks by a transition between melting a metasomatized and a pyrolitic mantle. We also show initial results from crustal melt extraction in an arc system.

Classical Challenges in the Physical Chemistry of Polymer Networks and the Design of New Materials.

PubMed

Wang, Rui; Sing, Michelle K; Avery, Reginald K; Souza, Bruno S; Kim, Minkyu; Olsen, Bradley D

2016-12-20

Polymer networks are widely used from commodity to biomedical materials. The space-spanning, net-like structure gives polymer networks their advantageous mechanical and dynamic properties, the most essential factor that governs their responses to external electrical, thermal, and chemical stimuli. Despite the ubiquity of applications and a century of active research on these materials, the way that chemistry and processing interact to yield the final structure and the material properties of polymer networks is not fully understood, which leads to a number of classical challenges in the physical chemistry of gels. Fundamentally, it is not yet possible to quantitatively predict the mechanical response of a polymer network based on its chemical design, limiting our ability to understand and characterize the nanostructure of gels and rationally design new materials. In this Account, we summarize our recent theoretical and experimental approaches to study the physical chemistry of polymer networks. First, our understanding of the impact of molecular defects on topology and elasticity of polymer networks is discussed. By systematically incorporating the effects of different orders of loop structure, we develop a kinetic graph theory and real elastic network theory that bridge the chemical design, the network topology, and the mechanical properties of the gel. These theories show good agreement with the recent experimental data without any fitting parameters. Next, associative polymer gel dynamics is discussed, focusing on our evolving understanding of the effect of transient bonds on the mechanical response. Using forced Rayleigh scattering (FRS), we are able to probe diffusivity across a wide range of length and time scales in gels. A superdiffusive region is observed in different associative network systems, which can be captured by a two-state kinetic model. Further, the effects of the architecture and chemistry of polymer chains on gel nanostructure are studied. By incorporating shear-thinning coiled-coil protein motifs into the midblock of a micelle-forming block copolymer, we are able to responsively adjust the gel toughness through controlling the nanostructure. Finally, we review the development of novel application-oriented materials that emerge from our enhanced understanding of gel physical chemistry, including injectable gel hemostats designed to treat internal wounds and engineered nucleoporin-like polypeptide (NLP) hydrogels that act as biologically selective filters. We believe that the fundamental physical chemistry questions articulated in this Account will provide inspiration to fully understand the design of polymer networks, a group of mysterious yet critically important materials.

A walk through the hydroclimate network in Yosemite National Park: River chemistry

USGS Publications Warehouse

Peterson, Dave; Smith, Richard; Hager, Stephen

2004-01-01

Visitors to Yosemite National Park (YNP) are fully aware of the weather, snowmelt, waterfalls (Photo 1), and river discharge and river and lake water temperature. They are not, however, thinking about river chemistry because you can’t see, hear, or feel it. So a river chemistry article in Nature Notes needs a familiar background before we break out the instruments.

Advanced Organic Chemistry: Reactions and Mechanisms (by Bernard Miller)

NASA Astrophysics Data System (ADS)

Berger, Daniel

1998-12-01

Prentice Hall: Upper Saddle River, NJ, 1998. 338 pp, index. ISBN 0-13-373275-4. $59.00. Recently several short texts on intermediate organic chemistry have been published, intended for use in one-term courses for advanced undergraduates and for graduate students who need more background before taking a graduate-level course. These books fill a need not fully met by graduate-level texts such as Lowry and Richardson's Mechanism and Theory in Organic Chemistry or Carey and Sundberg's Advanced Organic Chemistry.

Assessment of chemistry models for compressible reacting flows

NASA Astrophysics Data System (ADS)

Lapointe, Simon; Blanquart, Guillaume

2014-11-01

Recent technological advances in propulsion and power devices and renewed interest in the development of next generation supersonic and hypersonic vehicles have increased the need for detailed understanding of turbulence-combustion interactions in compressible reacting flows. In numerical simulations of such flows, accurate modeling of the fuel chemistry is a critical component of capturing the relevant physics. Various chemical models are currently being used in reacting flow simulations. However, the differences between these models and their impacts on the fluid dynamics in the context of compressible flows are not well understood. In the present work, a numerical code is developed to solve the fully coupled compressible conservation equations for reacting flows. The finite volume code is based on the theoretical and numerical framework developed by Oefelein (Prog. Aero. Sci. 42 (2006) 2-37) and employs an all-Mach-number formulation with dual time-stepping and preconditioning. The numerical approach is tested on turbulent premixed flames at high Karlovitz numbers. Different chemical models of varying complexity and computational cost are used and their effects are compared.

Plasma interactions determine the composition in pulsed laser deposited thin films

NASA Astrophysics Data System (ADS)

Chen, Jikun; Döbeli, Max; Stender, Dieter; Conder, Kazimierz; Wokaun, Alexander; Schneider, Christof W.; Lippert, Thomas

2014-09-01

Plasma chemistry and scattering strongly affect the congruent, elemental transfer during pulsed laser deposition of target metal species in an oxygen atmosphere. Studying the plasma properties of La0.6Sr0.4MnO3, we demonstrate for as grown La0.6Sr0.4MnO3-δ films that a congruent transfer of metallic species is achieved in two pressure windows: ˜10-3 mbar and ˜2 × 10-1 mbar. In the intermediate pressure range, La0.6Sr0.4MnO3-δ becomes cation deficient and simultaneously almost fully stoichiometric in oxygen. Important for thin film growth is the presence of negative atomic oxygen and under which conditions positive metal-oxygen ions are created in the plasma. This insight into the plasma chemistry shows why the pressure window to obtain films with a desired composition and crystalline structure is narrow and requires a careful adjustment of the process parameters.

Flux-split algorithms for flows with non-equilibrium chemistry and vibrational relaxation

NASA Technical Reports Server (NTRS)

Grossman, B.; Cinnella, P.

1990-01-01

The present consideration of numerical computation methods for gas flows with nonequilibrium chemistry thermodynamics gives attention to an equilibrium model, a general nonequilibrium model, and a simplified model based on vibrational relaxation. Flux-splitting procedures are developed for the fully-coupled inviscid equations encompassing fluid dynamics and both chemical and internal energy-relaxation processes. A fully coupled and implicit large-block structure is presented which embodies novel forms of flux-vector split and flux-difference split algorithms valid for nonequilibrium flow; illustrative high-temperature shock tube and nozzle flow examples are given.

Hypervelocity Air Flows With Finite Rate Chemistry

DTIC Science & Technology

1994-07-01

run over a range of freestream con- ditions in both air and nitrogen to obtain conditions to examine flows from frozen to fully equilibrium gas flow ... chemistry . Currently, electron-beam equipment and instrumentation are being prepared at USC, Imperial College, and CUBRC for these studies. Also, instru

Crystal Structure and Properties of Imidazo-Pyridine Ionic Liquids.

PubMed

Farren-Dai, Marco; Cameron, Stanley; Johnson, Michel B; Ghandi, Khashayar

2018-07-05

Computational studies were performed on novel protic ionic liquids imidazolium-[1,2-a]-pyridine trifluoroacetate [ImPr][TFA] synthesized by the reaction of imidazo-[1,2a]-pyridine (ImPr) with trifluoroacetic acid (TFA), and on fused salt imidazolium-[1,2-a]-pyridine maleamic carbonate [ImPr][Mal] synthesized by reaction of ImPr with maleamic acid (Mal). Synthesis was performed as one-pot reactions, which applies green chemistry tenets. Both these compounds begin to decompose at 180°C. Our computational studies suggest another thermal reaction channel, in which [ImPr][Mal] can also thermally polymerizes to polyacrylamide which then cyclizes. This is thermal product remains stable up to 700 degrees, consistent with our thermogravimetric studies. [ImPr][TFA] exhibited good conductivity and ideal ionic behavior, as evaluated by a Walden plot. X-ray crystallography of [ImPr][TFA] revealed a tightly packed system for the crystals as a result of strong ionic interaction, pi-stacking, and fluorine-CH interactions. Both synthesized compounds exhibited some CO 2 absorptivity, with [ImPr][Mal] outperforming [ImPr][TFA] in this regard. The quantum chemistry based computational methods can shed light on many properties of these ionic liquids, but they are challenged in fully describing their ionic nature. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Linking Bonds between Art and Chemistry.

ERIC Educational Resources Information Center

Waltz, Esther

For 8 years, the Community College of Allegheny County has offered a non-traditional science course, Chemistry of Art, which enables students to appreciate more fully the bonds and commonalities existing between the sciences and the arts, where creativity is common to both and where hands-on experience, visualization, and critical thinking can…

Advances in positron and electron scattering*

NASA Astrophysics Data System (ADS)

Limão-Vieira, Paulo; García, Gustavo; Krishnakumar, E.; Petrović, Zoran; Sullivan, James; Tanuma, Hajime

2016-10-01

The topical issue on Advances in Positron and Electron Scattering" combines contributions from POSMOL 2015 together with others devoted to celebrate the unprecedented scientific careers of our loyal colleagues and trusted friends Steve Buckman (Australian National University, Australia) and Michael Allan (University of Fribourg, Switzerland) on the occasion of their retirements. POSMOL 2015, the XVIII International Workshop on Low-Energy Positron and Positronium Physics and the XIX International Symposium on Electron-Molecule Collisions and Swarms, was held at Universidade NOVA de Lisboa, Lisboa, Portugal, from 17-20 July 2015. The international workshop and symposium allowed to achieve a very privileged forum of sharing and developing our scientific expertise on current aspects of positron, positronium and antiproton interactions with electrons, atoms, molecules and solid surfaces, and related topics, as well as electron interactions with molecules in both gaseous and condensed phases. Particular topics include studies of electron interactions with biomolecules, electron induced surface chemistry and the study of plasma processes. Recent developments in the study of swarms are also fully addressed.

The use of computer simulations in whole-class versus small-group settings

NASA Astrophysics Data System (ADS)

Smetana, Lara Kathleen

This study explored the use of computer simulations in a whole-class as compared to small-group setting. Specific consideration was given to the nature and impact of classroom conversations and interactions when computer simulations were incorporated into a high school chemistry course. This investigation fills a need for qualitative research that focuses on the social dimensions of actual classrooms. Participants included a novice chemistry teacher experienced in the use of educational technologies and two honors chemistry classes. The study was conducted in a rural school in the south-Atlantic United States at the end of the fall 2007 semester. The study took place during one instructional unit on atomic structure. Data collection allowed for triangulation of evidence from a variety of sources approximately 24 hours of video- and audio-taped classroom observations, supplemented with the researcher's field notes and analytic journal; miscellaneous classroom artifacts such as class notes, worksheets, and assignments; open-ended pre- and post-assessments; student exit interviews; teacher entrance, exit and informal interviews. Four web-based simulations were used, three of which were from the ExploreLearning collection. Assessments were analyzed using descriptive statistics and classroom observations, artifacts and interviews were analyzed using Erickson's (1986) guidelines for analytic induction. Conversational analysis was guided by methods outlined by Erickson (1982). Findings indicated (a) the teacher effectively incorporated simulations in both settings (b) students in both groups significantly improved their understanding of the chemistry concepts (c) there was no statistically significant difference between groups' achievement (d) there was more frequent exploratory talk in the whole-class group (e) there were more frequent and meaningful teacher-student interactions in the whole-class group (f) additional learning experiences not measured on the assessment resulted from conversations and interactions in the whole-class setting (g) the potential benefits of exploratory talk in the whole-class setting were not fully realized. These findings suggest that both whole-class and small-group settings are appropriate for using computer simulations in science. The effective incorporation of simulations into whole-class instruction may provide a solution to the dilemma of technology penetration versus integration in today's classrooms.

Enhanced stochastic fluctuations to measure steep adhesive energy landscapes

PubMed Central

Haider, Ahmad; Potter, Daniel; Sulchek, Todd A.

2016-01-01

Free-energy landscapes govern the behavior of all interactions in the presence of thermal fluctuations in the fields of physical chemistry, materials sciences, and the biological sciences. From the energy landscape, critical information about an interaction, such as the reaction kinetic rates, bond lifetimes, and the presence of intermediate states, can be determined. Despite the importance of energy landscapes to understanding reaction mechanisms, most experiments do not directly measure energy landscapes, particularly for interactions with steep force gradients that lead to premature jump to contact of the probe and insufficient sampling of transition regions. Here we present an atomic force microscopy (AFM) approach for measuring energy landscapes that increases sampling of strongly adhesive interactions by using white-noise excitation to enhance the cantilever’s thermal fluctuations. The enhanced fluctuations enable the recording of subtle deviations from a harmonic potential to accurately reconstruct interfacial energy landscapes with steep gradients. Comparing the measured energy landscape with adhesive force measurements reveals the existence of an optimal excitation voltage that enables the cantilever fluctuations to fully sample the shape and depth of the energy surface. PMID:27911778

Significant Weakening of Brewer-Dobson Circulation Trends Over the 21st Century as a Consequence of the Montreal Protocol

NASA Astrophysics Data System (ADS)

Polvani, Lorenzo M.; Abalos, Marta; Garcia, Rolando; Kinnison, Doug; Randel, William J.

2018-01-01

It is well established that increasing greenhouse gases, notably CO2, will cause an acceleration of the stratospheric Brewer-Dobson circulation (BDC) by the end of this century. We here present compelling new evidence that ozone depleting substances are also key drivers of BDC trends. We do so by analyzing and contrasting small ensembles of "single-forcing" integrations with a stratosphere resolving atmospheric model with interactive chemistry, coupled to fully interactive ocean, land, and sea ice components. First, confirming previous work, we show that increasing concentrations of ozone depleting substances have contributed a large fraction of the BDC trends in the late twentieth century. Second, we show that the phasing out of ozone depleting substances in coming decades—as a consequence of the Montreal Protocol—will cause a considerable reduction in BDC trends until the ozone hole is completely healed, toward the end of the 21st century.

Let's Face(book) It: Analyzing Interactions in Social Network Groups for Chemistry Learning

NASA Astrophysics Data System (ADS)

Rap, Shelley; Blonder, Ron

2016-02-01

We examined how social network (SN) groups contribute to the learning of chemistry. The main goal was to determine whether chemistry learning could occur in the group discourse. The emphasis was on groups of students in the 11th and 12th grades who learn chemistry in preparation for their final external examination. A total of 1118 discourse events were tallied in the different groups. We analyzed the different events that were found in chemistry learning Facebook groups (CLFGs). The analysis revealed that seven types of interactions were observed in the CLFGs: The most common interaction (47 %) dealt with organizing learning (e.g., announcements regarding homework, the location of the next class); learning interactions were observed in 22 % of the posts, and links to learning materials and social interactions constituted about 20 % each. The learning events that were ascertained underwent a deeper examination and three different types of chemistry learning interactions were identified. This examination was based on the theoretical framework of the commognitive approach to learning (Sfard in Thinking as communicating. Cambridge University Press, Cambridge, 2008), which will be explained. The identified learning interactions that were observed in the Facebook groups illustrate the potential of SNs to serve as an additional tool for teachers to advance their students' learning of chemistry.

Foliar and soil chemistry at red spruce sites in the Monongahela National Forest

Treesearch

Stephanie J. Connolly

2010-01-01

In 2005, soil and foliar chemistry were sampled from 10 sites in the Monongahela National Forest which support red spruce. Soils were sampled from hand-dug pits, by horizon, from the O-horizon to bedrock or 152 cm, and each pit was described fully. Replicate, archived samples also were collected.

Interactive Chemistry Journey (by Steven D. Gammon, Lynn Hunsberger, Sharon Hutchison)

NASA Astrophysics Data System (ADS)

McCool, Debra J.

1998-05-01

Prentice Hall: Upper Saddle River, NJ, 1997. CD-ROM (Hybrid, MAC and WIN). ISBN 013 548116-3. 26.25 purchased separately; 10.00 when purchased with Prentice Hall Textbook. Interactive Chemistry Journey is a single CD-ROM packed with excellent chemistry content. Every topic that would be covered in high school chemistry and first-year college chemistry is well represented: basic skills, energy and matter, atomic structure, molecular structure, gases, kinetics, and equilibrium. Each content unit has interactive lessons and problems, including MCAT review questions. Several units have simulations that the student can manipulate to better understand the concepts.

An Industrial Chemistry Course that Optimizes the Value of Plant Tours

ERIC Educational Resources Information Center

Hartman, J. Stephen

2005-01-01

Plant tours, when emphasized appropriately and fully integrated into an industrial chemistry course, are very useful in motivating students and deepening their understanding of the chemical industry. Emphasis is placed on plant tours as it adds immediacy and a practical flavor to the course and is a good preparation for the graduates who move from…

Direct and indirect effects of invasive plants on soil chemistry and ecosystem function.

PubMed

Weidenhamer, Jeffrey D; Callaway, Ragan M

2010-01-01

Invasive plants have a multitude of impacts on plant communities through their direct and indirect effects on soil chemistry and ecosystem function. For example, plants modify the soil environment through root exudates that affect soil structure, and mobilize and/or chelate nutrients. The long-term impact of litter and root exudates can modify soil nutrient pools, and there is evidence that invasive plant species may alter nutrient cycles differently from native species. The effects of plants on ecosystem biogeochemistry may be caused by differences in leaf tissue nutrient stoichiometry or secondary metabolites, although evidence for the importance of allelochemicals in driving these processes is lacking. Some invasive species may gain a competitive advantage through the release of compounds or combinations of compounds that are unique to the invaded community—the “novel weapons hypothesis.” Invasive plants also can exert profound impact on plant communities indirectly through the herbicides used to control them. Glyphosate, the most widely used herbicide in the world, often is used to help control invasive weeds, and generally is considered to have minimal environmental impacts. Most studies show little to no effect of glyphosate and other herbicides on soil microbial communities. However, herbicide applications can reduce or promote rhizobium nodulation and mycorrhiza formation. Herbicide drift can affect the growth of non-target plants, and glyphosate and other herbicides can impact significantly the secondary chemistry of plants at sublethal doses. In summary, the literature indicates that invasive species can alter the biogeochemistry of ecosystems, that secondary metabolites released by invasive species may play important roles in soil chemistry as well as plant-plant and plant-microbe interactions, and that the herbicides used to control invasive species can impact plant chemistry and ecosystems in ways that have yet to be fully explored.

Simulation of tropospheric chemistry and aerosols with the climate model EC-Earth

NASA Astrophysics Data System (ADS)

van Noije, T. P. C.; Le Sager, P.; Segers, A. J.; van Velthoven, P. F. J.; Krol, M. C.; Hazeleger, W.

2014-03-01

We have integrated the atmospheric chemistry and transport model TM5 into the global climate model EC-Earth version 2.4. We present an overview of the TM5 model and the two-way data exchange between TM5 and the integrated forecasting system (IFS) model from the European Centre for Medium-Range Weather Forecasts (ECMWF), the atmospheric general circulation model of EC-Earth. In this paper we evaluate the simulation of tropospheric chemistry and aerosols in a one-way coupled configuration. We have carried out a decadal simulation for present-day conditions and calculated chemical budgets and climatologies of tracer concentrations and aerosol optical depth. For comparison we have also performed offline simulations driven by meteorological fields from ECMWF's ERA-Interim reanalysis and output from the EC-Earth model itself. Compared to the offline simulations, the online-coupled system produces more efficient vertical mixing in the troposphere, which likely reflects an improvement of the treatment of cumulus convection. The chemistry in the EC-Earth simulations is affected by the fact that the current version of EC-Earth produces a cold bias with too dry air in large parts of the troposphere. Compared to the ERA-Interim driven simulation, the oxidizing capacity in EC-Earth is lower in the tropics and higher in the extratropics. The methane lifetime is 7% higher in EC-Earth, but remains well within the range reported in the literature. We evaluate the model by comparing the simulated climatologies of surface carbon monoxide, tropospheric and surface ozone, and aerosol optical depth against observational data. The work presented in this study is the first step in the development of EC-Earth into an Earth system model with fully interactive atmospheric chemistry and aerosols.

Students' use of atomic and molecular models in learning chemistry

NASA Astrophysics Data System (ADS)

O'Connor, Eileen Ann

1997-09-01

The objective of this study was to investigate the development of introductory college chemistry students' use of atomic and molecular models to explain physical and chemical phenomena. The study was conducted during the first semester of the course at a University and College II. Public institution (Carnegie Commission of Higher Education, 1973). Students' use of models was observed during one-on-one interviews conducted over the course of the semester. The approach to introductory chemistry emphasized models. Students were exposed to over two-hundred and fifty atomic and molecular models during lectures, were assigned text readings that used over a thousand models, and worked interactively with dozens of models on the computer. These models illustrated various features of the spatial organization of valence electrons and nuclei in atoms and molecules. Despite extensive exposure to models in lectures, in textbook, and in computer-based activities, the students in the study based their explanation in large part on a simple Bohr model (electrons arranged in concentric circles around the nuclei)--a model that had not been introduced in the course. Students used visual information from their models to construct their explanation, while overlooking inter-atomic and intra-molecular forces which are not represented explicitly in the models. In addition, students often explained phenomena by adding separate information about the topic without either integrating or logically relating this information into a cohesive explanation. The results of the study demonstrate that despite the extensive use of models in chemistry instruction, students do not necessarily apply them appropriately in explaining chemical and physical phenomena. The results of this study suggest that for the power of models as aids to learning to be more fully realized, chemistry professors must give more attention to the selection, use, integration, and limitations of models in their instruction.

Developing an Interactive Non-Formal Chemistry Setting and Investigating Its Effectiveness on High School Students' Attitudes towards Chemistry

ERIC Educational Resources Information Center

Demircioglu, Gökhan

2016-01-01

The main purpose of this study is to design an interactive non-formal chemistry environment and investigate its effectiveness on high school students' attitudes towards chemistry. Besides that, it is tried to determine to what extent students correlate these concepts with daily life. 14 voluntary students (5 female, 9 male) from different levels…

Aerothermal and Propulsion Ground Testing That Can Be Conducted to Increase Chances for Successful Hypervelocity Flight Experiments

DTIC Science & Technology

2005-10-01

interaction • Turbulence/ flow chemistry plus combustion interaction • Transpiration Cooling and ablation – Ram/Scramjet Technology – Ignition, mixing...turbulence models for separated regions of shock wave/turbulent boundary layer interaction – Modeling turbulence/ flow chemistry /combustion...Minutes FLOW DURATION Flow velocity Reynolds number Mach number Velocity Temperature Vehicle length NoneLengthVelocity Flow Chemistry Total temperature

Do Responses to Different Anthropogenic Forcings Add Linearly in Climate Models?

NASA Technical Reports Server (NTRS)

Marvel, Kate; Schmidt, Gavin A.; Shindell, Drew; Bonfils, Celine; LeGrande, Allegra N.; Nazarenko, Larissa; Tsigaridis, Kostas

2015-01-01

Many detection and attribution and pattern scaling studies assume that the global climate response to multiple forcings is additive: that the response over the historical period is statistically indistinguishable from the sum of the responses to individual forcings. Here, we use the NASA Goddard Institute for Space Studies (GISS) and National Center for Atmospheric Research Community Climate System Model (CCSM) simulations from the CMIP5 archive to test this assumption for multi-year trends in global-average, annual-average temperature and precipitation at multiple timescales. We find that responses in models forced by pre-computed aerosol and ozone concentrations are generally additive across forcings; however, we demonstrate that there are significant nonlinearities in precipitation responses to di?erent forcings in a configuration of the GISS model that interactively computes these concentrations from precursor emissions. We attribute these to di?erences in ozone forcing arising from interactions between forcing agents. Our results suggest that attribution to specific forcings may be complicated in a model with fully interactive chemistry and may provide motivation for other modeling groups to conduct further single-forcing experiments.

Do responses to different anthropogenic forcings add linearly in climate models?

DOE PAGES

Marvel, Kate; Schmidt, Gavin A.; Shindell, Drew; ...

2015-10-14

Many detection and attribution and pattern scaling studies assume that the global climate response to multiple forcings is additive: that the response over the historical period is statistically indistinguishable from the sum of the responses to individual forcings. Here, we use the NASA Goddard Institute for Space Studies (GISS) and National Center for Atmospheric Research Community Climate System Model (CCSM4) simulations from the CMIP5 archive to test this assumption for multi-year trends in global-average, annual-average temperature and precipitation at multiple timescales. We find that responses in models forced by pre-computed aerosol and ozone concentrations are generally additive across forcings. However,more » we demonstrate that there are significant nonlinearities in precipitation responses to different forcings in a configuration of the GISS model that interactively computes these concentrations from precursor emissions. We attribute these to differences in ozone forcing arising from interactions between forcing agents. Lastly, our results suggest that attribution to specific forcings may be complicated in a model with fully interactive chemistry and may provide motivation for other modeling groups to conduct further single-forcing experiments.« less

Incorporation of coupled nonequilibrium chemistry into a two-dimensional nozzle code (SEAGULL)

NASA Technical Reports Server (NTRS)

Ratliff, A. W.

1979-01-01

A two-dimensional multiple shock nozzle code (SEAGULL) was extended to include the effects of finite rate chemistry. The basic code that treats multiple shocks and contact surfaces was fully coupled with a generalized finite rate chemistry and vibrational energy exchange package. The modified code retains all of the original SEAGULL features plus the capability to treat chemical and vibrational nonequilibrium reactions. Any chemical and/or vibrational energy exchange mechanism can be handled as long as thermodynamic data and rate constants are available for all participating species.

Molecular mechanisms for generating transmembrane proton gradients

PubMed Central

Gunner, M.R.; Amin, Muhamed; Zhu, Xuyu; Lu, Jianxun

2013-01-01

Membrane proteins use the energy of light or high energy substrates to build a transmembrane proton gradient through a series of reactions leading to proton release into the lower pH compartment (P-side) and proton uptake from the higher pH compartment (N-side). This review considers how the proton affinity of the substrates, cofactors and amino acids are modified in four proteins to drive proton transfers. Bacterial reaction centers (RCs) and photosystem II (PSII) carry out redox chemistry with the species to be oxidized on the P-side while reduction occurs on the N-side of the membrane. Terminal redox cofactors are used which have pKas that are strongly dependent on their redox state, so that protons are lost on oxidation and gained on reduction. Bacteriorhodopsin is a true proton pump. Light activation triggers trans to cis isomerization of a bound retinal. Strong electrostatic interactions within clusters of amino acids are modified by the conformational changes initiated by retinal motion leading to changes in proton affinity, driving transmembrane proton transfer. Cytochrome c oxidase (CcO) catalyzes the reduction of O2 to water. The protons needed for chemistry are bound from the N-side. The reduction chemistry also drives proton pumping from N- to P-side. Overall, in CcO the uptake of 4 electrons to reduce O2 transports 8 charges across the membrane, with each reduction fully coupled to removal of two protons from the N-side, the delivery of one for chemistry and transport of the other to the P-side. PMID:23507617

Nature's chemical signatures in human olfaction: a foodborne perspective for future biotechnology.

PubMed

Dunkel, Andreas; Steinhaus, Martin; Kotthoff, Matthias; Nowak, Bettina; Krautwurst, Dietmar; Schieberle, Peter; Hofmann, Thomas

2014-07-07

The biocatalytic production of flavor naturals that determine chemosensory percepts of foods and beverages is an ever challenging target for academic and industrial research. Advances in chemical trace analysis and post-genomic progress at the chemistry-biology interface revealed odor qualities of nature's chemosensory entities to be defined by odorant-induced olfactory receptor activity patterns. Beyond traditional views, this review and meta-analysis now shows characteristic ratios of only about 3 to 40 genuine key odorants for each food, from a group of about 230 out of circa 10 000 food volatiles. This suggests the foodborn stimulus space has co-evolved with, and roughly match our circa 400 olfactory receptors as best natural agonists. This perspective gives insight into nature's chemical signatures of smell, provides the chemical odor codes of more than 220 food samples, and beyond addresses industrial implications for producing recombinants that fully reconstruct the natural odor signatures for use in flavors and fragrances, fully immersive interactive virtual environments, or humanoid bioelectronic noses. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

OCRA, a Mobile Learning Prototype for Understanding Chemistry Concepts

ERIC Educational Resources Information Center

Shariman, Tenku Putri Norishah; Talib, Othman

2017-01-01

This research studies the effects of an interactive multimedia mobile learning application on students' understanding of chemistry concepts. The Organic Chemistry Reaction Application (OCRA), a mobile learning prototype with touch screen commands, was applied in this research. Through interactive multimedia techniques, students can create and…

Numerical modelling of soot formation and oxidation in laminar coflow non-smoking and smoking ethylene diffusion flames

NASA Astrophysics Data System (ADS)

Liu, Fengshan; Guo, Hongsheng; Smallwood, Gregory J.; Gülder, Ömer L.

2003-06-01

A numerical study of soot formation and oxidation in axisymmetric laminar coflow non-smoking and smoking ethylene diffusion flames was conducted using detailed gas-phase chemistry and complex thermal and transport properties. A modified two-equation soot model was employed to describe soot nucleation, growth and oxidation. Interaction between the gas-phase chemistry and soot chemistry was taken into account. Radiation heat transfer by both soot and radiating gases was calculated using the discrete-ordinates method coupled with a statistical narrow-band correlated-k based band model, and was used to evaluate the simple optically thin approximation. The governing equations in fully elliptic form were solved. The current models in the literature describing soot oxidation by O2 and OH have to be modified in order to predict the smoking flame. The modified soot oxidation model has only moderate effects on the calculation of the non-smoking flame, but dramatically affects the soot oxidation near the flame tip in the smoking flame. Numerical results of temperature, soot volume fraction and primary soot particle size and number density were compared with experimental data in the literature. Relatively good agreement was found between the prediction and the experimental data. The optically thin approximation radiation model significantly underpredicts temperatures in the upper portion of both flames, seriously affecting the soot prediction.

Towards the Next Generation Air Quality Modeling System ...

EPA Pesticide Factsheets

The community multiscale air quality (CMAQ) model of the U.S. Environmental Protection Agency is one of the most widely used air quality model worldwide; it is employed for both research and regulatory applications at major universities and government agencies for improving understanding of the formation and transport of air pollutants. It is noted, however, that air quality issues and climate change assessments need to be addressed globally recognizing the linkages and interactions between meteorology and atmospheric chemistry across a wide range of scales. Therefore, an effort is currently underway to develop the next generation air quality modeling system (NGAQM) that will be based on a global integrated meteorology and chemistry system. The model for prediction across scales-atmosphere (MPAS-A), a global fully compressible non-hydrostatic model with seamlessly refined centroidal Voronoi grids, has been chosen as the meteorological driver of this modeling system. The initial step of adapting MPAS-A for the NGAQM was to implement and test the physics parameterizations and options that are preferred for retrospective air quality simulations (see the work presented by R. Gilliam, R. Bullock, and J. Herwehe at this workshop). The next step, presented herein, would be to link the chemistry from CMAQ to MPAS-A to build a prototype for the NGAQM. Furthermore, the techniques to harmonize transport processes between CMAQ and MPAS-A, methodologies to connect the chemis

O+OH-->O(2)+H: A key reaction for interstellar chemistry. New theoretical results and comparison with experiment.

PubMed

Lique, F; Jorfi, M; Honvault, P; Halvick, P; Lin, S Y; Guo, H; Xie, D Q; Dagdigian, P J; Kłos, J; Alexander, M H

2009-12-14

We report extensive, fully quantum, time-independent (TID) calculations of cross sections at low collision energies and rate constants at low temperatures for the O+OH reaction, of key importance in the production of molecular oxygen in cold, dark, interstellar clouds and in the chemistry of the Earth's atmosphere. Our calculations are compared with TID calculations within the J-shifting approximation, with wave-packet calculations, and with quasiclassical trajectory calculations. The fully quantum TID calculations yield rate constants higher than those from the more approximate methods and are qualitatively consistent with a low-temperature extrapolation of earlier experimental values but not with the most recent experiments at the lowest temperatures.

Multigrid Method for Modeling Multi-Dimensional Combustion with Detailed Chemistry

NASA Technical Reports Server (NTRS)

Zheng, Xiaoqing; Liu, Chaoqun; Liao, Changming; Liu, Zhining; McCormick, Steve

1996-01-01

A highly accurate and efficient numerical method is developed for modeling 3-D reacting flows with detailed chemistry. A contravariant velocity-based governing system is developed for general curvilinear coordinates to maintain simplicity of the continuity equation and compactness of the discretization stencil. A fully-implicit backward Euler technique and a third-order monotone upwind-biased scheme on a staggered grid are used for the respective temporal and spatial terms. An efficient semi-coarsening multigrid method based on line-distributive relaxation is used as the flow solver. The species equations are solved in a fully coupled way and the chemical reaction source terms are treated implicitly. Example results are shown for a 3-D gas turbine combustor with strong swirling inflows.

The Effects of Interactive Stratospheric Chemistry on Antarctic and Southern Ocean Climate Change in an AOGCM

NASA Technical Reports Server (NTRS)

Li, Feng; Newman, Paul; Pawson, Steven; Waugh, Darryn

2014-01-01

Stratospheric ozone depletion has played a dominant role in driving Antarctic climate change in the last decades. In order to capture the stratospheric ozone forcing, many coupled atmosphere-ocean general circulation models (AOGCMs) prescribe the Antarctic ozone hole using monthly and zonally averaged ozone field. However, the prescribed ozone hole has a high ozone bias and lacks zonal asymmetry. The impacts of these biases on model simulations, particularly on Southern Ocean and the Antarctic sea ice, are not well understood. The purpose of this study is to determine the effects of using interactive stratospheric chemistry instead of prescribed ozone on Antarctic and Southern Ocean climate change in an AOGCM. We compare two sets of ensemble simulations for the 1960-2010 period using different versions of the Goddard Earth Observing System 5 - AOGCM: one with interactive stratospheric chemistry, and the other with prescribed monthly and zonally averaged ozone and 6 other stratospheric radiative species calculated from the interactive chemistry simulations. Consistent with previous studies using prescribed sea surface temperatures and sea ice concentrations, the interactive chemistry runs simulate a deeper Antarctic ozone hole and consistently larger changes in surface pressure and winds than the prescribed ozone runs. The use of a coupled atmosphere-ocean model in this study enables us to determine the impact of these surface changes on Southern Ocean circulation and Antarctic sea ice. The larger surface wind trends in the interactive chemistry case lead to larger Southern Ocean circulation trends with stronger changes in northerly and westerly surface flow near the Antarctica continent and stronger upwelling near 60S. Using interactive chemistry also simulates a larger decrease of sea ice concentrations. Our results highlight the importance of using interactive chemistry in order to correctly capture the influences of stratospheric ozone depletion on climate change over Antarctic and the Southern Ocean.

Exploring Matter: An Interactive, Inexpensive Chemistry Exhibit for Museums

ERIC Educational Resources Information Center

Murov, Steven; Chavez, Arnold

2017-01-01

Despite its vital importance in our lives, chemistry is inadequately represented in most museums. Issues such as safety, replenishing and disposal of chemicals, supervision required, and cost are constraints that have limited the number and size of chemistry exhibits. Taking into account the constraints, a 21-station interactive and inexpensive…

Effect of Peer-Led Team Learning (PLTL) on Student Achievement, Attitude, and Self-Concept in College General Chemistry in Randomized and Quasi Experimental Designs

ERIC Educational Resources Information Center

Chan, Julia Y. K.; Bauer, Christopher F.

2015-01-01

This study investigated exam achievement and affective characteristics of students in general chemistry in a fully-randomized experimental design, contrasting Peer-Led Team Learning (PLTL) participation with a control group balanced for time-on-task and study activity. This study population included two independent first-semester courses with…

Laboratory Measurements for Deuterated Astrochemistry

NASA Astrophysics Data System (ADS)

Hillenbrand, Pierre-Michel; Bowen, Kyle Patrick; Miller, Kenneth A.; De Ruette, Nathalie; Urbain, Xavier; Savin, Daniel Wolf

2017-06-01

Deuterated molecules are powerful probes of the cold interstellar medium (ISM). Observations of D-bearing molecules are used to infer the chemistry of the ISM and to trace out physical conditions such as density, ionization fraction, and thermal history. The chemistry of the cold ISM results from a complicated interplay between gas-phase processes, reactions on dust grain surfaces, and chemistry occurring both in and on the icy mantles of dust grains. Our focus here is on an improved understanding of the relevant deuterated gas-phase chemistry. At the low temperatures and densities typical of the cold ISM, much of this chemistry is driven by binary ion-neutral reactions, which are typically barrierless and exoergic (as compared to neutral-neutral reactions which often have significant activation energies).One of the biggest challenges in generating a reliable deuterated gas-phase astrochemical network is the uncertainty of the necessary rate coefficients. The vast majority of available chemical kinetic data are for fully hydrogenated species. For those D-bearing reactions where no laboratory data are available, two approaches have been adopted for converting the fully hydrogenated data into partial- and fully-deuterated species. The first approach simply “clones” the H-bearing reactions into D-bearing reactions and assumes that the rate coefficients are the same. The second approach uses a simple mass scaling relationship based on the Langevin formalism.We have initiated a series of laboratory measurements aimed at resolving this issue. For this we use our novel dual-source, merged fast-beams apparatus, which enables us to study reactions of neutral atoms and charged molecules. Using co-propagating beams enables us to achieve collision energies corresponding to temperatures as low as 25 K, limited only by the divergences of the two beams. Recently we have measured the reaction C + H2+(D2+) forming CH+(CD+) + H(D). We are now studying D + H3+(D2H+) forming H2D+(D3+) + H. Here we report on these results and discuss their astrochemical implications.

Enhancement of PM2.5 Concentrations by Aerosol-Meteorology Interactions Over China

NASA Astrophysics Data System (ADS)

Zhang, Xin; Zhang, Qiang; Hong, Chaopeng; Zheng, Yixuan; Geng, Guannan; Tong, Dan; Zhang, Yuxuan; Zhang, Xiaoye

2018-01-01

Aerosol-meteorology interactions can change surface aerosol concentrations via different mechanisms such as altering radiation budget or cloud microphysics. However, few studies investigated the impacts of different mechanisms on temporal and spatial distribution of PM2.5 concentrations over China. Here we used the fully coupled Weather Research and Forecasting model with online chemistry (WRF-Chem) to quantify the enhancement of PM2.5 concentrations by aerosol-meteorology feedback in China in 2014 for different seasons and separate the relative impacts of aerosol radiation interactions (ARIs) and aerosol-cloud interactions (ACIs). We found that ARIs and ACIs could increase population-weighted annual mean PM2.5 concentration over China by 4.0 μg/m3 and 1.6 μg/m3, respectively. We found that ARIs play a dominant role in aerosol-meteorology interactions in winter, while the enhancement of PM2.5 concentration by ARIs and ACIs is comparable in other three seasons. ARIs reduced the wintertime monthly mean wind speed and planetary boundary layer (PBL) height by up to 0.1 m/s and 160 m, respectively, but increased the relative humidity by up to 4%, leading to accumulation of pollutants within PBL. Also, ARIs reduced dry deposition velocity of aerosols by up to 20%, resulting in an increase in PM2.5 lifetime and concentrations. ARIs can increase wintertime monthly mean surface PM2.5 concentration by a maximum of 30 μg/m3 in Sichuan Basin. ACIs can also increase PM2.5 concentration with more significant impacts in wet seasons via reduced wet scavenging and enhanced in-cloud chemistry. Dominant processes in PM2.5 enhancement are also clarified in different seasons. Results show that physical process is more important than chemical processes in winter in ARIs, while chemical process of secondary inorganic aerosols production may be crucial in wet seasons via ACIs.

Physics and Its Interfaces with Medicinal Chemistry and Drug Design

NASA Astrophysics Data System (ADS)

Santos, Ricardo N.; Andricopulo, Adriano D.

2013-08-01

Medicinal chemistry is a multidisciplinary subject that integrates knowledge from a variety of fields of science, including, but not limited to, chemistry, biology, and physics. The area of drug design involves the cooperative work of scientists with a diverse range of backgrounds and technical skills, trying to tackle complex problems using an integration of approaches and methods. One important contribution to this field comes from physics through studies that attempt to identify and quantify the molecular interactions between small molecules (drugs) and biological targets (receptors), such as the forces that govern the interactions, the thermodynamics of the drug-receptor interactions, and so on. In this context, the interfaces of physics, medicinal chemistry, and drug design are of vital importance for the development of drugs that not only have the right chemistry but also the right intermolecular properties to interact at the macromolecular level, providing useful information about the principles and molecular mechanisms underlying the therapeutic action of drugs. This article highlights some of the most important connections between physics and medicinal chemistry in the design of new drugs.

Experimental Investigation of Turbulence-Chemistry Interaction in High-Reynolds-Number Turbulent Partially Premixed Flames

DTIC Science & Technology

2016-06-23

4 . TITLE AND SUBTITLE [U] Experimental investigation of turbulence-chemistry interaction in high-Reynolds-number 5a. CONTRACT NUMBER turbulent...nonpremixed/partially premixed flames and turbulence-chemistry interaction. Turbulent mixing of mixture fraction has been studied extensively [ 4 , 14]. In a...two-feed non-premixed flame, the mixture fraction is defined as: ξ = Y − Yo YF − Yo (1) where Y is a conserved quantity such as the mass fraction of any

Evaluation of the new EMAC-SWIFT chemistry climate model

NASA Astrophysics Data System (ADS)

Scheffler, Janice; Langematz, Ulrike; Wohltmann, Ingo; Rex, Markus

2016-04-01

It is well known that the representation of atmospheric ozone chemistry in weather and climate models is essential for a realistic simulation of the atmospheric state. Including atmospheric ozone chemistry into climate simulations is usually done by prescribing a climatological ozone field, by including a fast linear ozone scheme into the model or by using a climate model with complex interactive chemistry. While prescribed climatological ozone fields are often not aligned with the modelled dynamics, a linear ozone scheme may not be applicable for a wide range of climatological conditions. Although interactive chemistry provides a realistic representation of atmospheric chemistry such model simulations are computationally very expensive and hence not suitable for ensemble simulations or simulations with multiple climate change scenarios. A new approach to represent atmospheric chemistry in climate models which can cope with non-linearities in ozone chemistry and is applicable to a wide range of climatic states is the Semi-empirical Weighted Iterative Fit Technique (SWIFT) that is driven by reanalysis data and has been validated against observational satellite data and runs of a full Chemistry and Transport Model. SWIFT has recently been implemented into the ECHAM/MESSy (EMAC) chemistry climate model that uses a modular approach to climate modelling where individual model components can be switched on and off. Here, we show first results of EMAC-SWIFT simulations and validate these against EMAC simulations using the complex interactive chemistry scheme MECCA, and against observations.

Effectiveness of Student Learning during Experimental Work in Primary School.

PubMed

Logar, Ana; Peklaj, Cirila; Ferk Savec, Vesna

2017-09-01

The aim of the research was to optimize the effectiveness of student learning based on experimental work in chemistry classes in Slovenian primary schools. To obtain evidence about how experimental work is implemented during regular chemistry classes, experimental work was videotaped during 19 units of chemistry lessons at 12 Slovenian primary schools from the pool of randomly selected schools. Altogether 332 eight-grade students were involved in the investigation, with an average age of 14.2 years. Students were videotaped during chemistry lessons, and their worksheets were collected afterward. The 12 chemistry teachers, who conducted lessons in these schools, were interviewed before the lessons; their teaching plans were also collected. The collected data was analyzed using qualitative methods. The results indicate that many teachers in Slovenian primary schools are not fully aware of the potential of experimental work integrated into chemistry lessons for the development of students' experimental competence. Further research of the value of different kinds of training to support teachers for the use of experimental work in chemistry teaching is needed.

Protein adsorption on tailored substrates: long-range forces and conformational changes

NASA Astrophysics Data System (ADS)

Bellion, M.; Santen, L.; Mantz, H.; Hähl, H.; Quinn, A.; Nagel, A.; Gilow, C.; Weitenberg, C.; Schmitt, Y.; Jacobs, K.

2008-10-01

Adsorption of proteins onto solid surfaces is an everyday phenomenon that is not yet fully understood. To further the current understanding, we have performed in situ ellipsometry studies to reveal the adsorption kinetics of three different proteins, lysozyme, α-amylase and bovine serum albumin. As substrates we offer Si wafers with a controlled Si oxide layer thickness and a hydrophilic or hydrophobic surface functionalization, allowing the tailoring of the influence of short- and long-range interactions. Our studies show that not only the surface chemistry determines the properties of an adsorbed protein layer but also the van der Waals contributions of a composite substrate. We compare the experimental findings to results of a colloidal Monte Carlo approach that includes conformational changes of the adsorbed proteins induced by density fluctuations.

Investigation of indigenous water, salt and soil for solar ponds

NASA Astrophysics Data System (ADS)

Marsh, H. E.

The existence of salt-gradient solar ponds in nature is a strong indication that the successful exploitation of this phenomenon must account adequately for the influences of the local setting. Sun, weather and other general factors are treated elsewhere. This paper deals with water, salt, and soil. A general methodology for evaluating and, where feasible, adjusting the effects of these elements is under development. Eight essential solar pond characteristics have been identified, along with a variety of their dependencies upon properties of water, salt and soil. The comprehensive methodology, when fully developed, will include laboratory investigation in such diverse areas as brine physical chemistry, light transmission, water treatment, brine-soil interactions, sealants, and others. With the Salton Sea solar pond investigation as an example, some methods under development will be described.

Investigation of indigenous water, salt and soil for solar ponds

NASA Technical Reports Server (NTRS)

Marsh, H. E.

1983-01-01

The existence of salt-gradient solar ponds in nature is a strong indication that the successful exploitation of this phenomenon must account adequately for the influences of the local setting. Sun, weather and other general factors are treated elsewhere. This paper deals with water, salt, and soil. A general methodology for evaluating and, where feasible, adjusting the effects of these elements is under development. Eight essential solar pond characteristics have been identified, along with a variety of their dependencies upon properties of water, salt and soil. The comprehensive methodology, when fully developed, will include laboratory investigation in such diverse areas as brine physical chemistry, light transmission, water treatment, brine-soil interactions, sealants, and others. With the Salton Sea solar pond investigation as an example, some methods under development will be described.

Students' Attitudes toward Chemistry Lessons: The Interaction Effect between Grade Level and Gender

ERIC Educational Resources Information Center

Cheung, Derek

2009-01-01

The purpose of this quantitative study was to examine the interaction effect between grade level and gender with respect to students' attitudes toward chemistry lessons taught in secondary schools. The sample consisted of 954 chemistry students in grades Secondary 4-7 (approximately 16-19 years of age) in Hong Kong. Students' attitudes were…

Effect of Turbulent Fluctuations on Infrared Radiation from a Tactical Missile Plume

DTIC Science & Technology

1982-02-01

Reacting Flows ...... 21 Reacting Flow Calculations ..................................... 21 Turbulence- Chemistry Interaction...a two-equation, turbulence kinetic energy model. The code is capable of handling multi-species, multi-step chemistry . However, it does not calculate...that are expected to be important in turbulence- chemistry and turbulence-radiation interactions. The program calculates only two turbulence guantities

Observable Signatures of Wind-driven Chemistry with a Fully Consistent Three-dimensional Radiative Hydrodynamics Model of HD 209458b

NASA Astrophysics Data System (ADS)

Drummond, B.; Mayne, N. J.; Manners, J.; Carter, A. L.; Boutle, I. A.; Baraffe, I.; Hébrard, É.; Tremblin, P.; Sing, D. K.; Amundsen, D. S.; Acreman, D.

2018-03-01

We present a study of the effect of wind-driven advection on the chemical composition of hot-Jupiter atmospheres using a fully consistent 3D hydrodynamics, chemistry, and radiative transfer code, the Met Office Unified Model (UM). Chemical modeling of exoplanet atmospheres has primarily been restricted to 1D models that cannot account for 3D dynamical processes. In this work, we couple a chemical relaxation scheme to the UM to account for the chemical interconversion of methane and carbon monoxide. This is done consistently with the radiative transfer meaning that departures from chemical equilibrium are included in the heating rates (and emission) and hence complete the feedback between the dynamics, thermal structure, and chemical composition. In this Letter, we simulate the well studied atmosphere of HD 209458b. We find that the combined effect of horizontal and vertical advection leads to an increase in the methane abundance by several orders of magnitude, which is directly opposite to the trend found in previous works. Our results demonstrate the need to include 3D effects when considering the chemistry of hot-Jupiter atmospheres. We calculate transmission and emission spectra, as well as the emission phase curve, from our simulations. We conclude that gas-phase nonequilibrium chemistry is unlikely to explain the model–observation discrepancy in the 4.5 μm Spitzer/IRAC channel. However, we highlight other spectral regions, observable with the James Webb Space Telescope, where signatures of wind-driven chemistry are more prominant.

The Time-Dependent Chemistry of Cometary Debris in the Solar Corona

NASA Technical Reports Server (NTRS)

Pesnell, W. D.; Bryans, P.

2015-01-01

Recent improvements in solar observations have greatly progressed the study of sungrazing comets. They can now be imaged along the entirety of their perihelion passage through the solar atmosphere, revealing details of their composition and structure not measurable through previous observations in the less volatile region of the orbit further from the solar surface. Such comets are also unique probes of the solar atmosphere. The debris deposited by sungrazers is rapidly ionized and subsequently influenced by the ambient magnetic field. Measuring the spectral signature of the deposited material highlights the topology of the magnetic field and can reveal plasma parameters such as the electron temperature and density. Recovering these variables from the observable data requires a model of the interaction of the cometary species with the atmosphere through which they pass. The present paper offers such a model by considering the time-dependent chemistry of sublimated cometary species as they interact with the solar radiation field and coronal plasma. We expand on a previous simplified model by considering the fully time-dependent solutions of the emitting species' densities. To compare with observations, we consider a spherically symmetric expansion of the sublimated material into the corona and convert the time-dependent ion densities to radial profiles. Using emissivities from the CHIANTI database and plasma parameters derived from a magnetohydrodynamic simulation leads to a spatially dependent emission spectrum that can be directly compared with observations. We find our simulated spectra to be consistent with observation.

Time-dependent quantum chemistry of laser driven many-electron molecules

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nguyen-Dang, Thanh-Tung; Couture-Bienvenue, Étienne; Viau-Trudel, Jérémy

2014-12-28

A Time-Dependent Configuration Interaction approach using multiple Feshbach partitionings, corresponding to multiple ionization stages of a laser-driven molecule, has recently been proposed [T.-T. Nguyen-Dang and J. Viau-Trudel, J. Chem. Phys. 139, 244102 (2013)]. To complete this development toward a fully ab-initio method for the calculation of time-dependent electronic wavefunctions of an N-electron molecule, we describe how tools of multiconfiguration quantum chemistry such as the management of the configuration expansion space using Graphical Unitary Group Approach concepts can be profitably adapted to the new context, that of time-resolved electronic dynamics, as opposed to stationary electronic structure. The method is applied tomore » calculate the detailed, sub-cycle electronic dynamics of BeH{sub 2}, treated in a 3–21G bound-orbital basis augmented by a set of orthogonalized plane-waves representing continuum-type orbitals, including its ionization under an intense λ = 800 nm or λ = 80 nm continuous-wave laser field. The dynamics is strongly non-linear at the field-intensity considered (I ≃ 10{sup 15} W/cm{sup 2}), featuring important ionization of an inner-shell electron and strong post-ionization bound-electron dynamics.« less

DanceChemistry: Helping Students Visualize Chemistry Concepts through Dance Videos

ERIC Educational Resources Information Center

Tay, Gidget C.; Edwards, Kimberly D.

2015-01-01

A visual aid teaching tool, the DanceChemistry video series, has been developed to teach fundamental chemistry concepts through dance. These educational videos portray chemical interactions at the molecular level using dancers to represent chemical species. Students reported that the DanceChemistry videos helped them visualize chemistry ideas in a…

Interactive Ozone and Methane Chemistry in GISS-E2 Historical and Future Climate Simulations

NASA Technical Reports Server (NTRS)

Shindell, D. T.; Pechony, O.; Voulgarakis, A.; Faluvegi, G.; Nazarenko. L.; Lamarque, J.-F.; Bowman, K.; Milly, G.; Kovari, B.; Ruedy, R.;

Students' Attitudes toward School Chemistry: The Effect of Interaction between Gender and Grade Level

ERIC Educational Resources Information Center

Belge Can, Hatice

2012-01-01

The purpose of the study is to investigate the effect of interaction between gender and grade level on secondary school students' attitudes toward chemistry as a school subject. The sample is composed of 197 students across Grades 9 to 11. The Attitude Scale Toward Chemistry, developed by Geban & Ertepinar (1994), is used to collect data.…

Teacher-Student Interaction and Gifted Students' Attitudes toward Chemistry in Laboratory Classrooms in Singapore

ERIC Educational Resources Information Center

Lang, Quek Choon; Wong, Angela F. L.; Fraser, Barry J.

2005-01-01

This study investigated associations between teacher-student interaction and students' attitudes towards chemistry among 497 tenth grade students from three independent schools in Singapore. Analyses supported the reliability and validity of a 48-item version of the Questionnaire on Teacher Interaction (QTI). Statistically significant gender…

Photodissociation of quantum state-selected diatomic molecules yields new insight into ultracold chemistry

NASA Astrophysics Data System (ADS)

McDonald, Mickey; McGuyer, Bart H.; Lee, Chih-Hsi; Apfelbeck, Florian; Zelevinsky, Tanya

2016-05-01

When a molecule is subjected to a sufficiently energetic photon it can break apart into fragments through a process called ``photodissociation''. For over 70 years this simple chemical reaction has served as a vital experimental tool for acquiring information about molecular structure, since the character of the photodissociative transition can be inferred by measuring the 3D photofragment angular distribution (PAD). While theoretical understanding of this process has gradually evolved from classical considerations to a fully quantum approach, experiments to date have not yet revealed the full quantum nature of this process. In my talk I will describe recent experiments involving the photodissociation of ultracold, optical lattice-trapped, and fully quantum state-resolved 88Sr2 molecules. Optical absorption images of the PADs produced in these experiments reveal features which are inherently quantum mechanical in nature, such as matter-wave interference between output channels, and are sensitive to the quantum statistics of the molecular wavefunctions. The results of these experiments cannot be predicted using quasiclassical methods. Instead, we describe our results with a fully quantum mechanical model yielding new intuition about ultracold chemistry.

Simulation of tropospheric chemistry and aerosols with the climate model EC-Earth

NASA Astrophysics Data System (ADS)

van Noije, T. P. C.; Le Sager, P.; Segers, A. J.; van Velthoven, P. F. J.; Krol, M. C.; Hazeleger, W.; Williams, A. G.; Chambers, S. D.

2014-10-01

We have integrated the atmospheric chemistry and transport model TM5 into the global climate model EC-Earth version 2.4. We present an overview of the TM5 model and the two-way data exchange between TM5 and the IFS model from the European Centre for Medium-Range Weather Forecasts (ECMWF), the atmospheric general circulation model of EC-Earth. In this paper we evaluate the simulation of tropospheric chemistry and aerosols in a one-way coupled configuration. We have carried out a decadal simulation for present-day conditions and calculated chemical budgets and climatologies of tracer concentrations and aerosol optical depth. For comparison we have also performed offline simulations driven by meteorological fields from ECMWF's ERA-Interim reanalysis and output from the EC-Earth model itself. Compared to the offline simulations, the online-coupled system produces more efficient vertical mixing in the troposphere, which reflects an improvement of the treatment of cumulus convection. The chemistry in the EC-Earth simulations is affected by the fact that the current version of EC-Earth produces a cold bias with too dry air in large parts of the troposphere. Compared to the ERA-Interim driven simulation, the oxidizing capacity in EC-Earth is lower in the tropics and higher in the extratropics. The atmospheric lifetime of methane in EC-Earth is 9.4 years, which is 7% longer than the lifetime obtained with ERA-Interim but remains well within the range reported in the literature. We further evaluate the model by comparing the simulated climatologies of surface radon-222 and carbon monoxide, tropospheric and surface ozone, and aerosol optical depth against observational data. The work presented in this study is the first step in the development of EC-Earth into an Earth system model with fully interactive atmospheric chemistry and aerosols.

The GEM-Mars general circulation model for Mars: Description and evaluation

NASA Astrophysics Data System (ADS)

Neary, L.; Daerden, F.

2018-01-01

GEM-Mars is a gridpoint-based three-dimensional general circulation model (GCM) of the Mars atmosphere extending from the surface to approximately 150 km based on the GEM (Global Environmental Multiscale) model, part of the operational weather forecasting and data assimilation system for Canada. After the initial modification for Mars, the model has undergone considerable changes. GEM-Mars is now based on GEM 4.2.0 and many physical parameterizations have been added for Mars-specific atmospheric processes and surface-atmosphere exchange. The model simulates interactive carbon dioxide-, dust-, water- and atmospheric chemistry cycles. Dust and water ice clouds are radiatively active. Size distributed dust is lifted by saltation and dust devils. The model includes 16 chemical species (CO2, Argon, N2, O2, CO, H2O, CH4, O3, O(1D), O, H, H2, OH, HO2, H2O2 and O2(a1Δg)) and has fully interactive photochemistry (15 reactions) and gas-phase chemistry (31 reactions). GEM-Mars provides a good simulation of the water and ozone cycles. A variety of other passive tracers can be included for dedicated studies, such as the emission of methane. The model has both a hydrostatic and non-hydrostatic formulation, and together with a flexible grid definition provides a single platform for simulations on a variety of horizontal scales. The model code is fully parallelized using OMP and MPI. Model results are evaluated by comparison to a selection of observations from instruments on the surface and in orbit, relating to atmosphere and surface temperature and pressure, dust and ice content, polar ice mass, polar argon, and global water and ozone vertical columns. GEM-Mars will play an integral part in the analysis and interpretation of data that is received by the NOMAD spectrometer on the ESA-Roskosmos ExoMars Trace Gas Orbiter. The present paper provides an overview of the current status and capabilities of the GEM-Mars model and lays the foundations for more in-depth studies in support of the NOMAD mission.

Carbohydrates in Supramolecular Chemistry.

PubMed

Delbianco, Martina; Bharate, Priya; Varela-Aramburu, Silvia; Seeberger, Peter H

2016-02-24

Carbohydrates are involved in a variety of biological processes. The ability of sugars to form a large number of hydrogen bonds has made them important components for supramolecular chemistry. We discuss recent advances in the use of carbohydrates in supramolecular chemistry and reveal that carbohydrates are useful building blocks for the stabilization of complex architectures. Systems are presented according to the scaffold that supports the glyco-conjugate: organic macrocycles, dendrimers, nanomaterials, and polymers are considered. Glyco-conjugates can form host-guest complexes, and can self-assemble by using carbohydrate-carbohydrate interactions and other weak interactions such as π-π interactions. Finally, complex supramolecular architectures based on carbohydrate-protein interactions are discussed.

Self-Assembled Student Interactions in Undergraduate General Chemistry Clicker Classrooms

ERIC Educational Resources Information Center

MacArthur, James R.; Jones, Loretta

2013-01-01

Student interviews, focus groups, and classroom observations were used in an exploratory study of the nature of student interactions in a large (300+ students) general chemistry course taught with clickers. These data suggest that students are self-assembling their learning environment: choosing ways in which to interact with one another during…

Implementation of an online chemical mechanism within a global-regional atmospheric model: design and initial steps

NASA Astrophysics Data System (ADS)

Jorba, O.; Pérez, C.; Baldasano, J. M.

2009-04-01

Chemical processes in air quality modelling systems are usually treated independently from the meteorological models. This approach is computationally attractive since off-line chemical transport simulations only require a single meteorological dataset to produce many chemical simulations. However, this separation of chemistry and meteorology produces a loss of important information about atmospheric processes and does not allow for feedbacks between chemistry and meteorology. To take into account such processes current models are evolving to an online coupling of chemistry and meteorology to produce consistent chemical weather predictions. The Earth Sciences Department of the Barcelona Supercomputing Center (BSC) develops the NMMB/BSC-DUST (Pérez et al., 2008), an online dust model within the global-regional NCEP/NMMB numerical weather prediction model (Janjic and Black, 2007) under development at National Centers for Environmental Prediction (NCEP). Current implementation is based on the well established regional dust model and forecast system DREAM (Nickovic et al., 2001). The most relevant characteristics of NMMB/BSC-DUST are its on-line coupling of the dust scheme with the meteorological driver, the wide range of applications from meso to global scales, and the inclusion of dust radiative effects allowing feedbacks between aerosols and meteorology. In order to complement such development, BSC works also in the implementation of a fully coupled online chemical mechanism within NMMB/BSC-DUST. The final objective is to develop a fully chemical weather prediction system able to resolve gas-aerosol-meteorology interactions from global to local scales. In this contribution we will present the design of the chemistry coupling and the current progress of its implementation. Following the NCEP/NMMB approach, the chemistry part will be coupled through the Earth System Modeling Framework (ESMF) as a pluggable component. The chemical mechanism and chemistry solver is based on the Kinetic PreProcessor KPP (Sandu and Sander, 2006) package with the main purpose to maintain a wide flexibility when configuring the model. Such approach will allow using a simple general chemical mechanism for global applications or a more complex mechanism for regional to local applications at higher resolution. 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. Nickovic, S., Papadopoulos, A., Kakaliagou, O., and Kallos, G., 2001. Model for prediciton of desert dust cycle in the atmosphere. J. Geophys. Res., 106, 18113-18129. 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. 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.

Modelling two-way interactions between atmospheric pollution and weather using high-resolution GEM-MACH

NASA Astrophysics Data System (ADS)

Makar, Paul; Gong, Wanmin; Pabla, Balbir; Cheung, Philip; Milbrandt, Jason; Gravel, Sylvie; Moran, Michael; Gilbert, Samuel; Zhang, Junhua; Zheng, Qiong

2013-04-01

The Global Environmental Multiscale (GEM) model is the source of the Canadian government's operational numerical weather forecast guidance, and GEM-MACH is the Canadian operational air-quality forecast model. GEM-MACH comprises GEM and the 'Modelling Air-quality and Chemistry' module, a gas-phase, aqueous-phase and aerosol chemistry and microphysics subroutine package called from within GEM's physics module. The present operational GEM-MACH model is "on-line" (both chemistry and meteorology are part of the same modelling structure) but is not fully coupled (weather variables are provided as inputs to the chemistry, but the chemical variables are not used to modify the weather). In this work, we describe modifications made to GEM-MACH as part of the 2nd phase of the Air Quality Model Evaluation International Initiative, in order to bring the model to a fully coupled status and present the results of initial tests comparing uncoupled and coupled versions of the model to observations for a high-resolution forecasting system. Changes to GEM's cloud microphysics and radiative transfer packages were carried out to allow two-way coupling. The cloud microphysics package used here is the Milbrandt-Yau 2-moment (MY2) bulk microphysics scheme, which solves prognostic equations for the total droplet number concentration and the mass mixing ratios of six hydrometeor categories. Here, we have replaced the original cloud condensation nucleation parameterization of MY2 (empirically relating supersaturation and CCN number) with the aerosol activation scheme of Abdul-Razzak and Ghan (2002). The latter scheme makes use of the particle size and speciation distribution of GEM-MACH's chemistry code as well as meteorological inputs to predict the number of aerosol particles activated to form cloud droplets, which is then used in the MY2 microphysics. The radiative transfer routines of GEM assume a default constant concentration aerosol profile between the surface and 1500m, and a single set of optical properties for extinction, single scattering albedo, and asymmetry factor. Ozone in GEM is taken from a default 2D (latitude-height) monthly climatology. We have replaced the ozone below the model top with the ozone calculated from GEM-MACH's chemistry, and the default optical parameters associated with particulate matter have been replaced by those calculated with a Mie scattering algorithm. These changes were found to have a significant local impact on both weather and air-quality predictions for short-term test runs of 24 hours duration. In that particular case, the maximum number concentration of cloud droplets decreased by an order of magnitude, while the number of raindrops increased by an order of magnitude and changed in spatial distribution, but surface rainfall was found to decrease. The differences in meteorology had a profound effect on local pollutant plume concentrations at specific locations and times. We compare results over a longer time period, using two parallel forecast systems, one with feedbacks between meteorology and chemistry, one without. Both nest GEM-MACH from a North American domain (10 km horizontal grid spacing) to a 1535 x 1360 km, 2.5 km domain. These systems will be evaluated against monitoring networks within the high resolution domain.

Global Arrays

DOE Office of Scientific and Technical Information (OSTI.GOV)

Krishnamoorthy, Sriram; Daily, Jeffrey A.; Vishnu, Abhinav

2015-11-01

Global Arrays (GA) is a distributed-memory programming model that allows for shared-memory-style programming combined with one-sided communication, to create a set of tools that combine high performance with ease-of-use. GA exposes a relatively straightforward programming abstraction, while supporting fully-distributed data structures, locality of reference, and high-performance communication. GA was originally formulated in the early 1990’s to provide a communication layer for the Northwest Chemistry (NWChem) suite of chemistry modeling codes that was being developed concurrently.

Chemistry/Hematology Reporting Via the File Manager

PubMed Central

Tatarczuk, J. R.; Ginsburg, R. E.; Wu, A.; Schauble, M.

1981-01-01

A computerized reporting system was implemented to replace a simple manual cumulative laboratory chemistry report. Modification and expansion of the system was carried out with user participation, and the system now forms the nucleus for a complete automated laboratory system. It is linked to a master patient file which when fully developed will provide a suitable basis for a complete patient clinical information system. ANSI standard MUMPS was utilized and modules were developed and implemented in a serial fashion.

Seasonal variations in red pine (Pinus resinosa) and jack pine (Pinus banksiana) foliar physio-chemistry and their potential influence on stand-scale wildland fire behavior

Treesearch

Matt Jolly; John Hintz; Rodman L. Linn; Rachael C. Kropp; Elliot T. Conrad; Russell A. Parsons; Judith Winterkamp

2016-01-01

The 'Spring Dip' in conifer live foliar moisture content (LFMC) has been well documented but the actual drivers of these variations have not been fully investigated. Here we span this knowledge gap by measuring LFMC, foliar chemistry, foliar density and foliar flammability on new and old foliage for an entire year from both Pinus resinosa (red pine) and Pinus...

Impacts of Interactive Stratospheric Chemistry on Antarctic and Southern Ocean Climate Change in the Goddard Earth Observing System Version 5 (GEOS-5)

NASA Technical Reports Server (NTRS)

Li, Feng; Vikhliaev, Yury V.; Newman, Paul A.; Pawson, Steven; Perlwitz, Judith; Waugh, Darryn W.; Douglass, Anne R.

2016-01-01

Stratospheric ozone depletion plays a major role in driving climate change in the Southern Hemisphere. To date, many climate models prescribe the stratospheric ozone layer's evolution using monthly and zonally averaged ozone fields. However, the prescribed ozone underestimates Antarctic ozone depletion and lacks zonal asymmetries. In this study we investigate the impact of using interactive stratospheric chemistry instead of prescribed ozone on climate change simulations of the Antarctic and Southern Ocean. Two sets of 1960-2010 ensemble transient simulations are conducted with the coupled ocean version of the Goddard Earth Observing System Model, version 5: one with interactive stratospheric chemistry and the other with prescribed ozone derived from the same interactive simulations. The model's climatology is evaluated using observations and reanalysis. Comparison of the 1979-2010 climate trends between these two simulations reveals that interactive chemistry has important effects on climate change not only in the Antarctic stratosphere, troposphere, and surface, but also in the Southern Ocean and Antarctic sea ice. Interactive chemistry causes stronger Antarctic lower stratosphere cooling and circumpolar westerly acceleration during November-December-January. It enhances stratosphere-troposphere coupling and leads to significantly larger tropospheric and surface westerly changes. The significantly stronger surface wind stress trends cause larger increases of the Southern Ocean Meridional Overturning Circulation, leading to year-round stronger ocean warming near the surface and enhanced Antarctic sea ice decrease.

Online Chemistry Modules: Interaction and Effective Faculty Facilitation

ERIC Educational Resources Information Center

Slocum, Laura E.; Towns Marcy Hamby; Zielinski, Theresa Julia

2004-01-01

Computer supported collaborative learning, cooperative learning combined with electronic communication, physical chemistry online modules, use of discussion boards, its advantages and limitations are experimented and discussed. The most important finding is the example of effective online faculty facilitation and interaction.

Diffuse cloud chemistry. [in interstellar matter

NASA Technical Reports Server (NTRS)

Van Dishoeck, Ewine F.; Black, John H.

1988-01-01

The current status of models of diffuse interstellar clouds is reviewed. A detailed comparison of recent gas-phase steady-state models shows that both the physical conditions and the molecular abundances in diffuse clouds are still not fully understood. Alternative mechanisms are discussed and observational tests which may discriminate between the various models are suggested. Recent developments regarding the velocity structure of diffuse clouds are mentioned. Similarities and differences between the chemistries in diffuse clouds and those in translucent and high latitude clouds are pointed out.

Characteristic-based algorithms for flows in thermo-chemical nonequilibrium

NASA Technical Reports Server (NTRS)

Walters, Robert W.; Cinnella, Pasquale; Slack, David C.; Halt, David

1990-01-01

A generalized finite-rate chemistry algorithm with Steger-Warming, Van Leer, and Roe characteristic-based flux splittings is presented in three-dimensional generalized coordinates for the Navier-Stokes equations. Attention is placed on convergence to steady-state solutions with fully coupled chemistry. Time integration schemes including explicit m-stage Runge-Kutta, implicit approximate-factorization, relaxation and LU decomposition are investigated and compared in terms of residual reduction per unit of CPU time. Practical issues such as code vectorization and memory usage on modern supercomputers are discussed.

The development of flux-split algorithms for flows with non-equilibrium thermodynamics and chemical reactions

NASA Technical Reports Server (NTRS)

Grossman, B.; Cinella, P.

1988-01-01

A finite-volume method for the numerical computation of flows with nonequilibrium thermodynamics and chemistry is presented. A thermodynamic model is described which simplifies the coupling between the chemistry and thermodynamics and also results in the retention of the homogeneity property of the Euler equations (including all the species continuity and vibrational energy conservation equations). Flux-splitting procedures are developed for the fully coupled equations involving fluid dynamics, chemical production and thermodynamic relaxation processes. New forms of flux-vector split and flux-difference split algorithms are embodied in a fully coupled, implicit, large-block structure, including all the species conservation and energy production equations. Several numerical examples are presented, including high-temperature shock tube and nozzle flows. The methodology is compared to other existing techniques, including spectral and central-differenced procedures, and favorable comparisons are shown regarding accuracy, shock-capturing and convergence rates.

Three-dimensional analysis of flow-chemical interaction within a single square channel of a lean NO x trap catalyst.

PubMed

Fornarelli, Francesco; Dadduzio, Ruggiero; Torresi, Marco; Camporeale, Sergio Mario; Fortunato, Bernardo

2018-02-01

A fully 3D unsteady Computational Fluid Dynamics (CFD) approach coupled with heterogeneous reaction chemistry is presented in order to study the behavior of a single square channel as part of a Lean [Formula: see text] Traps. The reliability of the numerical tool has been validated against literature data considering only active BaO site. Even though the input/output performance of such catalyst has been well known, here the spatial distribution within a single channel is investigated in details. The square channel geometry influences the flow field and the catalyst performance being the flow velocity distribution on the cross section non homogeneous. The mutual interaction between the flow and the active catalyst walls influences the spatial distribution of the volumetric species. Low velocity regions near the square corners and transversal secondary flows are shown in several cross-sections along the streamwise direction at different instants. The results shed light on the three-dimensional characteristic of both the flow field and species distribution within a single square channel of the catalyst with respect to 0-1D approaches.

Probing Nucleobase Interactions and Predicting Mechanisms of Synthetic Interest Using Computational Chemistry, and Furthering the Development of BVI Education in Chemistry

ERIC Educational Resources Information Center

Harrison, Jason Gordon

2013-01-01

Quantum mechanical (QM) and molecular docking methods are used to probe systems of biological and synthetic interest. Probing interactions of nucleobases within proteins, and properly modeling said interactions toward novel nucleobase development, is extremely difficult, and of great utility in RNA interference (RNAi) therapeutics. The issues in…

Effects of different representations of transport in the new EMAC-SWIFT chemistry climate model

NASA Astrophysics Data System (ADS)

Scheffler, Janice; Langematz, Ulrike; Wohltmann, Ingo; Kreyling, Daniel; Rex, Markus

2017-04-01

It is well known that the representation of atmospheric ozone chemistry in weather and climate models is essential for a realistic simulation of the atmospheric state. Interactively coupled chemistry climate models (CCMs) provide a means to realistically simulate the interaction between atmospheric chemistry and dynamics. The calculation of chemistry in CCMs, however, is computationally expensive which renders the use of complex chemistry models not suitable for ensemble simulations or simulations with multiple climate change scenarios. In these simulations ozone is therefore usually prescribed as a climatological field or included by incorporating a fast linear ozone scheme into the model. While prescribed climatological ozone fields are often not aligned with the modelled dynamics, a linear ozone scheme may not be applicable for a wide range of climatological conditions. An alternative approach to represent atmospheric chemistry in climate models which can cope with non-linearities in ozone chemistry and is applicable to a wide range of climatic states is the Semi-empirical Weighted Iterative Fit Technique (SWIFT) that is driven by reanalysis data and has been validated against observational satellite data and runs of a full Chemistry and Transport Model. SWIFT has been implemented into the ECHAM/MESSy (EMAC) chemistry climate model that uses a modular approach to climate modelling where individual model components can be switched on and off. When using SWIFT in EMAC, there are several possibilities to represent the effect of transport inside the polar vortex: the semi-Lagrangian transport scheme of EMAC and a transport parameterisation that can be useful when using SWIFT in models not having transport of their own. Here, we present results of equivalent simulations with different handling of transport, compare with EMAC simulations with full interactive chemistry and evaluate the results with observations.

Assessment of the reduction methods used to develop chemical schemes: building of a new chemical scheme for VOC oxidation suited to three-dimensional multiscale HOx-NOx-VOC chemistry simulations

NASA Astrophysics Data System (ADS)

Szopa, S.; Aumont, B.; Madronich, S.

2005-09-01

The objective of this work was to develop and assess an automatic procedure to generate reduced chemical schemes for the atmospheric photooxidation of volatile organic carbon (VOC) compounds. The procedure is based on (i) the development of a tool for writing the fully explicit schemes for VOC oxidation (see companion paper Aumont et al., 2005), (ii) the application of several commonly used reduction methods to the fully explicit scheme, and (iii) the assessment of resulting errors based on direct comparison between the reduced and full schemes.

The reference scheme included seventy emitted VOCs chosen to be representative of both anthropogenic and biogenic emissions, and their atmospheric degradation chemistry required more than two million reactions among 350000 species. Three methods were applied to reduce the size of the reference chemical scheme: (i) use of operators, based on the redundancy of the reaction sequences involved in the VOC oxidation, (ii) grouping of primary species having similar reactivities into surrogate species and (iii) grouping of some secondary products into surrogate species. The number of species in the final reduced scheme is 147, this being small enough for practical inclusion in current three-dimensional models. Comparisons between the fully explicit and reduced schemes, carried out with a box model for several typical tropospheric conditions, showed that the reduced chemical scheme accurately predicts ozone concentrations and some other aspects of oxidant chemistry for both polluted and clean tropospheric conditions.

Designing drugs on the internet? Free web tools and services supporting medicinal chemistry.

PubMed

Ertl, Peter; Jelfs, Stephen

2007-01-01

The drug discovery process is supported by a multitude of freely available tools on the Internet. This paper summarizes some of the databases and tools that are of particular interest to medicinal chemistry. These include numerous data collections that provide access to valuable chemical data resources, allowing complex queries of compound structures, associated physicochemical properties and biological activities to be performed and, in many cases, providing links to commercial chemical suppliers. Further applications are available for searching protein-ligand complexes and identifying important binding interactions that occur. This is particularly useful for understanding the molecular recognition of ligands in the lead optimization process. The Internet also provides access to databases detailing metabolic pathways and transformations which can provide insight into disease mechanism, identify new targets entities or the potential off-target effects of a drug candidate. Furthermore, sophisticated online cheminformatics tools are available for processing chemical structures, predicting properties, and generating 2D or 3D structure representations--often required prior to more advanced analyses. The Internet provides a wealth of valuable resources that, if fully exploited, can greatly benefit the drug discovery community. In this paper, we provide an overview of some of the more important of these and, in particular, the freely accessible resources that are currently available.

Evanescent wave cavity ring-down spectroscopy (EW-CRDS) as a probe of macromolecule adsorption kinetics at functionalized interfaces.

PubMed

O'Connell, Michael A; de Cuendias, Anne; Gayet, Florence; Shirley, Ian M; Mackenzie, Stuart R; Haddleton, David M; Unwin, Patrick R

2012-05-01

Evanescent wave cavity ring-down spectroscopy (EW-CRDS) has been employed to study the interfacial adsorption kinetics of coumarin-tagged macromolecules onto a range of functionalized planar surfaces. Such studies are valuable in designing polymers for complex systems where the degree of interaction between the polymer and surface needs to be tailored. Three tagged synthetic polymers with different functionalities are examined: poly(acrylic acid) (PAA), poly(3-sulfopropyl methacrylate, potassium salt) (PSPMA), and a mannose-modified glycopolymer. Adsorption transients at the silica/water interface are found to be characteristic for each polymer, and kinetics are deduced from the initial rates. The chemistry of the adsorption interfaces has been varied by, first, manipulation of silica surface chemistry via the bulk pH, followed by surfaces modified by poly(L-glutamic acid) (PGA) and cellulose, giving five chemically different surfaces. Complementary atomic force microscopy (AFM) imaging has been used for additional surface characterization of adsorbed layers and functionalized interfaces to allow adsorption rates to be interpreted more fully. Adsorption rates for PSPMA and the glycopolymer are seen to be highly surface sensitive, with significantly higher rates on cellulose-modified surfaces, whereas PAA shows a much smaller rate dependence on the nature of the adsorption surface.

Reacting Flow in the Entrance to a Channel with Surface and Gas-Phase Kinetics

NASA Astrophysics Data System (ADS)

Mikolaitis, David; Griffen, Patrick

2006-11-01

In many catalytic reactors the conversion process is most intense at the very beginning of the channel where the flow is not yet fully developed; hence there will be important interactions between the developing flow field and reaction. To study this problem we have written an object-oriented code for the analysis of reacting flow in the entrance of a channel where both surface reaction and gas-phase reaction are modeled with detailed kinetics. Fluid mechanical momentum and energy equations are modeled by parabolic ``boundary layer''-type equations where streamwise gradient terms are small and the pressure is constant in the transverse direction. Transport properties are modeled with mixture-averaging and the chemical kinetic sources terms are evaluated using Cantera. Numerical integration is done with Matlab using the function pdepe. Calculations were completed using mixtures of methane and air flowing through a channel with platinum walls held at a fixed temperature. GRI-Mech 3.0 was used to describe the gas-phase chemistry and Deutchmann's methane-air-platinum model was used for the surface chemistry. Ignition in the gas phase is predicted for high enough wall temperatures. A hot spot forms away from the walls just before ignition that is fed by radicals produced at the surface.

Performance and Mechanism of Uranium Adsorption from Seawater to Poly(dopamine)-Inspired Sorbents.

PubMed

Wu, Fengcheng; Pu, Ning; Ye, Gang; Sun, Taoxiang; Wang, Zhe; Song, Yang; Wang, Wenqing; Huo, Xiaomei; Lu, Yuexiang; Chen, Jing

2017-04-18

Developing facile and robust technologies for effective enrichment of uranium from seawater is of great significance for resource sustainability and environmental safety. By exploiting mussel-inspired polydopamine (PDA) chemistry, diverse types of PDA-functionalized sorbents including magnetic nanoparticle (MNP), ordered mesoporous carbon (OMC), and glass fiber carpet (GFC) were synthesized. The PDA functional layers with abundant catechol and amine/imine groups provided an excellent platform for binding to uranium. Due to the distinctive structure of PDA, the sorbents exhibited multistage kinetics which was simultaneously controlled by chemisorption and intralayer diffusion. Applying the diverse PDA-modified sorbents for enrichment of low concentration (parts per billion) uranium in laboratory-prepared solutions and unpurified seawater was fully evaluated under different scenarios: that is, by batch adsorption for MNP and OMC and by selective filtration for GFC. Moreover, high-resolution X-ray photoelectron spectroscopic and extended X-ray absorption fine structure studies were performed for probing the underlying coordination mechanism between PDA and U(VI). The catechol hydroxyls of PDA were identified as the main bidentate ligands to coordinate U(VI) at the equatorial plane. This study assessed the potential of versatile PDA chemistry for development of efficient uranium sorbents and provided new insights into the interaction mechanism between PDA and uranium.

Translational Chemistry Meets Gluten-Related Disorders.

PubMed

Lammers, Karen M; Herrera, Maria G; Dodero, Veronica I

2018-03-01

Gluten-related disorders are a complex group of diseases that involve the activation of the immune system triggered by the ingestion of gluten. Among these, celiac disease, with a prevalence of 1 %, is the most investigated, but recently, a new pathology, named nonceliac gluten sensitivity, was reported with a general prevalence of 7 %. Finally, there other less-prevalent gluten-related diseases such as wheat allergy, gluten ataxia, and dermatitis herpetiformis (with an overall prevalence of less than 0.1 %). As mentioned, the common molecular trigger is gluten, a complex mixture of storage proteins present in wheat, barley, and a variety of oats that are not fully degraded by humans. The most-studied protein related to disease is gliadin, present in wheat, which possesses in its sequence many pathological fragments. Despite a lot of effort to treat these disorders, the only effective method is a long-life gluten-free diet. This Review summarizes the actual knowledge of gluten-related disorders from a translational chemistry point of view. We discuss what is currently known from the literature about the interaction of gluten with the gut and the critical host responses it evokes and, finally, connect them to our current and novel molecular understanding of the supramolecular organization of gliadin and the 33-mer gliadin peptide fragment under physiological conditions.

Final Report - Low Temperature Combustion Chemistry And Fuel Component Interactions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wooldridge, Margaret

Recent research into combustion chemistry has shown that reactions at “low temperatures” (700 – 1100 K) have a dramatic influence on ignition and combustion of fuels in virtually every practical combustion system. A powerful class of laboratory-scale experimental facilities that can focus on fuel chemistry in this temperature range is the rapid compression facility (RCF), which has proven to be a versatile tool to examine the details of fuel chemistry in this important regime. An RCF was used in this project to advance our understanding of low temperature chemistry of important fuel compounds. We show how factors including fuel molecularmore » structure, the presence of unsaturated C=C bonds, and the presence of alkyl ester groups influence fuel auto-ignition and produce variable amounts of negative temperature coefficient behavior of fuel ignition. We report new discoveries of synergistic ignition interactions between alkane and alcohol fuels, with both experimental and kinetic modeling studies of these complex interactions. The results of this project quantify the effects of molecular structure on combustion chemistry including carbon bond saturation, through low temperature experimental studies of esters, alkanes, alkenes, and alcohols.« less

Atmospheric chemistry: Description of the area of performance and a working plan

NASA Astrophysics Data System (ADS)

Kirchhoff, Volker W. J. H.

1986-11-01

INPE's program in Atmospheric Chemistry Research is described. Research in this area is concerned with atmospheric gases and their chemical reactions, production and loss rates, and their interactions with the biosphere. Atmospheric chemistry includes concepts in Physics, Chemistry, Meteorology, and Biology, which gives it a strong interdisciplinary character. The interaction of some of the atmospheric gases with the biosphere, such as ozone, is very strong and direct. Studying atmospheric chemistry is, therefore, of direct interest to man and the quality of life. Details are described to define the objectives of study, in particular those of our research program at INPE. A working plan is proposed in order to reach the defined goals. Owing to the large anthropogenic interference in the balance of the natural atmosphere it is anticipated that a better understanding of Atmospheric Chemistry will be the great scientific challenge of the next decade.

Investigating Intermolecular Interactions via Scanning Tunneling Microscopy: An Experiment for the Physical Chemistry Laboratory

ERIC Educational Resources Information Center

Pullman, David; Peterson, Karen I.

2004-01-01

A scanning tunneling microscope (STM) project designed as a module for the undergraduate physical chemistry laboratory is described. The effects of van der Waals interactions on the condensed-phase structure are examined by the analysis of the pattern of the monolayer structures.

From steroids to aqueous supramolecular chemistry: an autobiographical career review.

PubMed

Gibb, Bruce C

2016-01-01

The focus of my group's research is aqueous supramolecular chemistry; we try to understand how chemical entities interact with water and consequently how they interact with each other. This personal history recounts my career experiences that led to his involvement with this fascinating area of science.

Effect of gaseous ammonia on nicotine sorption

DOE Office of Scientific and Technical Information (OSTI.GOV)

Webb, A.M.; Singer, B.C.; Nazaroff, W.W.

2002-06-01

Nicotine is a major constituent of environmental tobacco smoke. Sorptive interactions of nicotine with indoor surfaces can substantially alter indoor concentrations. The phenomenon is poorly understood, including whether sorption is fully reversible or partially irreversible. They hypothesize that acid-base chemistry on indoor surfaces might contribute to the apparent irreversibility of nicotine sorption under some circumstances. Specifically, they suggest that nicotine may become protonated on surfaces, markedly reducing its vapor pressure. If so, subsequent exposure of the surface to gaseous ammonia, a common base, could raise the surface pH, causing deprotonation and desorption of nicotine from surfaces. A series of experimentsmore » was conducted to explore the effect of ammonia on nicotine sorption to and reemission from surfaces. The results indicate that, under some conditions, exposure to gaseous ammonia can substantially increase the rate of desorption of previously sorbed nicotine from common indoor surface materials.« less

Holographic free-electron light source

PubMed Central

Li, Guanhai; Clarke, Brendan P.; So, Jin-Kyu; MacDonald, Kevin F.; Zheludev, Nikolay I.

2016-01-01

Recent advances in the physics and technology of light generation via free-electron proximity and impact interactions with nanostructures (gratings, photonic crystals, nano-undulators, metamaterials and antenna arrays) have enabled the development of nanoscale-resolution techniques for such applications as mapping plasmons, studying nanoparticle structural transformations and characterizing luminescent materials (including time-resolved measurements). Here, we introduce a universal approach allowing generation of light with prescribed wavelength, direction, divergence and topological charge via point-excitation of holographic plasmonic metasurfaces. It is illustrated using medium-energy free-electron injection to generate highly-directional visible to near-infrared light beams, at selected wavelengths in prescribed azimuthal and polar directions, with brightness two orders of magnitude higher than that from an unstructured surface, and vortex beams with topological charge up to ten. Such emitters, with micron-scale dimensions and the freedom to fully control radiation parameters, offer novel applications in nano-spectroscopy, nano-chemistry and sensing. PMID:27910853

Recent Advances in Archaeological Chemistry: A Summary of the Three Major Papers Presented as an Introduction to the Archeological Chemistry Symposium, Anaheim, California

NASA Astrophysics Data System (ADS)

Chen, Wen; Orna, Mary Virginia; O. S., U.

1996-06-01

Modern archaeology is fully supported by advances in science and technology. With the development of chemical and biochemical analyses, the task of the archaeological chemist has become more complex than ever over the past decade. In the symposium on archaeological chemistry held at the American Chemical Society National Meeting in Anaheim, California, from April 2-6, 1995, three noted scientists who have made seminal contributions in their respective fields presented an accompanying pedagogical symposium to provide introductory information on how modern chemistry and biochemistry have revolutionized modern archaeological studies at a molecular level. These three scientists and their presentations were: Stanley Ambrose, "Advances in Stable Isotope Analysis in Dietary Reconstruction"; Svante Pääbo, "Ancient DNA as a Means to Study the History of Humans and Extinct Creatures"; and Robert Hedges, "Radiocarbon Dating of Archaeological Bone by Accelerator Mass Spectrometry.

Micro-total envelope system with silicon nanowire separator for safe carcinogenic chemistry.

PubMed

Singh, Ajay K; Ko, Dong-Hyeon; Vishwakarma, Niraj K; Jang, Seungwook; Min, Kyoung-Ik; Kim, Dong-Pyo

2016-02-26

Exploration and expansion of the chemistries involving toxic or carcinogenic reagents are severely limited by the health hazards their presence poses. Here, we present a micro-total envelope system (μ-TES) and an automated total process for the generation of the carcinogenic reagent, its purification and its utilization for a desired synthesis that is totally enveloped from being exposed to the carcinogen. A unique microseparator is developed on the basis of SiNWs structure to replace the usual exposure-prone distillation in separating the generated reagent. Chloromethyl methyl ether chemistry is explored as a carcinogenic model in demonstrating the efficiency of the μ-TES that is fully automated so that feeding the ingredients for the generation is all it takes to produce the desired product. Syntheses taking days can be accomplished safely in minutes with excellent yields, which bodes well for elevating the carcinogenic chemistry to new unexplored dimensions.

PhET Interactive Simulations: Transformative Tools for Teaching Chemistry

ERIC Educational Resources Information Center

Moore, Emily B.; Chamberlain, Julia M.; Parson, Robert; Perkins, Katherine K.

2014-01-01

Developing fluency across symbolic-, macroscopic-, and particulate-level representations is central to learning chemistry. Within the chemistry education community, animations and simulations that support multi-representational fluency are considered critical. With advances in the accessibility and sophistication of technology,…

A Collaborative, Wiki-Based Organic Chemistry Project Incorporating Free Chemistry Software on the Web

ERIC Educational Resources Information Center

Evans, Michael J.; Moore, Jeffrey S.

2011-01-01

In recent years, postsecondary instructors have recognized the potential of wikis to transform the way students learn in a collaborative environment. However, few instructors have embraced in-depth student use of chemistry software for the creation of interactive chemistry content on the Web. Using currently available software, students are able…

Dichloro-Cycloazatriphosphane: The Missing Link between N2 P2 and P4 Ring Systems in the Systematic Development of NP Chemistry.

PubMed

Bresien, Jonas; Hinz, Alexander; Schulz, Axel; Suhrbier, Tim; Thomas, Max; Villinger, Alexander

2017-10-20

A dichloro-cycloazatriphosphane that incorporates a cyclic NP 3 backbone could be synthesized using knowledge gained from the chemistry of N 2 P 2 and P 4 ring systems. It fills the gap between the congeneric compounds [ClP(μ-NR)] 2 and [ClP(μ-PR)] 2 (R=sterically demanding substituent), and thus contributes to the systematic development of nitrogen-phosphorus chemistry in general. The title compound was studied with respect to its formation via a labile aminodiphosphene, which readily underwent different rearrangement reactions depending on the solvent. All compounds were fully characterized by experimental and computational methods. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Perturbational treatment of spin-orbit coupling for generally applicable high-level multi-reference methods

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mai, Sebastian; Marquetand, Philipp; González, Leticia

2014-08-21

An efficient perturbational treatment of spin-orbit coupling within the framework of high-level multi-reference techniques has been implemented in the most recent version of the COLUMBUS quantum chemistry package, extending the existing fully variational two-component (2c) multi-reference configuration interaction singles and doubles (MRCISD) method. The proposed scheme follows related implementations of quasi-degenerate perturbation theory (QDPT) model space techniques. Our model space is built either from uncontracted, large-scale scalar relativistic MRCISD wavefunctions or based on the scalar-relativistic solutions of the linear-response-theory-based multi-configurational averaged quadratic coupled cluster method (LRT-MRAQCC). The latter approach allows for a consistent, approximatively size-consistent and size-extensive treatment of spin-orbitmore » coupling. The approach is described in detail and compared to a number of related techniques. The inherent accuracy of the QDPT approach is validated by comparing cuts of the potential energy surfaces of acrolein and its S, Se, and Te analoga with the corresponding data obtained from matching fully variational spin-orbit MRCISD calculations. The conceptual availability of approximate analytic gradients with respect to geometrical displacements is an attractive feature of the 2c-QDPT-MRCISD and 2c-QDPT-LRT-MRAQCC methods for structure optimization and ab inito molecular dynamics simulations.« less

REACTION PRODUCTS FROM THE CHLORINATION OF SEAWATER

EPA Science Inventory

Chemical treatment of natural waters, in particular the use of chlorine as a biocide, modifies the chemistry of these waters in ways that are not fully understood. The research described in this report examined both inorganic and organic reaction products from the chlorination of...

Using Low-Tech Interactions in the Chemistry Classroom to Engage Students in Active Learning

ERIC Educational Resources Information Center

Shaver, Michael P.

2010-01-01

Two complementary techniques to gauge student understanding and inspire interactive learning in the chemistry classroom are presented. Specifically, this article explores the use of student responses with their thumbs as an alternative to electronic-response systems and complementing these experiences with longer, task-based questions in an…

Effect of the Level of Inquiry on Student Interactions in Chemistry Laboratories

ERIC Educational Resources Information Center

Xu, Haozhi; Talanquer, Vicente

2013-01-01

The central goal of our exploratory study was to investigate differences in college chemistry students' interactions during lab experiments with different levels of inquiry. This analysis was approached from three major analytic dimensions: (i) functional analysis; (ii) cognitive processing; and (iii) social processing. According to our results,…

Incorporating Service-Learning, Technology, and Research Supportive Teaching Techniques into the University Chemistry Classroom

ERIC Educational Resources Information Center

Saitta, E. K. H.; Bowdon, M. A.; Geiger, C. L.

2011-01-01

Technology was integrated into service-learning activities to create an interactive teaching method for undergraduate students at a large research institution. Chemistry students at the University of Central Florida partnered with high school students at Crooms Academy of Information Technology in interactive service learning projects. The…

Are Noncovalent Interactions an Achilles Heel in Chemistry Education? A Comparison of Instructional Approaches

ERIC Educational Resources Information Center

Williams, Leah C.; Underwood, Sonia M.; Klymkowsky, Michael W.; Cooper, Melanie M.

2015-01-01

Intermolecular forces (IMFs), or more broadly, noncovalent interactions either within or between molecules, are central to an understanding of a wide range of chemical and biological phenomena. In this study, we present a multiyear, multi-institutional, longitudinal comparison of how students enrolled in traditional general chemistry courses and…

Visualization and Interactivity in the Teaching of Chemistry to Science and Non-Science Students

ERIC Educational Resources Information Center

Venkataraman, Bhawani

2009-01-01

A series of interactive, instructional units have been developed that integrate computational molecular modelling and visualization to teach fundamental chemistry concepts and the relationship between the molecular and macro-scales. The units span the scale from atoms, small molecules to macromolecular systems, and introduce many of the concepts…

Strategies to Engage Students' Production of Electron Configurations in a Prototypical Chemistry Classroom Community

ERIC Educational Resources Information Center

Grueber, David J.

2012-01-01

This study investigated associations between teacher-student interaction and students' persistence to complete written electron configurations in a high school chemistry classroom. Analyses of the interactions were guided with an Expectancy-Value framework to identify the discourse strategies used by the teacher to build engagement in a classroom…

Analysis of Verbal Interactions during an Extended, Open-Inquiry General Chemistry Laboratory Investigation

ERIC Educational Resources Information Center

Krystyniak, Rebecca A.; Heikkinen, Henry W.

2007-01-01

This study explores effects of participation by second-semester college general chemistry students in an extended, open-inquiry laboratory investigation. Verbal interactions among a student lab team and with their instructor over three open-inquiry laboratory sessions and two non-inquiry sessions were recorded, transcribed, and analyzed. Coding…

Incorporating Service-Learning, Technology, and Research Supportive Teaching Techniques into the University Chemistry Classroom

NASA Astrophysics Data System (ADS)

Saitta, E. K. H.; Bowdon, M. A.; Geiger, C. L.

2011-12-01

Technology was integrated into service-learning activities to create an interactive teaching method for undergraduate students at a large research institution. Chemistry students at the University of Central Florida partnered with high school students at Crooms Academy of Information Technology in interactive service learning projects. The projects allowed UCF students to teach newly acquired content knowledge and build upon course lecture and lab exercises. Activities utilized the web-conferencing tool Adobe Connect Pro to enable interaction with high school students, many of whom have limited access to supplemental educational opportunities due to low socioeconomic status. Seventy chemistry I students created lessons to clarify high school students' misconceptions through the use of refutational texts. In addition, 21 UCF students enrolled in the chemistry II laboratory course acted as virtual lab partners with Crooms students in an interactive guided inquiry experiment focused on chemical kinetics. An overview of project's design, implementation, and assessments are detailed in the case study and serve as a model for future community partnerships. Emerging technologies are emphasized as well as a suggested set of best practices for future projects.

Quantum theory and chemistry: Two propositions

NASA Technical Reports Server (NTRS)

Aronowitz, S.

1980-01-01

Two propositions concerning quantum chemistry are proposed. First, it is proposed that the nonrelativistic Schroedinger equation, where the Hamiltonian operator is associated with an assemblage of nuclei and electrons, can never be arranged to yield specific molecules in the chemists' sense. It is argued that this result is a necessary condition if the Schroedinger has relevancy to chemistry. Second, once a system is in a particular state with regard to interactions among its components (the assemblage of nuclei and electrons), it cannot spontaneously eliminate any of those interactions. This leads to a subtle form of irreversibility.

Supramolecular chemistry-general principles and selected examples from anion recognition and metallosupramolecular chemistry.

PubMed

Albrecht, Markus

2007-12-01

This review gives an introduction into supramolecular chemistry describing in the first part general principles, focusing on terms like noncovalent interaction, molecular recognition, self-assembly, and supramolecular function. In the second part those will be illustrated by simple examples from our laboratories. Supramolecular chemistry is the science that bridges the gap between the world of molecules and nanotechnology. In supramolecular chemistry noncovalent interactions occur between molecular building blocks, which by molecular recognition and self-assembly form (functional) supramolecular entities. It is also termed the "chemistry of the noncovalent bond." Molecular recognition is based on geometrical complementarity based on the "key-and-lock" principle with nonshape-dependent effects, e.g., solvatization, being also highly influential. Self-assembly leads to the formation of well-defined aggregates. Hereby the overall structure of the target ensemble is controlled by the symmetry features of the certain building blocks. Finally, the aggregates can possess special properties or supramolecular functions, which are only found in the ensemble but not in the participating molecules. This review gives an introduction on supramolecular chemistry and illustrates the fundamental principles by recent examples from our group.

Let's Face(book) It: Analyzing Interactions in Social Network Groups for Chemistry Learning

ERIC Educational Resources Information Center

Rap, Shelley; Blonder, Ron

2016-01-01

We examined how social network (SN) groups contribute to the learning of chemistry. The main goal was to determine whether chemistry learning could occur in the group discourse. The emphasis was on groups of students in the 11th and 12th grades who learn chemistry in preparation for their final external examination. A total of 1118 discourse…

Representing Chemistry: How Instructional Use of Symbolic, Microscopic, and Macroscopic Mode Influences Student Conceptual Understanding in Chemistry

ERIC Educational Resources Information Center

Wood, Lorelei

2013-01-01

Chemistry as a subject is difficult to learn and understand, due in part to the specific language used by practitioners in their professional and scientific communications. The language and ways of representing chemical interactions have been grouped into three modes of representation used by chemistry instructors, and ultimately by students in…

GROUNDWATER MASS TRANSPORT AND EQUILIBRIUM CHEMISTRY MODEL FOR MULTICOMPONENT SYSTEMS

EPA Science Inventory

A mass transport model, TRANQL, for a multicomponent solution system has been developed. The equilibrium interaction chemistry is posed independently of the mass transport equations which leads to a set of algebraic equations for the chemistry coupled to a set of differential equ...

Groundwater Discharges to Rivers in the Western Canadian Oil Sands Region

NASA Astrophysics Data System (ADS)

Ellis, J.; Jasechko, S.

2016-12-01

Groundwater discharges into rivers impacts the movement and fate of nutrients and contaminants in the environment. Understanding groundwater-surface water interactions is especially important in the western Canadian oil sands, where groundwater contamination risks are elevated and baseline water chemistry data is lacking, leading to substantial uncertainties about anthropogenic influences on local river quality. High salinity groundwater springs sourced from deep aquifers, comprised of Pleistocene-aged glacial meltwater, are known to discharge into many rivers in the oil sands. Understanding connections between deep aquifers and surficial waterways is important in order to determine natural inputs into these rivers and to assess the potential for injected wastewater or oil extraction fluids to enter surface waters. While these springs have been identified, their spatial distribution along rivers has not been fully characterized. Here we present river chemistry data collected along a number of major river corridors in the Canadian oil sands region. We show that saline groundwater springs vary spatially along the course of these rivers and tend to be concentrated where the rivers incise Devonian- or Cretaceous-aged aquifers along an evaporite dissolution front. Our results suggest that water sourced from Devonian aquifers may travel through bitumen-bearing Cretaceous units and discharge into local rivers, implying a strong groundwater-surface water connection in specialized locations. These findings indicate that oil sands process-affected waters that are injected at depth have the potential to move through these aquifers and reach the rivers at the surface at some time in the future. Groundwater-surface water interactions remain key to understanding the risks oil sands activities pose to aquatic ecosystems and downstream communities.

Supramolecular chemistry: from molecular information towards self-organization and complex matter

NASA Astrophysics Data System (ADS)

Lehn, Jean-Marie

2004-03-01

Molecular chemistry has developed a wide range of very powerful procedures for constructing ever more sophisticated molecules from atoms linked by covalent bonds. Beyond molecular chemistry lies supramolecular chemistry, which aims at developing highly complex chemical systems from components interacting via non-covalent intermolecular forces. By the appropriate manipulation of these interactions, supramolecular chemistry became progressively the chemistry of molecular information, involving the storage of information at the molecular level, in the structural features, and its retrieval, transfer, and processing at the supramolecular level, through molecular recognition processes operating via specific interactional algorithms. This has paved the way towards apprehending chemistry also as an information science. Numerous receptors capable of recognizing, i.e. selectively binding, specific substrates have been developed, based on the molecular information stored in the interacting species. Suitably functionalized receptors may perform supramolecular catalysis and selective transport processes. In combination with polymolecular organization, recognition opens ways towards the design of molecular and supramolecular devices based on functional (photoactive, electroactive, ionoactive, etc) components. A step beyond preorganization consists in the design of systems undergoing self-organization, i.e. systems capable of spontaneously generating well-defined supramolecular architectures by self-assembly from their components. Self-organization processes, directed by the molecular information stored in the components and read out at the supramolecular level through specific interactions, represent the operation of programmed chemical systems. They have been implemented for the generation of a variety of discrete functional architectures of either organic or inorganic nature. Self-organization processes also give access to advanced supramolecular materials, such as supramolecular polymers and liquid crystals, and provide an original approach to nanoscience and nanotechnology. In particular, the spontaneous but controlled generation of well-defined, functional supramolecular architectures of nanometric size through self-organization represents a means of performing programmed engineering and processing of nanomaterials. Supramolecular chemistry is intrinsically a dynamic chemistry, in view of the lability of the interactions connecting the molecular components of a supramolecular entity and the resulting ability of supramolecular species to exchange their constituents. The same holds for molecular chemistry when a molecular entity contains covalent bonds that may form and break reversibly, so as to make possible a continuous change in constitution and structure by reorganization and exchange of building blocks. This behaviour defines a constitutional dynamic chemistry that allows self-organization by selection as well as by design at both the molecular and supramolecular levels. Whereas self-organization by design strives to achieve full control over the output molecular or supramolecular entity by explicit programming, self-organization by selection operates on dynamic constitutional diversity in response to either internal or external factors to achieve adaptation in a Darwinistic fashion. The merging of the features, information and programmability, dynamics and reversibility, constitution and structural diversity, points towards the emergence of adaptative and evolutionary chemistry. Together with the corresponding fields of physics and biology, it constitutes a science of informed matter, of organized, adaptative complex matter. This article was originally published in 2003 by the Israel Academy of Sciences and Humanities in the framework of its Albert Einstein Memorial Lectures series. Reprinted by permission of the Israel Academy of Sciences and Humanities.

On Teaching Thermodynamics

ERIC Educational Resources Information Center

Debbasch, F.

2011-01-01

The logical structure of classical thermodynamics is presented in a modern, geometrical manner. The first and second law receive clear, operatively oriented statements and the Gibbs free energy extremum principle is fully discussed. Applications relevant to chemistry, such as phase transitions, dilute solutions theory and, in particular, the law…

Numerical study of hydrogen-air supersonic combustion by using elliptic and parabolized equations

NASA Technical Reports Server (NTRS)

Chitsomboon, T.; Tiwari, S. N.

1986-01-01

The two-dimensional Navier-Stokes and species continuity equations are used to investigate supersonic chemically reacting flow problems which are related to scramjet-engine configurations. A global two-step finite-rate chemistry model is employed to represent the hydrogen-air combustion in the flow. An algebraic turbulent model is adopted for turbulent flow calculations. The explicit unsplit MacCormack finite-difference algorithm is used to develop a computer program suitable for a vector processing computer. The computer program developed is then used to integrate the system of the governing equations in time until convergence is attained. The chemistry source terms in the species continuity equations are evaluated implicitly to alleviate stiffness associated with fast chemical reactions. The problems solved by the elliptic code are re-investigated by using a set of two-dimensional parabolized Navier-Stokes and species equations. A linearized fully-coupled fully-implicit finite difference algorithm is used to develop a second computer code which solves the governing equations by marching in spce rather than time, resulting in a considerable saving in computer resources. Results obtained by using the parabolized formulation are compared with the results obtained by using the fully-elliptic equations. The comparisons indicate fairly good agreement of the results of the two formulations.

Evaluating the Quality of Interaction in Asynchronous Discussion Forums in Fully Online Courses

ERIC Educational Resources Information Center

Nandi, Dip; Hamilton, Margaret; Harland, James

2012-01-01

Fully online courses are becoming progressively more popular because of their "anytime anywhere" learning flexibility. One of the ways students interact with each other and with the instructors within fully online learning environments is via asynchronous discussion forums. However, student engagement in online discussion forums does not…

Increasing Interactivity and Authenticity of Chemistry Instruction through Data Acquisition Systems and Other Technologies

ERIC Educational Resources Information Center

Milner-Bolotin, Marina

2012-01-01

Interactivity and inquiry-based learning science are effective ways of helping students overcome their perception of chemistry as an alien and abstract topic and instead approach the subject as a creative way of understanding ideas and applying mastered concepts to new contexts. Data acquisition systems are an extremely useful form of educational…

Lysozyme Thermal Denaturation and Self-Interaction: Four Integrated Thermodynamic Experiments for the Physical Chemistry Laboratory

ERIC Educational Resources Information Center

Schwinefus, Jeffrey J.; Schaefle, Nathaniel J.; Muth, Gregory W.; Miessler, Gary L.; Clark, Christopher A.

2008-01-01

As part of an effort to infuse our physical chemistry laboratory with biologically relevant, investigative experiments, we detail four integrated thermodynamic experiments that characterize the denaturation (or unfolding) and self-interaction of hen egg white lysozyme as a function of pH and ionic strength. Students first use Protein Explorer to…

A Performance Enhanced Interactive Learning Workshop Model as a Supplement for Organic Chemistry Instruction

ERIC Educational Resources Information Center

Phillips, Karen E. S.; Grose-Fifer, Jilliam

2011-01-01

In this study, the authors describe a Performance Enhanced Interactive Learning (PEIL) workshop model as a supplement for organic chemistry instruction. This workshop model differs from many others in that it includes public presentations by students and other whole-class-discussion components that have not been thoroughly investigated in the…

Quantum Chemistry in Great Britain: Developing a Mathematical Framework for Quantum Chemistry

NASA Astrophysics Data System (ADS)

Simões, Ana; Gavroglu, Kostas

By 1935 quantum chemistry was already delineated as a distinct sub-discipline due to the contributions of Fritz London, Walter Heitler, Friedrich Hund, Erich Hückel, Robert Mulliken, Linus Pauling, John van Vleck and John Slater. These people are credited with showing that the application of quantum mechanics to the solution of chemical problems was, indeed, possible, especially so after the introduction of a number of new concepts and the adoption of certain approximation methods. And though a number of chemists had started talking of the formation of theoretical or, even, mathematical chemistry, a fully developed mathematical framework of quantum chemistry was still wanting. The work of three persons in particular-of John E. Lennard-Jones, Douglas R. Hartree, and Charles Alfred Coulson-has been absolutely crucial in the development of such a framework. In this paper we shall discuss the work of these three researchers who started their careers in the Cambridge tradition of mathematical physics and who at some point of their careers all became professors of applied mathematics. We shall argue that their work consisted of decisive contributions to the development of such a mathematical framework for quantum chemistry.

Analytical chemistry at the interface between materials science and biology

NASA Astrophysics Data System (ADS)

O'Brien, Janese Christine

This work describes several research efforts that lie at the new interfaces between analytical chemistry and other disciplines, namely materials science and biology. In the materials science realm, the search for new materials that may have useful or unique chromatographic properties motivated the synthesis and characterization of electrically conductive sol-gels. In the biology realm, the search for new surface fabrication schemes that would permit or even improve the detection of specific biological reactions motivated the design of miniaturized biological arrays. Collectively, this work represents some of analytical chemistry's newest forays into these disciplines. This dissertation is divided into six chapters. Chapter 1 is an introductory chapter that provides background information pertinent to several key aspects of the work contained in this dissertation. Chapter 2 describes the synthesis and characterization of electrically conductive sol-gels derived from the acid-catalyzed hydrolysis of a vanadium alkoxide. Specifically, this chapter describes our attempts to increase the conductivity of vanadium sol-gels by optimizing the acidic and drying conditions used during synthesis. Chapter 3 reports the construction of novel antigenic immunosensing platforms of increased epitope density using Fab'-SH antibody fragments on gold. Here, X-ray photoelectron spectroscopy (XPS), thin-layer cell (TLC) and confocal fluorescence spectroscopies, and scanning force microscopy (SFM) are employed to characterize the fragment-substrate interaction, to quantify epitope density, and to demonstrate fragment viability and specificity. Chapter 4 presents a novel method for creating and interrogating double-stranded DNA (dsDNA) microarrays suitable for screening protein:dsDNA interactions. Using the restriction enzyme ECoR1, we demonstrate the ability of the atomic force microscope (AFM) to detect changes in topography that result from the enzymatic cleavage of dsDNA microarrays containing the correct recognition sequence. Chapter 5 explores more fully the microarray fabrication process described in Chapter 4. Specifically, experiments characterizing the effect of deposition conditions on oligonucleotide topography and as well as those that describe array density optimization are presented. Chapter 6 presents general conclusions from the work recorded in this dissertation and speculates on its extension.

The Nature of the Interplay among Components of Pedagogical Content Knowledge in Reaction Rate and Chemical Equilibrium Topics of Novice and Experienced Chemistry Teachers

ERIC Educational Resources Information Center

Akin, Fatma Nur; Uzuntiryaki-Kondakci, Esen

2018-01-01

We examined the interactions among pedagogical content knowledge (PCK) components of novice and experienced chemistry teachers in teaching reaction rate and chemical equilibrium topics in this qualitative multiple-case design study. For this aim, three chemistry teachers who had different levels of teaching experience in chemistry teaching were…

NUCLEAR CHEMISTRY ANNUAL REPORT 1970

DOE Office of Scientific and Technical Information (OSTI.GOV)

Authors, Various

Papers are presented for the following topics: (1) Nuclear Structure and Nuclear Properties - (a) Nuclear Spectroscopy and Radioactivity; (b) Nuclear Reactions and Scattering; (c) Nuclear Theory; and (d) Fission. (2) Chemical and Atomic Physics - (a) Atomic and Molecular Spectroscopy; and (b) Hyperfine Interactions. (3) Physical, Inorganic, and Analytical Chemistry - (a) X-Ray Crystallography; (b) Physical and Inorganic Chemistry; (c) Radiation Chemistry; and (d) Chemical Engineering. (4) Instrumentation and Systems Development.

Role of Surface Chemistry on Catalyst/Ionomer Interactions for Transition Metal–Nitrogen–Carbon Electrocatalysts

DOE Office of Scientific and Technical Information (OSTI.GOV)

Artyushkova, Kateryna; Workman, Michael J.; Matanovic, Ivana

The role of the interaction between doped carbon-based materials and ionic conductors is essential in multiple technologies, from fuel cells and energy storage devices to conductive polymer composites. In this paper, we report how the surface chemistry of transition metal–nitrogen–carbon (MNC) electrocatalysts affects catalyst–ionomer interaction and the resulting structure of cathodes. The cathode structure resulting from these interactions is directly related to the performance in membrane electrode assembly (MEA) fuel cells. To advance the development of platinum group metal (PGM)-free electrodes for the oxygen reduction reaction it is necessary to understand the structure of the catalyst layers with focus onmore » chemistry and distribution of active sites and ionomer morphology. To assess catalyst interaction with an ionomer, X-ray photoelectron spectroscopy is applied to study the chemistry of catalyst layers while density functional theory (DFT) is used to calculate adsorption energies of the ionomer side chain on different nitrogen species. We report that a high surface concentration of hydrogenated nitrogen at the surface of MNC catalysts causes inefficient ionomer morphology, while an abundance of surface oxides promotes both an efficient distribution of active sites and an optimal ionomer–catalyst interface. The critical role of protonation of nitrogen within catalytic layers in inhibiting proton transport during fuel cell operation is also suggested. As a result, this is the first report of the effect the surface chemistry of MNC catalysts, in the presence of the ionomer, has on the structure and performance of MEA electrodes.« less

Role of Surface Chemistry on Catalyst/Ionomer Interactions for Transition Metal–Nitrogen–Carbon Electrocatalysts

DOE PAGES

Artyushkova, Kateryna; Workman, Michael J.; Matanovic, Ivana; ...

2017-12-18

The role of the interaction between doped carbon-based materials and ionic conductors is essential in multiple technologies, from fuel cells and energy storage devices to conductive polymer composites. In this paper, we report how the surface chemistry of transition metal–nitrogen–carbon (MNC) electrocatalysts affects catalyst–ionomer interaction and the resulting structure of cathodes. The cathode structure resulting from these interactions is directly related to the performance in membrane electrode assembly (MEA) fuel cells. To advance the development of platinum group metal (PGM)-free electrodes for the oxygen reduction reaction it is necessary to understand the structure of the catalyst layers with focus onmore » chemistry and distribution of active sites and ionomer morphology. To assess catalyst interaction with an ionomer, X-ray photoelectron spectroscopy is applied to study the chemistry of catalyst layers while density functional theory (DFT) is used to calculate adsorption energies of the ionomer side chain on different nitrogen species. We report that a high surface concentration of hydrogenated nitrogen at the surface of MNC catalysts causes inefficient ionomer morphology, while an abundance of surface oxides promotes both an efficient distribution of active sites and an optimal ionomer–catalyst interface. The critical role of protonation of nitrogen within catalytic layers in inhibiting proton transport during fuel cell operation is also suggested. As a result, this is the first report of the effect the surface chemistry of MNC catalysts, in the presence of the ionomer, has on the structure and performance of MEA electrodes.« less

Halogen bonding based recognition processes: a world parallel to hydrogen bonding.

PubMed

Metrangolo, Pierangelo; Neukirch, Hannes; Pilati, Tullio; Resnati, Giuseppe

2005-05-01

Halogen bonding is the noncovalent interaction between halogen atoms (Lewis acids) and neutral or anionic Lewis bases. The main features of the interaction are given, and the close similarity with the hydrogen bonding will become apparent. Some heuristic principles are presented to develop a rational crystal engineering based on halogen bonding. The focus is on halogen-bonded supramolecular architectures given by halocarbons. The potential of the interaction is shown by useful applications in the field of synthetic chemistry, material science, and bioorganic chemistry.

The lanthanide contraction beyond coordination chemistry

DOE PAGES

Ferru, Geoffroy; Reinhart, Benjamin; Bera, Mrinal K.; ...

2016-04-06

Lanthanide chemistry is dominated by the ‘lanthanide contraction’, which is conceptualized traditionally through coordination chemistry. Here we break this mold, presenting evidence that the lanthanide contraction manifests outside of the coordination sphere, influencing weak interactions between groups of molecules that drive mesoscale-assembly and emergent behavior in an amphiphile solution. Furthermore, changes in these weak interactions correlate with differences in lanthanide ion transport properties, suggesting new forces to leverage rare earth separation and refining. Our results show that the lanthanide contraction paradigm extends beyond the coordination sphere, influencing structure and properties usually associated with soft matter science.

The lanthanide contraction beyond coordination chemistry

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ferru, Geoffroy; Reinhart, Benjamin; Bera, Mrinal K.

Lanthanide chemistry is dominated by the ‘lanthanide contraction’, which is conceptualized traditionally through coordination chemistry. Here we break this mold, presenting evidence that the lanthanide contraction manifests outside of the coordination sphere, influencing weak interactions between groups of molecules that drive mesoscale-assembly and emergent behavior in an amphiphile solution. Furthermore, changes in these weak interactions correlate with differences in lanthanide ion transport properties, suggesting new forces to leverage rare earth separation and refining. Our results show that the lanthanide contraction paradigm extends beyond the coordination sphere, influencing structure and properties usually associated with soft matter science.

The Effect of Instructional Analogies in Interaction with Logical Thinking Ability on Achievement and Attitude toward Chemistry

ERIC Educational Resources Information Center

Eskandar, Fathi-Azar; Bayrami, Mansor; Vahedi, Shahram; Ansar, Vahideh Abdollahi Adli

2013-01-01

We investigated the effect of instructional analogies in interaction with logical thinking ability on achievement and attitude towards chemistry. The participants were 147 female students from 6 8th grade classes in three public junior high schools selected by using a random multistage sampling method from five education districts in Tabriz, a…

(RSC)[superscript 2]: Chemistry, Performance, and Pedagogy--An Interactive Approach to Periodic Trends

ERIC Educational Resources Information Center

Farrer, Nicola J.; Monk, Nicholas; Heron, Jonathan; Lough, Julie Ann; Sadler, Peter J.

2010-01-01

In order to explore new teaching and learning methods for undergraduates in chemistry at the University of Warwick, interactive workshops based on the periodic table were devised by a team of chemists and theatre practitioners. In the first term of the academic year, students were assigned an element to research, and were required to submit…

Use of a PhET Interactive Simulation in General Chemistry Laboratory: Models of the Hydrogen Atom

ERIC Educational Resources Information Center

Clark, Ted M.; Chamberlain, Julia M.

2014-01-01

An activity supporting the PhET interactive simulation, Models of the Hydrogen Atom, has been designed and used in the laboratory portion of a general chemistry course. This article describes the framework used to successfully accomplish implementation on a large scale. The activity guides students through a comparison and analysis of the six…

Evaluating the Impact of the "Teaching as a Chemistry Laboratory Graduate Teaching Assistant" Program on Cognitive and Psychomotor Verbal Interactions in the Laboratory

ERIC Educational Resources Information Center

Flaherty, A.; O'Dwyer, A.; Mannix-McNamara, P.; Leahy, J. J.

2017-01-01

Designing and evaluating teacher development programs for graduate teaching assistants (GTAs) who teach in the laboratory is a prominent feature of chemistry education research. However, few studies have investigated the impact of a GTA teacher development program on the verbal interactions between participating GTAs and students in the…

A Variation on the Use of Interactive Anonymous Quizzes in the Chemistry Classroom

ERIC Educational Resources Information Center

Wagner, Brian D.

2009-01-01

This article describes an interesting variation on the use of interactive anonymous quizzes (IAQs) in the chemistry classroom. In this variation, IAQs are used to introduce new material or topics in a course, as opposed to their traditional use for reviewing previously covered material. Two examples of IAQs used to introduce new topics in a…

An investigation of Zimbabwe high school chemistry students' laboratory work-based images of the nature of science

NASA Astrophysics Data System (ADS)

Vhurumuku, Elaosi; Holtman, Lorna; Mikalsen, Oyvind; Kolsto, Stein D.

2006-02-01

This study investigates the proximal and distal images of the nature of science (NOS) that A-level students develop from their participation in chemistry laboratory work. We also explored the nature of the interactions among the students' proximal and distal images of the NOS and students' participation in laboratory work. Students' views of the NOS and the nature of their chemistry laboratory work were elicited through students' responses to an open-ended questionnaire and semistructured interviews. The results suggest that students build some understandings of the NOS from their participation in laboratory work. Students' proximal NOS understandings appear to build into and interact with their understandings of the nature and practice of professional science. This interaction appears to be mediated by the nature of instruction. It is posited that each student's conceptual ecological system is replete with interactions, which govern attenuation of proximal understandings into distal images. Methodologically, the study illustrates how students' laboratory work-based proximal and distal images of the NOS can be identified and extracted through analyzing and interpreting their responses to protocols. Implications for A-level Chemistry instruction and curriculum development are raised.

On the relationship between the greenhouse effect, atmospheric photochemistry, and species distribution

NASA Technical Reports Server (NTRS)

Callis, L. B.; Boughner, R. E.; Natarajan, M.

1983-01-01

The coupling that exists between infrared opacity changes and tropospheric (and to a lesser extent stratospheric) chemistry is explored in considerable detail, and the effects arising from various perturbations are examined. The studies are carried out with a fully coupled one-dimensional radiative-convective-photochemical model (RCP) that extends from the surface to 53.5 km and has the capability of calculating surface temperature changes due to both chemical and radiative perturbations. The model encompasses contemporary atmospheric chemistry and photochemistry involving the O(x), HO(x), NO(x), and Cl(x) species.

Chemistry of Queso Fresco

USDA-ARS?s Scientific Manuscript database

Queso Fresco (QF), the most popular Hispanic cheese in the U.S. and Mexico, was fully characterized in a series of studies intended to improve quality traits. QF is a non-melting variety made with rennet and without starter culture, and the curd is commonly finely milled to ensure a crumbly texture...

Chemistry of Queso Fresco

USDA-ARS?s Scientific Manuscript database

Queso Fresco (QF), the most popular Hispanic cheese in the U.S. and Mexico, was fully characterized in a series of studies intended to improve quality traits. QF is a non-melting variety made with rennet and without starter culture, and the curd is finely milled to ensure a crumbly texture. In nor...

Incorporation of Gas Chromatography-Mass Spectrometry into the Undergraduate Organic Chemistry Laboratory Curriculum

ERIC Educational Resources Information Center

Giarikos, Dimitrios G.; Patel, Sagir; Lister, Andrew; Razeghifard, Reza

2013-01-01

Gas chromatography-mass spectrometry (GC-MS) is a powerful analytical tool for detection, identification, and quantification of many volatile organic compounds. However, many colleges and universities have not fully incorporated this technique into undergraduate teaching laboratories despite its wide application and ease of use in organic…

CONCEPTUAL BASIS FOR NATURAL ATTENUATION (NA) AS REMEDIATION APPROACH

EPA Science Inventory

As used in enforcement actions at hazardous waste sites by U.S. EPA, monitored natural attenuation is a remedy fully equivalent to any other remedy. The acceptance of MNA is based on three lines of evidence: historical ground water and/or soil chemistry data that demonstrates a ...

Man's impact on the troposphere: Lectures in tropospheric chemistry

NASA Technical Reports Server (NTRS)

Levine, J. S. (Editor); Schryer, D. R. (Editor)

1978-01-01

Lectures covering a broad spectrum of current research in tropospheric chemistry with particular emphasis on the interaction of measurements, modeling, and understanding of fundamental processes are presented.

Effect of finite-rate chemistry and unequal Schmidt numbers on turbulent non-premixed flames modeled with single-step chemistry

NASA Technical Reports Server (NTRS)

Chen, J. H.; Mahalingam, S.; Puri, I. K.; Vervisch, L.

1992-01-01

The interaction between a quasi-laminar flame and a turbulent flowfield is investigated through direct numerical simulations (DNS) of reacting flow in two- and three-dimensional domains. Effects due to finite-rate chemistry are studied using a single step global reaction A (fuel) + B (oxidizer) yields P (product), and by varying a global Damkoehler number, as a result of which the turbulence-chemistry interaction in the flame is found to generate a wide variety of conditions, ranging from near-equilibrium to near-extinction. Differential diffusion effects are studied by changing the Schmidt number of one reactive species to one-half. It is observed that laminar flamelet response is followed within the turbulent flowfield, except in regions where transient effects seem to dominate.

The Shale Hills Sensorium for Embedded Sensors, Simulation, & Visualization: A Prototype for Land-Vegetation-Atmosphere Interactions

NASA Astrophysics Data System (ADS)

Duffy, C.

2008-12-01

The future of environmental observing systems will utilize embedded sensor networks with continuous real- time measurement of hydrologic, atmospheric, biogeochemical, and ecological variables across diverse terrestrial environments. Embedded environmental sensors, benefitting from advances in information sciences, networking technology, materials science, computing capacity, and data synthesis methods, are undergoing revolutionary change. It is now possible to field spatially-distributed, multi-node sensor networks that provide density and spatial coverage previously accessible only via numerical simulation. At the same time, computational tools are advancing rapidly to the point where it is now possible to simulate the physical processes controlling individual parcels of water and solutes through the complete terrestrial water cycle. Our goal for the Penn State Critical Zone Observatory is to apply environmental sensor arrays, integrated hydrologic models, and state-of-the-art visualization deployed and coordinated at a testbed within the Penn State Experimental Forest. The Shale Hills Hydro_Sensorium prototype proposed here is designed to observe land-atmosphere interactions in four-dimensional (space and time). The term Hydro_Sensorium implies the totality of physical sensors, models and visualization tools that allow us to perceive the detailed space and time complexities of the water and energy cycle for a watershed or river basin for all physical states and fluxes (groundwater, soil moisture, temperature, streamflow, latent heat, snowmelt, chemistry, isotopes etc.). This research will ultimately catalyze the study of complex interactions between the land surface, subsurface, biological and atmospheric systems over a broad range of scales. The sensor array would be real-time and fully controllable by remote users for "computational steering" and data fusion. Presently fully-coupled physical models are being developed that link the atmosphere-land-vegetation-subsurface system into a fully-coupled distributed system. During the last 5 years the Penn State Integrated Hydrologic Modeling System has been under development as an open-source community modeling project funded by NSF EAR/GEO and NSF CBET/ENG. PIHM represents a strategy for the formulation and solution of fully-coupled process equations at the watershed and river basin scales, and includes a tightly coupled GIS tool for data handling, domain decomposition, optimal unstructured grid generation, and model parameterization. The sensor and simulation system has the following elements: 1) extensive, spatially-distributed, non- invasive, smart sensor networks to gather massive geologic, hydrologic, and geochemical data; 2) stochastic information fusion methods; 3) spatially-explicit multiphysics models/solutions of the land-vegetation- atmosphere system; and 4) asynchronous, parallel/distributed, adaptive algorithms for rapidly simulating the states of a basin at high resolution, 5) signal processing tools for data mining and parameter estimation, and 6) visualization tools. The prototype proposed sensor array and simulation system proposed here will offer a coherent new approach to environmental predictions with a fully integrated observing system design. We expect that the Shale Hills Hydro_Sensorium may provide the needed synthesis of information and conceptualization necessary to advance predictive understanding in complex hydrologic systems.

Automatic Differentiation in Quantum Chemistry with Applications to Fully Variational Hartree-Fock.

PubMed

Tamayo-Mendoza, Teresa; Kreisbeck, Christoph; Lindh, Roland; Aspuru-Guzik, Alán

2018-05-23

Automatic differentiation (AD) is a powerful tool that allows calculating derivatives of implemented algorithms with respect to all of their parameters up to machine precision, without the need to explicitly add any additional functions. Thus, AD has great potential in quantum chemistry, where gradients are omnipresent but also difficult to obtain, and researchers typically spend a considerable amount of time finding suitable analytical forms when implementing derivatives. Here, we demonstrate that AD can be used to compute gradients with respect to any parameter throughout a complete quantum chemistry method. We present DiffiQult , a Hartree-Fock implementation, entirely differentiated with the use of AD tools. DiffiQult is a software package written in plain Python with minimal deviation from standard code which illustrates the capability of AD to save human effort and time in implementations of exact gradients in quantum chemistry. We leverage the obtained gradients to optimize the parameters of one-particle basis sets in the context of the floating Gaussian framework.

Automatic Differentiation in Quantum Chemistry with Applications to Fully Variational Hartree–Fock

PubMed Central

2018-01-01

Automatic differentiation (AD) is a powerful tool that allows calculating derivatives of implemented algorithms with respect to all of their parameters up to machine precision, without the need to explicitly add any additional functions. Thus, AD has great potential in quantum chemistry, where gradients are omnipresent but also difficult to obtain, and researchers typically spend a considerable amount of time finding suitable analytical forms when implementing derivatives. Here, we demonstrate that AD can be used to compute gradients with respect to any parameter throughout a complete quantum chemistry method. We present DiffiQult, a Hartree–Fock implementation, entirely differentiated with the use of AD tools. DiffiQult is a software package written in plain Python with minimal deviation from standard code which illustrates the capability of AD to save human effort and time in implementations of exact gradients in quantum chemistry. We leverage the obtained gradients to optimize the parameters of one-particle basis sets in the context of the floating Gaussian framework.

A transported probability density function/photon Monte Carlo method for high-temperature oxy-natural gas combustion with spectral gas and wall radiation

NASA Astrophysics Data System (ADS)

Zhao, X. Y.; Haworth, D. C.; Ren, T.; Modest, M. F.

2013-04-01

A computational fluid dynamics model for high-temperature oxy-natural gas combustion is developed and exercised. The model features detailed gas-phase chemistry and radiation treatments (a photon Monte Carlo method with line-by-line spectral resolution for gas and wall radiation - PMC/LBL) and a transported probability density function (PDF) method to account for turbulent fluctuations in composition and temperature. The model is first validated for a 0.8 MW oxy-natural gas furnace, and the level of agreement between model and experiment is found to be at least as good as any that has been published earlier. Next, simulations are performed with systematic model variations to provide insight into the roles of individual physical processes and their interplay in high-temperature oxy-fuel combustion. This includes variations in the chemical mechanism and the radiation model, and comparisons of results obtained with versus without the PDF method to isolate and quantify the effects of turbulence-chemistry interactions and turbulence-radiation interactions. In this combustion environment, it is found to be important to account for the interconversion of CO and CO2, and radiation plays a dominant role. The PMC/LBL model allows the effects of molecular gas radiation and wall radiation to be clearly separated and quantified. Radiation and chemistry are tightly coupled through the temperature, and correct temperature prediction is required for correct prediction of the CO/CO2 ratio. Turbulence-chemistry interactions influence the computed flame structure and mean CO levels. Strong local effects of turbulence-radiation interactions are found in the flame, but the net influence of TRI on computed mean temperature and species profiles is small. The ultimate goal of this research is to simulate high-temperature oxy-coal combustion, where accurate treatments of chemistry, radiation and turbulence-chemistry-particle-radiation interactions will be even more important.

Paying Attention to Gesture When Students Talk Chemistry: Interactional Resources for Responsive Teaching

ERIC Educational Resources Information Center

Flood, Virginia J.; Amar, Francois G.; Nemirovsky, Ricardo; Harrer, Benedikt W.; Bruce, Mitchell R. M.; Wittmann, Michael C.

2015-01-01

When students share and explore chemistry ideas with others, they use gestures and their bodies to perform their understanding. As a publicly visible, spatio-dynamic medium of expression, gestures and the body provide productive resources for imagining the submicroscopic, three-dimensional, and dynamic phenomena of chemistry together. In this…

Turbulent Mixing Chemistry in Disks

NASA Astrophysics Data System (ADS)

Semenov, D.; Wiebe, D.

2006-11-01

A gas-grain chemical model with surface reaction and 1D/2D turbulent mixing is available for protoplanetary disks and molecular clouds. Current version is based on the updated UMIST'95 database with gas-grain interactions (accretion, desorption, photoevaporation, etc.) and modified rate equation approach to surface chemistry (see also abstract for the static chemistry code).

Applying the Multilevel Framework of Discourse Comprehension to Evaluate the Text Characteristics of General Chemistry Textbooks

ERIC Educational Resources Information Center

Pyburn, Daniel T.; Pazicni, Samuel

2014-01-01

Prior chemistry education research has demonstrated a relationship between student reading skill and general chemistry course performance. In addition to student characteristics, however, the qualities of the learning materials with which students interact also impact student learning. For example, low-knowledge students benefit from texts that…

Chemistry. Student Investigations and Readings. Investigations in Natural Science.

ERIC Educational Resources Information Center

Renner, John W.; And Others

Investigations in Natural Science is a program in secondary school biology, chemistry, and physics based upon the description of science as a quest for knowledge, not the knowledge itself. This student manual contains the 19 chemistry investigations. These investigations focus on concepts related to: interactions with water; salt and calcium;…

College Students Solving Chemistry Problems: A Theoretical Model of Expertise

ERIC Educational Resources Information Center

Taasoobshirazi, Gita; Glynn, Shawn M.

2009-01-01

A model of expertise in chemistry problem solving was tested on undergraduate science majors enrolled in a chemistry course. The model was based on Anderson's "Adaptive Control of Thought-Rational" (ACT-R) theory. The model shows how conceptualization, self-efficacy, and strategy interact and contribute to the successful solution of quantitative,…

Extracting physical chemistry from mechanics: a new approach to investigate DNA interactions with drugs and proteins in single molecule experiments.

PubMed

Rocha, M S

2015-09-01

In this review we focus on the idea of establishing connections between the mechanical properties of DNA-ligand complexes and the physical chemistry of DNA-ligand interactions. This type of connection is interesting because it opens the possibility of performing a robust characterization of such interactions by using only one experimental technique: single molecule stretching. Furthermore, it also opens new possibilities in comparing results obtained by very different approaches, in particular when comparing single molecule techniques to ensemble-averaging techniques. We start the manuscript reviewing important concepts of DNA mechanics, from the basic mechanical properties to the Worm-Like Chain model. Next we review the basic concepts of the physical chemistry of DNA-ligand interactions, revisiting the most important models used to analyze the binding data and discussing their binding isotherms. Then, we discuss the basic features of the single molecule techniques most used to stretch DNA-ligand complexes and to obtain "force × extension" data, from which the mechanical properties of the complexes can be determined. We also discuss the characteristics of the main types of interactions that can occur between DNA and ligands, from covalent binding to simple electrostatic driven interactions. Finally, we present a historical survey of the attempts to connect mechanics to physical chemistry for DNA-ligand systems, emphasizing a recently developed fitting approach useful to connect the persistence length of DNA-ligand complexes to the physicochemical properties of the interaction. Such an approach in principle can be used for any type of ligand, from drugs to proteins, even if multiple binding modes are present.

Creating and Using Interactive, 3D-Printed Models to Improve Student Comprehension of the Bohr Model of the Atom, Bond Polarity, and Hybridization

ERIC Educational Resources Information Center

Smiar, Karen; Mendez, J. D.

2016-01-01

Molecular model kits have been used in chemistry classrooms for decades but have seen very little recent innovation. Using 3D printing, three sets of physical models were created for a first semester, introductory chemistry course. Students manipulated these interactive models during class activities as a supplement to existing teaching tools for…

Increasing High School Students' Chemistry Performance and Reducing Cognitive Load through an Instructional Strategy Based on the Interaction of Multiple Levels of Knowledge Representation

ERIC Educational Resources Information Center

Milenkovic´, Dus?ica D.; Segedinac, Mirjana D.; Hrin, Tamara N.

2014-01-01

The central goal of this study was to examine the extent to which a teaching approach focused on the interaction between macroscopic, submicroscopic, and symbolic levels of chemistry representations could affect high school students' performance in the field of inorganic reactions, as well as to examine how the applied instruction influences…

Interactions Among Plants, Insects, and Microbes: Elucidation of Inter-Organismal Chemical Communications in Agricultural Ecology.

PubMed

Beck, John J; Alborn, Hans; Block, Anna; Christensen, Shawn A; Hunter, Charles T; Rering, Caitlin C; Seidl-Adams, Irmgard; Stuhl, Charles; Torto, Baldwyn; Tumlinson, James H

2018-06-12

The last two decades have witnessed a sustained increase in the study of plant-emitted volatiles and their role in plant-insect, plant-microbe and plant-plant interactions. While each of these binary systems involves complex chemical and biochemical processes between two organisms, the progression of increasing complexity of a ternary system (i.e., plant-insect-microbe), and the study of a ternary system requires non-trivial planning. This planning can include: an experimental design that factors in potential overarching ecological interactions regarding the binary or ternary system; correctly identifying and understanding unexpected observations that may occur during the experiment; and, thorough interpretation of the resultant data. This challenge of planning, performing and interpreting a plant's defensive response to multiple biotic stressors will be even greater when abiotic stressors (i.e., temperature or water) are factored into the system. To fully understand the system, we need to not only continue to investigate and understand the volatile profiles, but also include and understand the biochemistry of the plant's response to these stressors. In this paper, we provide examples and discuss interaction considerations with respect to how readers and future authors of the Journal of Agricultural and Food Chemistry can contribute their expertise toward the extraction and interpretation of chemical information exchanged between agricultural commodities and their associated pests. This holistic, multidisciplinary and thoughtful approach to interactions of plants, insects, and microbes, and the resultant response of the plants, can lead to a better understanding of agricultural ecology, in turn leading to practical and viable solutions to agricultural problems.

Ionic Liquids as a Basis Context for Developing High school Chemistry Teaching Materials

NASA Astrophysics Data System (ADS)

Hernani; Mudzakir, A.; Sumarna, O.

2017-02-01

This research aims to produce a map of connectedness highschool chemical content with the context of the modern chemical materials applications based on ionic liquids. The research method is content analysis of journal articles related to the ionic liquid materials and the textbooks of high school chemistry and textbooks of general chemistry at the university. The instrument used is the development format of basic text that connect and combine content and context. The results showed the connectedness between: (1) the context lubricants ionic liquid with the content of ionic bonding, covalent bonding, metal bonding, interaction between the particles of matter, the elements of main group, the elements of transition group, and the classification of macromolecules; (2) the context of fuel cell electrolite with the content of ionic bonding, covalent bonding, metal bonding, interaction between the particles of matter, Volta cell, and electrolysis cell; (3) the contect of nanocellulose with the content of ionic bonding, covalent bonding, metal bonding, interaction between the particles of matter, colloid, carbon compound, and the classification of macromolecules; and (4) the context of artificial muscle system with the content of ionic bond, covalent bond, metal bonding, interaction between the particles of matter, hydrocarbons, electrolytes and non-electrolytes, and the classification of macromolecules. Based on the result of this content analysis, the context of ionic liquid is predicted can be utilized for the enrichment of high school chemistry and has the potential to become teaching material’s context of high school chemistry in the future.

Gordon Research Conference on Plasma Chemistry (10th), Held in Tilton, New Hampshire on August 15-19, 1988

DTIC Science & Technology

1989-10-01

The 1988 Gordon Research Conference on Plasma Chemistry was divided into nine sessions. Eight had two or three invited talks and two or three...findings in low pressure, non-equilibrium plasma chemistry , covering the topics of plasmas in device technology, and plasma enhanced processing...applications and surface-plasma interactions. Six joint sessions included sessions on future plasma chemistry , nucleation and growth, plasma modeling, one each

Surveys of research in the Chemistry Division, Argonne National Laboratory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Grazis, B.M.

1992-01-01

Research reports are presented on reactive intermediates in condensed phase (radiation chemistry, photochemistry), electron transfer and energy conversion, photosynthesis and solar energy conversion, metal cluster chemistry, chemical dynamics in gas phase, photoionization-photoelectrons, characterization and reactivity of coal and coal macerals, premium coal sample program, chemical separations, heavy elements coordination chemistry, heavy elements photophysics/photochemistry, f-electron interactions, radiation chemistry of high-level wastes (gas generation in waste tanks), ultrafast molecular electronic devices, and nuclear medicine. Separate abstracts have been prepared. Accelerator activites and computer system/network services are also reported.

Surveys of research in the Chemistry Division, Argonne National Laboratory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Grazis, B.M.

1992-11-01

Research reports are presented on reactive intermediates in condensed phase (radiation chemistry, photochemistry), electron transfer and energy conversion, photosynthesis and solar energy conversion, metal cluster chemistry, chemical dynamics in gas phase, photoionization-photoelectrons, characterization and reactivity of coal and coal macerals, premium coal sample program, chemical separations, heavy elements coordination chemistry, heavy elements photophysics/photochemistry, f-electron interactions, radiation chemistry of high-level wastes (gas generation in waste tanks), ultrafast molecular electronic devices, and nuclear medicine. Separate abstracts have been prepared. Accelerator activites and computer system/network services are also reported.

GRACKLE: a chemistry and cooling library for astrophysics

NASA Astrophysics Data System (ADS)

Smith, Britton D.; Bryan, Greg L.; Glover, Simon C. O.; Goldbaum, Nathan J.; Turk, Matthew J.; Regan, John; Wise, John H.; Schive, Hsi-Yu; Abel, Tom; Emerick, Andrew; O'Shea, Brian W.; Anninos, Peter; Hummels, Cameron B.; Khochfar, Sadegh

2017-04-01

We present the GRACKLE chemistry and cooling library for astrophysical simulations and models. GRACKLE provides a treatment of non-equilibrium primordial chemistry and cooling for H, D and He species, including H2 formation on dust grains; tabulated primordial and metal cooling; multiple ultraviolet background models; and support for radiation transfer and arbitrary heat sources. The library has an easily implementable interface for simulation codes written in C, C++ and FORTRAN as well as a PYTHON interface with added convenience functions for semi-analytical models. As an open-source project, GRACKLE provides a community resource for accessing and disseminating astrochemical data and numerical methods. We present the full details of the core functionality, the simulation and PYTHON interfaces, testing infrastructure, performance and range of applicability. GRACKLE is a fully open-source project and new contributions are welcome.

Fully Coupled Aero-Thermochemical-Elastic Simulations of an Eroding Graphite Nozzle

NASA Technical Reports Server (NTRS)

Blades, E. L.; Reveles, N. D.; Nucci, M.; Maclean, M.

2017-01-01

A multiphysics simulation capability has been developed that incorporates mutual interactions between aerodynamics, structural response from aero/thermal loading, ablation/pyrolysis, heating, and surface-to-surface radiation to perform high-fidelity, fully coupled aerothermoelastic ablation simulations, which to date had been unattainable. The multiphysics framework couples CHAR (a 3-D implicit charring ablator solver), Loci/CHEM (a computational fluid dynamics solver for high-speed chemically reacting flows), and Abaqus (a nonlinear structural dynamics solver) to create a fully coupled aerothermoelastic charring ablative solver. The solvers are tightly coupled in a fully integrated fashion to resolve the effects of the ablation pyrolysis and charring process and chemistry products upon the flow field, the changes in surface geometry due to recession upon the flow field, and thermal-structural analysis of the body from the induced aerodynamic heating from the flow field. The multiphysics framework was successfully demonstrated on a solid rocket motor graphite nozzle erosion application. Comparisons were made with available experimental data that measured the throat erosion during the motor firing. The erosion data is well characterized, as the test rig was equipped with a windowed nozzle section for real-time X-ray radiography diagnostics of the instantaneous throat variations for deducing the instantaneous erosion rates. The nozzle initially undergoes a nozzle contraction due to thermal expansion before ablation effects are able to widen the throat. A series of parameters studies were conducted using the coupled simulation capability to determine the sensitivity of the nozzle erosion to different parameters. The parameter studies included the shape of the nozzle throat (flat versus rounded), the material properties, the effect of the choice of turbulence model, and the inclusion or exclusion of the mechanical thermal expansion. Overall, the predicted results match the experiment very well, and the predictions were able to bound the data within acceptable limits.

Anion Solvation in Carbonate-Based Electrolytes

DOE PAGES

von Wald Cresce, Arthur; Gobet, Mallory; Borodin, Oleg; ...

2015-11-16

The correlation between Li + solvation and interphasial chemistry on anodes firmly established in Li-ion batteries, the effect of cation–solvent interaction has gone beyond bulk thermodynamic and transport properties and become an essential element that determines the reversibility of electrochemistry and kinetics of Li-ion intercalation chemistries. Now, most studies are dedicated to the solvation of Li +, and the solvation of anions in carbonate-based electrolytes and its possible effect on the electrochemical stability of such electrolytes remains little understood. Moreover, as a mirror effort to prior Li + solvation studies, this work focuses on the interactions between carbonate-based solvents andmore » two anions (hexafluorophosphate, PF 6–, and tetrafluoroborate, BF 4–) that are most frequently used in Li-ion batteries. The possible correlation between such interaction and the interphasial chemistry on cathode surface is also explored.« less

Toward self-organization and complex matter.

PubMed

Lehn, Jean-Marie

2002-03-29

Beyond molecular chemistry based on the covalent bond, supramolecular chemistry aims at developing highly complex chemical systems from components interacting through noncovalent intermolecular forces. Over the past quarter century, supramolecular chemistry has grown into a major field and has fueled numerous developments at the interfaces with biology and physics. Some of the conceptual advances and future challenges are profiled here.

Interactions of Chemistry Teachers with Gifted Students in a Regular High-School Chemistry Classroom

ERIC Educational Resources Information Center

Benny, Naama; Blonder, Ron

2018-01-01

Regular high-school chemistry teachers view gifted students as one of several types of students in a regular (mixed-ability) classroom. Gifted students have a range of unique abilities that characterize their learning process: mostly they differ in three key learning aspects: their faster learning pace, increased depth of understanding, and…

Continuous Symmetry and Chemistry Teachers: Learning Advanced Chemistry Content through Novel Visualization Tools

ERIC Educational Resources Information Center

Tuvi-Arad, Inbal; Blonder, Ron

2010-01-01

In this paper we describe the learning process of a group of experienced chemistry teachers in a specially designed workshop on molecular symmetry and continuous symmetry. The workshop was based on interactive visualization tools that allow molecules and their symmetry elements to be rotated in three dimensions. The topic of continuous symmetry is…

A Catalog of Instructional Films for College Chemistry, Serial Publication Number 42.

ERIC Educational Resources Information Center

Schrage, Samuel; And Others

This is a catalog of instructional films for college chemistry, designed for use by chemistry and other science teachers. The films in this catalog are listed in topical arrangement, which consists of (1) preparatory topics, (2) structure, (3) interaction of radiation with matter, (4) physical states, (5) formulas, equations and calculations, (6)…

The Interaction Effects of Gender and Grade Level on Secondary School Students' Attitude towards Learning Chemistry

ERIC Educational Resources Information Center

Heng, Chua Kah; Karpudewan, Mageswary

2015-01-01

This quantitative study reports the effects of gender and grade level on secondary students' attitude towards chemistry lessons. For this purpose, the Attitude towards Chemistry Lessons Scale (ATCLS) was administered to 446 secondary school students between 16-19 years old. The ATCLS consists of four different subscales: liking for chemistry…

Perceived Autonomy-Support, Expectancy, Value, Metacognitive Strategies and Performance in Chemistry: A Structural Equation Model in Undergraduates

ERIC Educational Resources Information Center

González, Antonio; Paoloni, Paola-Verónica

2015-01-01

Research in chemistry education has highlighted a number of variables that predict learning and performance, such as teacher-student interactions, academic motivation and metacognition. Most of this chemistry research has examined these variables by identifying dyadic relationships through bivariate correlations. The main purpose of this study was…

Andreae is New Editor of Global Biogeochemical Cycles

NASA Astrophysics Data System (ADS)

Andreae, Meinrat O.

2004-10-01

As the incoming editor of Global Biogeochemical Cycles, I would like to introduce myself and my ideas for the journal to Eos readers and to current and potential GBC authors. I've had a somewhat ``roaming'' scientific evolution, coming from ``straight'' chemistry through hard-rock geochemistry to chemical oceanography, the field in which I did my Ph.D. I taught marine chemistry at Florida State University for a number of years, and developed an interest in ocean/atmosphere interactions and atmospheric chemistry. In 1987 I took on my present job at the Max Planck Institute for Chemistry, in Mainz, Germany, and, after leaving the seacoast, my interests shifted to interactions between the terrestrial biosphere and atmosphere, including the role of vegetation fires. My present focus is on the role of biogenic aerosols and biomass smoke in regulating cloud properties and influencing climate.

Drama in Dynamics: Boom, Splash, and Speed

DOE Office of Scientific and Technical Information (OSTI.GOV)

Netzloff, Heather Marie

2004-12-19

The full nature of chemistry and physics cannot be captured by static calculations alone. Dynamics calculations allow the simulation of time-dependent phenomena. This facilitates both comparisons with experimental data and the prediction and interpretation of details not easily obtainable from experiments. Simulations thus provide a direct link between theory and experiment, between microscopic details of a system and macroscopic observed properties. Many types of dynamics calculations exist. The most important distinction between the methods and the decision of which method to use can be described in terms of the size and type of molecule/reaction under consideration and the type andmore » level of accuracy required in the final properties of interest. These considerations must be balanced with available computational codes and resources as simulations to mimic ''real-life'' may require many time steps. As indicated in the title, the theme of this thesis is dynamics. The goal is to utilize the best type of dynamics for the system under study while trying to perform dynamics in the most accurate way possible. As a quantum chemist, this involves some level of first principles calculations by default. Very accurate calculations of small molecules and molecular systems are now possible with relatively high-level ab initio quantum chemistry. For example, a quantum chemical potential energy surface (PES) can be developed ''on-the-fly'' with dynamic reaction path (DRP) methods. In this way a classical trajectory is developed without prior knowledge of the PES. In order to treat solvation processes and the condensed phase, large numbers of molecules are required, especially in predicting bulk behavior. The Effective Fragment Potential (EFP) method for solvation decreases the cost of a fully quantum mechanical calculation by dividing a chemical system into an ab initio region that contains the solute and an ''effective fragment'' region that contains the remaining solvent molecules. But, despite the reduced cost relative to fully QM calculations, the EFP method, due to its complex, QM-based potential, does require more computation time than simple interaction potentials, especially when the method is used for large scale molecular dynamics simulations. Thus, the EFP method was parallelized to facilitate these calculations within the quantum chemistry program GAMESS. The EFP method provides relative energies and structures that are in excellent agreement with the analogous fully quantum results for small water clusters. The ability of the method to predict bulk water properties with a comparable accuracy is assessed by performing EFP molecular dynamics simulations. Molecular dynamics simulations can provide properties that are directly comparable with experimental results, for example radial distribution functions. The molecular PES is a fundamental starting point for chemical reaction dynamics. Many methods can be used to obtain a PES; for example, assuming a global functional form for the PES or, as mentioned above, performing ''on-the-fly'' dynamics with Al or semi-empirical calculations at every molecular configuration. But as the size of the system grows, using electronic structure theory to build a PES and, therefore, study reaction dynamics becomes virtually impossible. The program Grow builds a PES as an interpolation of Al data; the goal is to attempt to produce an accurate PES with the smallest number of Al calculations. The Grow-GAMESS interface was developed to obtain the Al data from GAMESS. Classical or quantum dynamics can be performed on the resulting surface. The interface includes the novel capability to build multi-reference PESs; these types of calculations are applicable to problems ranging from atmospheric chemistry to photochemical reaction mechanisms in organic and inorganic chemistry to fundamental biological phenomena such as photosynthesis.« less

Using an in Silico Approach to Teach 3D Pharmacodynamics of the Drug-Target Interaction Process Focusing on Selective COX2 Inhibition by Celecoxib

ERIC Educational Resources Information Center

Tavares, Maurício T.; Primi, Marina C.; Silva, Nuno A. T. F.; Carvalho, Camila F.; Cunha, Micael R.; Parise-Filho, Roberto

2017-01-01

Teaching the molecular aspects of drug-target interactions and selectivity is not always an easy task. In this context, the use of alternative and engaging approaches could help pharmacy and chemistry students better understand this important topic of medicinal chemistry. Herein a 4 h practical exercise that uses freely available software as a…

Teaching Three-Dimensional Structural Chemistry Using Crystal Structure Databases. 2. Teaching Units that Utilize an Interactive Web-Accessible Subset of the Cambridge Structural Database

ERIC Educational Resources Information Center

Battle, Gary M.; Allen, Frank H.; Ferrence, Gregory M.

2010-01-01

A series of online interactive teaching units have been developed that illustrate the use of experimentally measured three-dimensional (3D) structures to teach fundamental chemistry concepts. The units integrate a 500-structure subset of the Cambridge Structural Database specially chosen for their pedagogical value. The units span a number of key…

Supramolecular chemistry at interfaces: host-guest interactions for fabricating multifunctional biointerfaces.

PubMed

Yang, Hui; Yuan, Bin; Zhang, Xi; Scherman, Oren A

2014-07-15

CONSPECTUS: Host-guest chemistry can greatly improve the selectivity of biomolecule-ligand binding on account of recognition-directed interactions. In addition, functional structures and the actuation of supramolecular assemblies in molecular systems can be controlled efficiently through various host-guest chemistry. Together, these highly selective, strong yet dynamic interactions can be exploited as an alternative methodology for applications in the field of programmable and controllable engineering of supramolecular soft materials through the reversible binding between complementary components. Many processes in living systems such as biotransformation, transportation of matter, and energy transduction begin with interfacial molecular recognition, which is greatly influenced by various external stimuli at biointerfaces. Detailed investigations about the molecular recognition at interfaces can result in a better understanding of life science, and further guide us in developing new biomaterials and medicines. In order to mimic complicated molecular-recognition systems observed in nature that adapt to changes in their environment, combining host-guest chemistry and surface science is critical for fabricating the next generation of multifunctional biointerfaces with efficient stimuli-responsiveness and good biocompatibility. In this Account, we will summarize some recent progress on multifunctional stimuli-responsive biointerfaces and biosurfaces fabricated by cyclodextrin- or cucurbituril-based host-guest chemistry and highlight their potential applications including drug delivery, bioelectrocatalysis, and reversible adsorption and resistance of peptides, proteins, and cells. In addition, these biointerfaces and biosurfaces demonstrate efficient response toward various external stimuli, such as UV light, pH, redox chemistry, and competitive guests. All of these external stimuli can aid in mimicking the biological stimuli evident in complex biological environments. We begin by reviewing the current state of stimuli-responsive supramolecular assemblies formed by host-guest interactions, discussing how to transfer host-guest chemistry from solution onto surfaces required for fabricating multifunctional biosurfaces and biointerfaces. Then, we present different stimuli-responsive biosurfaces and biointerfaces, which have been prepared through a combination of cyclodextrin- or cucurbituril-based host-guest chemistry and various surface technologies such as self-assembled monolayers or layer-by-layer assembly. Moreover, we discuss the applications of these biointerfaces and biosurfaces in the fields of drug release, reversible adsorption and release of some organic molecules, peptides, proteins, and cells, and photoswitchable bioelectrocatalysis. In addition, we summarize the merits and current limitations of these methods for fabricating multifunctional stimuli-responsive biointerfaces in a dynamic noncovalent manner. Finally, we present possible strategies for future designs of stimuli-responsive multifunctional biointerfaces and biosurfaces by combining host-guest chemistry with surface science, which will lead to further critical development of supramolecular chemistry at interfaces.

An Exploration of Changing Dissertation Requirements and Library Services to Support Them

ERIC Educational Resources Information Center

Fong, Bonnie L.

2017-01-01

To more fully support PhD students, librarians must be mindful of and responsive to changing dissertation requirements. Based on input obtained through an online questionnaire from directors of chemistry, political science, and English doctoral programs and from details on department websites, this paper examines what alternate forms of…

Fostering Eroticism in Science Education to Promote Erotic Generosities for the Ocean-Other

ERIC Educational Resources Information Center

Luther, Rachel

2013-01-01

Despite the increase in marine science curriculum in secondary schools, marine science is not generally required curricula and has been largely deemphasized or ignored in relation to earth science, biology, chemistry, and physics. I call for the integration and implementation of marine science more fully in secondary science education through…

WORK SAFETY CONDITIONS WITH CLOSED RADIATION SOURCES (in Polish)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Brosziewicz, R.

1963-01-01

A discussion is presented of principles of radiological protection observed in the Radiation Chemistry Dept. of the Nuclear Research Inst., during operation of large sources of ionizing radiation. It has been revealed that a properly designed servicing system of these sources ensures full protection of personnel even with not fully protected sources. (auth)

Optimizing buffering chemistry to maintain near neutral pH of broiler feed during pre-enrichment for Salmonella

USDA-ARS?s Scientific Manuscript database

Salmonella is a human pathogen that can accompany live broilers to the slaughter plant contaminating fully processed carcasses. Feed is one potential source of Salmonella to growing broilers. Monitoring feed for the presence of Salmonella is part of good agricultural practices. The first step in ...

Quantum Monte Carlo Methods for First Principles Simulation of Liquid Water

ERIC Educational Resources Information Center

Gergely, John Robert

2009-01-01

Obtaining an accurate microscopic description of water structure and dynamics is of great interest to molecular biology researchers and in the physics and quantum chemistry simulation communities. This dissertation describes efforts to apply quantum Monte Carlo methods to this problem with the goal of making progress toward a fully "ab initio"…

Atmospheric Processing of Perovskite Solar Cells Using Intense Pulsed Light Sintering

NASA Astrophysics Data System (ADS)

Ankireddy, Krishnamraju; Lavery, Brandon W.; Druffel, Thad

2018-02-01

Atmospheric processing of metal-organic halide perovskite materials is highly desirable for large-scale manufacturing of solar cells. Atmospheric deposition and thermal processing of perovskite thin films for photovoltaic applications facilitated via rapid intense pulsed light (IPL) processing have been carried out. The interplay between the deposition chemistry, process, and IPL parameters to produce a functional photoactive thin film is discussed. Further addition of polyvinylpyrrolidone (PVP) as functional surfactant is explored to influence grain growth during the IPL process. Structural analysis by x-ray diffraction revealed formation of mixed-phase perovskite crystals from methylammonium chloride and lead iodide precursors. Ultraviolet-visible (UV-Vis) spectroscopy indicated that the light absorption by the perovskite films lay within a narrow band of the visible spectrum with bandgap of 2.9 eV. Scanning electron microscopy characterization of the surface morphology of the perovskite films revealed that addition of PVP to the ink chemistry assisted the IPL process in forming a fully covered surface with clearly defined grains. Functional devices with perovskite thin film processed by IPL under fully atmospheric conditions were demonstrated.

Modeling aerosol surface chemistry and gas-particle interaction kinetics with K2-SURF: PAH oxidation

NASA Astrophysics Data System (ADS)

Shiraiwa, M.; Garland, R.; Pöschl, U.

2009-04-01

Atmospheric aerosols are ubiquitous in the atmosphere. They have the ability to impact cloud properties, radiative balance and provide surfaces for heterogeneous reactions. The uptake of gaseous species on aerosol surfaces impacts both the aerosol particles and the atmospheric budget of trace gases. These subsequent changes to the aerosol can in turn impact the aerosol chemical and physical properties. However, this uptake, as well as the impact on the aerosol, is not fully understood. This uncertainty is due not only to limited measurement data, but also a dearth of comprehensive and applicable modeling formalizations used for the analysis, interpretation and description of these heterogeneous processes. Without a common model framework, comparing and extrapolating experimental data is difficult. In this study, a novel kinetic surface model (K2-SURF) [Ammann & Pöschl, 2007; Pöschl et al., 2007] was used to describe the oxidation of a variety of polycyclic aromatic hydrocarbons (PAHs). Integrated into this consistent and universally applicable kinetic and thermodynamic process model are the concepts, terminologies and mathematical formalizations essential to the description of atmospherically relevant physicochemical processes involving organic and mixed organic-inorganic aerosols. Within this process model framework, a detailed master mechanism, simplified mechanism and parameterizations of atmospheric aerosol chemistry are being developed and integrated in analogy to existing mechanisms and parameterizations of atmospheric gas-phase chemistry. One of the key aspects to this model is the defining of a clear distinction between various layers of the particle and surrounding gas phase. The processes occurring at each layer can be fully described using known fluxes and kinetic parameters. Using this system there is a clear separation of gas phase, gas-surface and surface bulk transport and reactions. The partitioning of compounds can be calculated using the flux values between the layers. By describing these layers unambiguously, the interactions of all species in the system can be appropriately modeled. In describing the oxidation of PAHs, the focus was on the interactions between the sorption layer and quasi-static surface layer. The results from a variety of published experimental studies [Pöschl et al., 2001; Kahan et al., 2006; Kwamena et al., 2004, 2006, 2007; Mmereki and Donaldson, 2003; Mmereki et al., 2004; Dubowski et al., 2004; Donaldson et al., 2005; Segal-Rosenheimer and Dubowski, 2007] were analyzed and compared utilizing K2-SURF. The heterogeneous reaction of PAH and O3 are found to follow a Langmuir-Hinshelwood mechanism, in which ozone first absorbs to the surface and then reacts with PAH. The Langmuir equilibrium constants and second-order-rate coefficients of surface reaction were estimated. In PAH/O3/solid substrate system, they showed similar reaction rate (×10), but large difference (×1000) in adsorption. The mean residence time and adsorption enthalpy were estimated for O3 at the surface of substrates, suggesting the chemisorption of O3 molecules or O atoms, respectively. Initial uptake coefficients of O3 under different conditions were also investigated. The observed dependence on gas-phase O3 concentration was well explained with K2-SURF model in five-order range. In addition, competitive adsorption of other gas phase species (NO2, H2O) was well described by the model. Possible mechanism of PAH degradation system and atmospheric implications are discussed.

Metrology in physics, chemistry, and biology: differing perceptions.

PubMed

Iyengar, Venkatesh

2007-04-01

The association of physics and chemistry with metrology (the science of measurements) is well documented. For practical purposes, basic metrological measurements in physics are governed by two components, namely, the measure (i.e., the unit of measurement) and the measurand (i.e., the entity measured), which fully account for the integrity of a measurement process. In simple words, in the case of measuring the length of a room (the measurand), the SI unit meter (the measure) provides a direct answer sustained by metrological concepts. Metrology in chemistry, as observed through physical chemistry (measures used to express molar relationships, volume, pressure, temperature, surface tension, among others) follows the same principles of metrology as in physics. The same basis percolates to classical analytical chemistry (gravimetry for preparing high-purity standards, related definitive analytical techniques, among others). However, certain transition takes place in extending the metrological principles to chemical measurements in complex chemical matrices (e.g., food samples), as it adds a third component, namely, indirect measurements (e.g., AAS determination of Zn in foods). This is a practice frequently used in field assays, and calls for additional steps to account for traceability of such chemical measurements for safeguarding reliability concerns. Hence, the assessment that chemical metrology is still evolving.

Occupational safety and health, green chemistry, and sustainability: a review of areas of convergence.

PubMed

Schulte, Paul A; McKernan, Lauralynn T; Heidel, Donna S; Okun, Andrea H; Dotson, Gary Scott; Lentz, Thomas J; Geraci, Charles L; Heckel, Pamela E; Branche, Christine M

2013-04-15

With increasing numbers and quantities of chemicals in commerce and use, scientific attention continues to focus on the environmental and public health consequences of chemical production processes and exposures. Concerns about environmental stewardship have been gaining broader traction through emphases on sustainability and "green chemistry" principles. Occupational safety and health has not been fully promoted as a component of environmental sustainability. However, there is a natural convergence of green chemistry/sustainability and occupational safety and health efforts. Addressing both together can have a synergistic effect. Failure to promote this convergence could lead to increasing worker hazards and lack of support for sustainability efforts. The National Institute for Occupational Safety and Health has made a concerted effort involving multiple stakeholders to anticipate and identify potential hazards associated with sustainable practices and green jobs for workers. Examples of potential hazards are presented in case studies with suggested solutions such as implementing the hierarchy of controls and prevention through design principles in green chemistry and green building practices. Practical considerations and strategies for green chemistry, and environmental stewardship could benefit from the incorporation of occupational safety and health concepts which in turn protect affected workers.

The physics and chemistry behind the bubbling properties of champagne and sparkling wines: a state-of-the-art review.

PubMed

Liger-Belair, Gérard

2005-04-20

In this review, the latest results about the chemical physics behind the bubbling properties of Champagne and sparkling wines are collected and fully illustrated. The chemistry of carbon dioxide molecules dissolved into the liquid matrix (section 2) is presented, as are the three main steps of a fleeting bubble's life, that is, the bubble nucleation on tiny particles stuck on the glass wall (section 3), the bubble ascent and growth through the liquid matrix (section 4), and the bursting of bubbles at the liquid surface (section 5), which constitutes the most intriguing, functional, and visually appealing step.

Simulation of the 21 August 2017 Solar Eclipse Using the Whole Atmosphere Community Climate Model-eXtended

NASA Astrophysics Data System (ADS)

McInerney, Joseph M.; Marsh, Daniel R.; Liu, Han-Li; Solomon, Stanley C.; Conley, Andrew J.; Drob, Douglas P.

2018-05-01

We performed simulations of the atmosphere-ionosphere response to the solar eclipse of 21 August 2017 using the Whole Atmosphere Community Climate Model-eXtended (WACCM-X v. 2.0) with a fully interactive ionosphere and thermosphere. Eclipse simulations show temperature changes in the path of totality up to -3 K near the surface, -1 K at the stratopause, ±4 K in the mesosphere, and -40 K in the thermosphere. In the F region ionosphere, electron density is depleted by about 55%. Both the temperature and electron density exhibit global effects in the hours following the eclipse. There are also significant effects on stratosphere-mesosphere chemistry, including an increase in ozone by nearly a factor of 2 at 65 km. Dynamical impacts of the eclipse in the lower atmosphere appear to propagate to the upper atmosphere. This study provides insight into coupled eclipse effects through the entire atmosphere from the surface through the ionosphere.

Making hybrid [n]-rotaxanes as supramolecular arrays of molecular electron spin qubits

PubMed Central

Fernandez, Antonio; Ferrando-Soria, Jesus; Pineda, Eufemio Moreno; Tuna, Floriana; Vitorica-Yrezabal, Iñigo J.; Knappke, Christiane; Ujma, Jakub; Muryn, Christopher A.; Timco, Grigore A.; Barran, Perdita E.; Ardavan, Arzhang; Winpenny, Richard E.P.

2016-01-01

Quantum information processing (QIP) would require that the individual units involved—qubits—communicate to other qubits while retaining their identity. In many ways this resembles the way supramolecular chemistry brings together individual molecules into interlocked structures, where the assembly has one identity but where the individual components are still recognizable. Here a fully modular supramolecular strategy has been to link hybrid organic–inorganic [2]- and [3]-rotaxanes into still larger [4]-, [5]- and [7]-rotaxanes. The ring components are heterometallic octanuclear [Cr7NiF8(O2CtBu)16]– coordination cages and the thread components template the formation of the ring about the organic axle, and are further functionalized to act as a ligand, which leads to large supramolecular arrays of these heterometallic rings. As the rings have been proposed as qubits for QIP, the strategy provides a possible route towards scalable molecular electron spin devices for QIP. Double electron–electron resonance experiments demonstrate inter-qubit interactions suitable for mediating two-qubit quantum logic gates. PMID:26742716

Making hybrid [n]-rotaxanes as supramolecular arrays of molecular electron spin qubits.

PubMed

Fernandez, Antonio; Ferrando-Soria, Jesus; Pineda, Eufemio Moreno; Tuna, Floriana; Vitorica-Yrezabal, Iñigo J; Knappke, Christiane; Ujma, Jakub; Muryn, Christopher A; Timco, Grigore A; Barran, Perdita E; Ardavan, Arzhang; Winpenny, Richard E P

2016-01-08

Quantum information processing (QIP) would require that the individual units involved--qubits--communicate to other qubits while retaining their identity. In many ways this resembles the way supramolecular chemistry brings together individual molecules into interlocked structures, where the assembly has one identity but where the individual components are still recognizable. Here a fully modular supramolecular strategy has been to link hybrid organic-inorganic [2]- and [3]-rotaxanes into still larger [4]-, [5]- and [7]-rotaxanes. The ring components are heterometallic octanuclear [Cr7NiF8(O2C(t)Bu)16](-) coordination cages and the thread components template the formation of the ring about the organic axle, and are further functionalized to act as a ligand, which leads to large supramolecular arrays of these heterometallic rings. As the rings have been proposed as qubits for QIP, the strategy provides a possible route towards scalable molecular electron spin devices for QIP. Double electron-electron resonance experiments demonstrate inter-qubit interactions suitable for mediating two-qubit quantum logic gates.

Near-Field Scanning Optical Microscopy of Soft, Biological, or Rough Objects in Aqueous Environment: Challenges and some Remedies to Circumvent

NASA Technical Reports Server (NTRS)

Vikram, C. S.; Witherow, W. K.

1999-01-01

Near-field scanning optical microscopy is an established technique for sub-wavelength spatial resolution in imaging, spectroscopy, material science, surface chemistry, polarimetry, etc. A significant amount of confidence has been established for thin hard specimens in air. However when soft, biological, rough, in aqueous environment object, or a combination is involved, the progress has been slow. The tip-sample mechanical interaction, heat effects to sample, drag effects to the probe, difficulty in controlling tip-sample separation in case of rough objects, light scattering from sample thickness, etc. create problems. Although these problems are not even fully understood, there have been attempts to study them with the aim of performing reliable operations. In this review we describe these attempts. Starting with general problems encountered, various effects like polarization, thermal, and media are covered. The roles of independent tip-sample distance control tools in the relevant situations are then described. Finally progress in fluid cell aspect has been summarized.

Label-free imaging of gold nanoparticles in single live cells by photoacoustic microscopy

NASA Astrophysics Data System (ADS)

Tian, Chao; Qian, Wei; Shao, Xia; Xie, Zhixing; Cheng, Xu; Liu, Shengchun; Cheng, Qian; Liu, Bing; Wang, Xueding

2016-03-01

Gold nanoparticles (AuNPs) have been extensively explored as a model nanostructure in nanomedicine and have been widely used to provide advanced biomedical research tools in diagnostic imaging and therapy. Due to the necessity of targeting AuNPs to individual cells, evaluation and visualization of AuNPs in the cellular level is critical to fully understand their interaction with cellular environment. Currently imaging technologies, such as fluorescence microscopy and transmission electron microscopy all have advantages and disadvantages. In this paper, we synthesized AuNPs by femtosecond pulsed laser ablation, modified their surface chemistry through sequential bioconjugation, and targeted the functionalized AuNPs with individual cancer cells. Based on their high optical absorption contrast, we developed a novel, label-free imaging method to evaluate and visualize intracellular AuNPs using photoacoustic microscopy (PAM). Preliminary study shows that the PAM imaging technique is capable of imaging cellular uptake of AuNPs in vivo at single-cell resolution, which provide an important tool for the study of AuNPs in nanomedicine.

Bacterial Interactions with CdSe Quantum Dots

NASA Astrophysics Data System (ADS)

Holden, P.; Nadeau, J. L.; Kumar, A.; Clarke, S.; Priester, J. H.; Stucky, G. D.

2007-12-01

Cadmium selenide quantum dots (QDs) are semiconductor nanoparticles that are manufactured for biomedical imaging, photovoltaics, and other applications. While metallic nanoparticles can be made biotically by bacteria and fungi, and thus occur in nature, the fate of either natural or engineered QDs and relationships to nanoparticle size, conjugate and biotic conditions are mostly unknown. Working with several different bacterial strains and QDs of different sizes and conjugate chemistries, including QDs synthesized by a Fusarium fungal strain, we show that QDs can enter cells through specfic receptor-mediated processes, that QDs are broken down by bacteria during cell association, and that toxicity to cells is much like that imposed by Cd(II) ions. The mechanisms of entry and toxicity are not fully understood, but preliminary evidence suggests that electron transfer between cells and QDs occurs. Also, cell membranes are compromised, indicating oxidative stress is occurring. Results with planktonic and biofilm bacteria are similar, but differently, biofilms tend to accumulate Cd(II) associated with QD treatments.

Dynamic combinatorial libraries: new opportunities in systems chemistry.

PubMed

Hunt, Rosemary A R; Otto, Sijbren

2011-01-21

Combinatorial chemistry is a tool for selecting molecules with special properties. Dynamic combinatorial chemistry started off aiming to be just that. However, unlike ordinary combinatorial chemistry, the interconnectedness of dynamic libraries gives them an extra dimension. An understanding of these molecular networks at systems level is essential for their use as a selection tool and creates exciting new opportunities in systems chemistry. In this feature article we discuss selected examples and considerations related to the advanced exploitation of dynamic combinatorial libraries for their originally conceived purpose of identifying strong binding interactions. Also reviewed are examples illustrating a trend towards increasing complexity in terms of network behaviour and reversible chemistry. Finally, new applications of dynamic combinatorial chemistry in self-assembly, transport and self-replication are discussed.

HD 209458b in new light: evidence of nitrogen chemistry, patchy clouds and sub-solar water

NASA Astrophysics Data System (ADS)

MacDonald, Ryan J.; Madhusudhan, Nikku

2017-08-01

Interpretations of exoplanetary transmission spectra have been undermined by apparent obscuration due to clouds/hazes. Debate rages on whether weak H2O features seen in exoplanet spectra are due to clouds or inherently depleted oxygen. Assertions of solar H2O abundances have relied on making a priori model assumptions, for example, chemical/radiative equilibrium. In this work, we attempt to address this problem with a new retrieval paradigm for transmission spectra. We introduce poseidon, a two-dimensional atmospheric retrieval algorithm including generalized inhomogeneous clouds. We demonstrate that this prescription allows one to break vital degeneracies between clouds and prominent molecular abundances. We apply poseidon to the best transmission spectrum presently available, for the hot Jupiter HD 209458b, uncovering new insights into its atmosphere at the day-night terminator. We extensively explore the parameter space with an unprecedented 108 models, spanning the continuum from fully cloudy to cloud-free atmospheres, in a fully Bayesian retrieval framework. We report the first detection of nitrogen chemistry (NH3 and/or HCN) in an exoplanet atmosphere at 3.7-7.7σ confidence, non-uniform cloud coverage at 4.5-5.4σ, high-altitude hazes at >3σ and sub-solar H2O at ≳3-5σ, depending on the assumed cloud distribution. We detect NH3 at 3.3σ, and 4.9σ for fully cloudy and cloud-free scenarios, respectively. For the model with the highest Bayesian evidence, we constrain H2O at 5-15 ppm (0.01-0.03) × solar and NH3 at 0.01-2.7 ppm, strongly suggesting disequilibrium chemistry and cautioning against equilibrium assumptions. Our results herald a new promise for retrieving cloudy atmospheres using high-precision Hubble Space Telescope and James Webb Space Telescope spectra.

A Novel Course of Chemistry as a Scientific Discipline: How Do Prospective Teachers Perceive Nature of Chemistry through Visits to Research Groups?

ERIC Educational Resources Information Center

Vesterinen, Veli-Matti; Aksela, Maija

2009-01-01

To achieve sufficient pedagogical content knowledge on nature of chemistry related issues, teachers need structured opportunities for reflection and discussion. One way to provide those opportunities is through teacher-scientist interaction. This study is based on reflective essays of thirty prospective teachers who participated in a new course…

Chairs!: A Mobile Game for Organic Chemistry Students to Learn the Ring Flip of Cyclohexane

ERIC Educational Resources Information Center

Winter, Julia; Wentzel, Michael; Ahluwalia, Sonia

2016-01-01

The hallmark of game-based learning is that students discover concepts through trial and error as they play. With the digital landscape in higher education shifting to mobile-first, new tools for learning chemistry are both possible and needed. Interactive games for chemistry bring intuitive content directly to students through their devices. The…

Based on a True Story: Using Movies as Source Material for General Chemistry Reports

ERIC Educational Resources Information Center

Griep, Mark A.; Mikasen, Marjorie L.

2005-01-01

The story to improve student enthusiasm for writing reports about the chemistry behind events reported in the news and movies were chosen as the source material. The use of movies in the chemical classroom helps an instructor move the subject of chemistry from abstract, general themes to the personal and subjective arena of human interactions.

A Supramolecular Approach to Medicinal Chemistry: Medicine Beyond the Molecule

NASA Astrophysics Data System (ADS)

Smith, David K.

2005-03-01

This article focuses on the essential roles played by intermolecular forces in mediating the interactions between chemical molecules and biological systems. Intermolecular forces constitute a key topic in chemistry programs, yet can sometimes seem disconnected from real-life applications. However, by taking a "supramolecular" view of medicinal chemistry and focusing on interactions between molecules, it is possible to come to a deeper understanding of recent developments in medicine. This allows us to gain a real insight into the interface between biology and chemistry—an interdisciplinary area that is crucial for the development of modern medicinal products. This article emphasizes a conceptual view of medicinal chemistry, which has important implications for the future, as the supramolecular approach to medicinal-chemistry products outlined here is rapidly allowing nanotechnology to converge with medicine. In particular, this article discusses recent developments including the rational design of drugs such as Relenza and Tamiflu, the mode of action of vancomycin, and the mechanism by which bacteria develop resistance, drug delivery using cyclodextrins, and the importance of supramolecular chemistry in understanding protein aggregation diseases such as Alzheimer's and Creutzfield Jacob. The article also indicates how taking a supramolecular approach will enable the development of new nanoscale medicines.

Nuclear chemistry. Annual report, 1974

DOE Office of Scientific and Technical Information (OSTI.GOV)

Conzett, H.E.; Edelstein, N.M.; Tsang, C.F.

1975-07-01

The 1974 Nuclear Chemistry Annual Report contains information on research in the following areas: nuclear science (nuclear spectroscopy and radioactivity, nuclear reactions and scattering, nuclear theory); chemical and atomic physics (heavy ion-induced atomic reactions, atomic and molecular spectroscopy, photoelectron spectroscopy and hyperfine interactions); physical, inorganic, and analytical chemistry (x-ray crystallography, physical and inorganic chemistry, geochemistry); and instrumentation. Thesis abstracts, 1974 publication titles, and an author index are also included. Papers having a significant amount of information are listed separately by title. (RWR)

Combining ANOVA-PCA with POCHEMON to analyse micro-organism development in a polymicrobial environment.

PubMed

Geurts, Brigitte P; Neerincx, Anne H; Bertrand, Samuel; Leemans, Manja A A P; Postma, Geert J; Wolfender, Jean-Luc; Cristescu, Simona M; Buydens, Lutgarde M C; Jansen, Jeroen J

2017-04-22

Revealing the biochemistry associated to micro-organismal interspecies interactions is highly relevant for many purposes. Each pathogen has a characteristic metabolic fingerprint that allows identification based on their unique multivariate biochemistry. When pathogen species come into mutual contact, their co-culture will display a chemistry that may be attributed both to mixing of the characteristic chemistries of the mono-cultures and to competition between the pathogens. Therefore, investigating pathogen development in a polymicrobial environment requires dedicated chemometric methods to untangle and focus upon these sources of variation. The multivariate data analysis method Projected Orthogonalised Chemical Encounter Monitoring (POCHEMON) is dedicated to highlight metabolites characteristic for the interaction of two micro-organisms in co-culture. However, this approach is currently limited to a single time-point, while development of polymicrobial interactions may be highly dynamic. A well-known multivariate implementation of Analysis of Variance (ANOVA) uses Principal Component Analysis (ANOVA-PCA). This allows the overall dynamics to be separated from the pathogen-specific chemistry to analyse the contributions of both aspects separately. For this reason, we propose to integrate ANOVA-PCA with the POCHEMON approach to disentangle the pathogen dynamics and the specific biochemistry in interspecies interactions. Two complementary case studies show great potential for both liquid and gas chromatography - mass spectrometry to reveal novel information on chemistry specific to interspecies interaction during pathogen development. Copyright © 2017 The Author(s). Published by Elsevier B.V. All rights reserved.

An investigation of communication patterns and strategies between international teaching assistants and undergraduate students in university-level science labs

NASA Astrophysics Data System (ADS)

Gourlay, Barbara Elas

This research project investigates communication between international teaching assistants and their undergraduate students in university-level chemistry labs. During the fall semester, introductory-level chemistry lab sections of three experienced non-native speaking teaching assistants and their undergraduate students were observed. Digital audio and video recordings documented fifteen hours of lab communication, focusing on the activities and interactions in the first hour of the chemistry laboratory sessions. In follow-up one-on-one semi-structured interviews, the participants (undergraduates, teaching assistants, and faculty member) reviewed interactions and responded to a 10-item, 7-point Likert-scaled interview. Interactions were classified into success categories based on participants' opinions. Quantitative and qualitative data from the observations and interviews guided the analysis of the laboratory interactions, which examined patterns of conversational listening. Analysis of laboratory communication reveals that undergraduates initiated nearly two-thirds of laboratory communication, with three-fourths of interactions less than 30 seconds in duration. Issues of gender and topics of interaction activity were also explored. Interview data identified that successful undergraduate-teaching assistant communication in interactive science labs depends on teaching assistant listening comprehension skills to interpret and respond successfully to undergraduate questions. Successful communication in the chemistry lab depended on the coordination of visual and verbal sources of information. Teaching assistant responses that included explanations and elaborations were also seen as positive features in the communicative exchanges. Interaction analysis focusing on the listening comprehension demands placed on international teaching assistants revealed that undergraduate-initiated questions often employ deixis (exophoric reference), requiring teaching assistants to demonstrate skills at disambiguating undergraduate discourse. Interaction analysis reinforced that successful undergraduate-teaching assistant communication depends on the coordination of verbal and visual channels of communication, with the physical objects of the chemistry lab environment playing a pivotal role in expressing information and in mutual understanding. These results have implications for the evaluation of English proficiency and the preparation of non-native speaking teaching assistants by pointing out that teaching assistant listening comprehension skills and the use of contextual artifacts contribute to successful communication and are areas that, to date, have been underrepresented in the research literature on international teaching assistant communication.

Interfacing Nanoparticles and Biology: New Strategies for Biomedicine

PubMed Central

Tonga, Gulen Yesilbag; Saha, Krishnendu; Rotello, Vincent M.

2014-01-01

The exterior surface of nanoparticles (NPs) dictates the behavior of these systems with the outside world. Understanding the interactions of NP surface functionality with biosystems enables the design and fabrication of effective platforms for therapeutics, diagnostics, and imaging agents. In this review, we highlight the role of chemistry in the engineering of nanomaterials, focusing on the fundamental role played by surface chemistry in controlling the interaction of NPs with proteins and cells. PMID:24105763

Time-Filtered Navier-Stokes Approach and Emulation of Turbulence-Chemistry Interaction

NASA Technical Reports Server (NTRS)

Liu, Nan-Suey; Wey, Thomas; Shih, Tsan-Hsing

2013-01-01

This paper describes the time-filtered Navier-Stokes approach capable of capturing unsteady flow structures important for turbulent mixing and an accompanying subgrid model directly accounting for the major processes in turbulence-chemistry interaction. They have been applied to the computation of two-phase turbulent combustion occurring in a single-element lean-direct-injection combustor. Some of the preliminary results from this computational effort are presented in this paper.

Colloidal characterization of silicon nitride and silicon carbide

NASA Technical Reports Server (NTRS)

Feke, Donald L.

1986-01-01

The colloidal behavior of aqueous ceramic slips strongly affects the forming and sintering behavior and the ultimate mechanical strength of the final ceramic product. The colloidal behavior of these materials, which is dominated by electrical interactions between the particles, is complex due to the strong interaction of the solids with the processing fluids. A surface titration methodology, modified to account for this interaction, was developed and used to provide fundamental insights into the interfacial chemistry of these systems. Various powder pretreatment strategies were explored to differentiate between true surface chemistry and artifacts due to exposure history. The colloidal behavior of both silicon nitride and carbide is dominated by silanol groups on the powder surfaces. However, the colloid chemistry of silicon nitride is apparently influenced by an additional amine group. With the proper powder treatments, silicon nitride and carbide powder can be made to appear colloidally equivalent. The impact of these results on processing control will be discussed.

Contribution of Surface Chemistry to the Shear Thickening of Silica Nanoparticle Suspensions.

PubMed

Yang, Wufang; Wu, Yang; Pei, Xiaowei; Zhou, Feng; Xue, Qunji

2017-01-31

Shear thickening is a general process crucial for many processed products ranging from food and personal care to pharmaceuticals. Theoretical calculations and mathematical simulations of hydrodynamic interactions and granular-like contacts have proved that contact forces between suspended particles dominate the rheological characteristic of colloidal suspensions. However, relevant experimental studies are very rare. This study was conducted to reveal the influence of nanoparticle (NP) interactions on the rheological behavior of shear-thickening fluids (STFs) by changing the colloidal surface chemistries. Silica NPs with various surface chemical compositions are fabricated and used to prepare dense suspensions. Rheological experiments are conducted to determine the influence of NP interactions on corresponding dense suspension systems. The results suggest that the surface chemistries of silica NPs determine the rheological behavior of dense suspensions, including shear-thickening behavior, onset stress, critical volume fraction, and jamming volume fraction. This study provides useful reference for designing effective STFs and regulating their characteristics.

Monte Carlo simulation of a near-continuum shock-shock interaction problem

NASA Technical Reports Server (NTRS)

Carlson, Ann B.; Wilmoth, Richard G.

1992-01-01

A complex shock interaction is calculated with direct simulation Monte Carlo (DSMC). The calculation is performed for the near-continuum flow produced when an incident shock impinges on the bow shock of a 0.1 in. radius cowl lip for freestream conditions of approximately Mach 15 and 35 km altitude. Solutions are presented both for a full finite-rate chemistry calculation and for a case with chemical reactions suppressed. In each case, both the undisturbed flow about the cowl lip and the full shock interaction flowfields are calculated. Good agreement has been obtained between the no-chemistry simulation of the undisturbed flow and a perfect gas solution obtained with the viscous shock-layer method. Large differences in calculated surface properties when different chemical models are used demonstrate the necessity of adequately representing the chemistry when making surface property predictions. Preliminary grid refinement studies make it possible to estimate the accuracy of the solutions.

Integrated Meteorology and Chemistry Modeling: Evaluation and Research Needs

EPA Science Inventory

Over the past decade several online integrated atmospheric chemical-transport and meteorology modeling systems with varying levels of interactions among different atmospheric processes have been developed. A variety of approaches to meteorology-chemistry integration with differe...

Is there a field-theoretic explanation for precursor biopolymers?

PubMed

Rosen, Gerald

2002-08-01

A Hu-Barkana-Gruzinov cold dark matter scalar field phi may enter a weak isospin invariant derivative interaction that causes the flow of right-handed electrons to align parallel to (inverted delta phi). Hence, in the outer regions of galaxies where (inverted delta phi) is large, as in galactic halos, the derivative interaction may induce a chirality-imbued quantum chemistry. Such a chirality-imbued chemistry would in turn be conducive to the formation of abundant precursor biopolymers on interstellar dust grains, comets and meteors in galactic halo regions, with subsequent delivery to planets in the inner galactic regions where phi and (inverted delta phi) are concomitantly near zero and left-right symmetric terrestrial quantum chemistry prevails.

From supramolecular chemistry towards constitutional dynamic chemistry and adaptive chemistry.

PubMed

Lehn, Jean-Marie

2007-02-01

Supramolecular chemistry has developed over the last forty years as chemistry beyond the molecule. Starting with the investigation of the basis of molecular recognition, it has explored the implementation of molecular information in the programming of chemical systems towards self-organisation processes, that may occur either on the basis of design or with selection of their components. Supramolecular entities are by nature constitutionally dynamic by virtue of the lability of non-covalent interactions. Importing such features into molecular chemistry, through the introduction of reversible bonds into molecules, leads to the emergence of a constitutional dynamic chemistry, covering both the molecular and supramolecular levels. It considers chemical objects and systems capable of responding to external solicitations by modification of their constitution through component exchange or reorganisation. It thus opens the way towards an adaptive and evolutive chemistry, a further step towards the chemistry of complex matter.

Investigation of Fully Three-Dimensional Helical RF Field Effects on TWT Beam/Circuit Interaction

NASA Technical Reports Server (NTRS)

Kory, Carol L.

2000-01-01

A fully three-dimensional (3D), time-dependent, helical traveling wave-tube (TWT) interaction model has been developed using the electromagnetic particle-in-cell (PIC) code MAFIA. The model includes a short section of helical slow-wave circuit with excitation fed by RF input/output couplers, and electron beam contained by periodic permanent magnet (PPM) focusing. All components of the model are simulated in three dimensions allowing the effects of the fully 3D helical fields on RF circuit/beam interaction to be investigated for the first time. The development of the interaction model is presented, and predicted TWT performance using 2.5D and 3D models is compared to investigate the effect of conventional approximations used in TWT analyses.

The effect of participation in an extended inquiry project on general chemistry student laboratory interactions, confidence, and process skills

NASA Astrophysics Data System (ADS)

Krystyniak, Rebecca A.

2001-12-01

This study explored the effect of participation by second-semester general chemistry students in an extended open-inquiry laboratory investigation on their use of science process skills and confidence in performing specific aspects of laboratory investigations. In addition, verbal interactions of a student lab team among team members and with their instructor over three open-inquiry laboratory sessions and two non-inquiry sessions were investigated. Instruments included the Test of Integrated Skills (TIPS), a 36-item multiple-choice instrument, and the Chemistry Laboratory Survey (CLS), a researcher co-designed 20-item 8-point instrument. Instruments were administered at the beginning and close of the semester to 157 second-semester general chemistry students at the two universities; students at only one university participated in open-inquiry activity. A MANCOVA was performed to investigate relationships among control and experimental students, TIPS, and CLS post-test scores. Covariates were TIPS and CLS pre-test scores and prior high school and college science experience. No significant relationships were found. Wilcoxen analyses indicated both groups showed increase in confidence; experimental-group students with below-average TIPS pre-test scores showed a significant increase in science process skills. Transcribed audio tapes of all laboratory-based verbal interactions were analyzed. Coding categories, developed using the constant comparison method, led to an inter-rater reliability of .96. During open-inquiry activities, the lab team interacted less often, sought less guidance from their instructor, and talked less about chemistry concepts than during non-inquiry activities. Evidence confirmed that students used science process skills and engaged in higher-order thinking during both types of activities. A four-student focus shared their experiences with open-inquiry activities, indicating that they enjoyed the experience, viewed it as worthwhile, and believed it helped them gain understanding of the nature of chemistry research. Research results indicate that participation in open-inquiry laboratory increases student confidence and, for some students, the ability to use science process skills. Evidence documents differences in student laboratory interactions and behavior that are attributable to the type of laboratory experience. Further research into aspects of open-inquiry laboratory experiences is recommended.

Feedbacks between air pollution and weather, part 2: Effects on chemistry

NASA Astrophysics Data System (ADS)

Makar, P. A.; Gong, W.; Hogrefe, C.; Zhang, Y.; Curci, G.; Žabkar, R.; Milbrandt, J.; Im, U.; Balzarini, A.; Baró, R.; Bianconi, R.; Cheung, P.; Forkel, R.; Gravel, S.; Hirtl, M.; Honzak, L.; Hou, A.; Jiménez-Guerrero, P.; Langer, M.; Moran, M. D.; Pabla, B.; Pérez, J. L.; Pirovano, G.; San José, R.; Tuccella, P.; Werhahn, J.; Zhang, J.; Galmarini, S.

2015-08-01

Fully-coupled air-quality models running in ;feedback; and ;no-feedback; configurations were compared against each other and observation network data as part of Phase 2 of the Air Quality Model Evaluation International Initiative. In the ;no-feedback; mode, interactions between meteorology and chemistry through the aerosol direct and indirect effects were disabled, with the models reverting to climatologies of aerosol properties, or a no-aerosol weather simulation, while in the ;feedback; mode, the model-generated aerosols were allowed to modify the models' radiative transfer and/or cloud formation processes. Annual simulations with and without feedbacks were conducted for domains in North America for the years 2006 and 2010, and for Europe for the year 2010. Comparisons against observations via annual statistics show model-to-model variation in performance is greater than the within-model variation associated with feedbacks. However, during the summer and during intense emission events such as the Russian forest fires of 2010, feedbacks have a significant impact on the chemical predictions of the models. The aerosol indirect effect was usually found to dominate feedbacks compared to the direct effect. The impacts of direct and indirect effects were often shown to be in competition, for predictions of ozone, particulate matter and other species. Feedbacks were shown to result in local and regional shifts of ozone-forming chemical regime, between NOx- and VOC-limited environments. Feedbacks were shown to have a substantial influence on biogenic hydrocarbon emissions and concentrations: North American simulations incorporating both feedbacks resulted in summer average isoprene concentration decreases of up to 10%, while European direct effect simulations during the Russian forest fire period resulted in grid average isoprene changes of -5 to +12.5%. The atmospheric transport and chemistry of large emitting sources such as plumes from forest fires and large cities were shown to be strongly impacted by the presence or absence of feedback mechanisms in the model simulations. Summertime model performance for ozone and other gases was improved through the inclusion of indirect effect feedbacks, while performance for particulate matter was degraded, suggesting that current parameterizations for in- and below cloud processes, once the cloud locations become more directly influenced by aerosols, may over- or under-predict the strength of these processes. Process parameterization-level comparisons of fully coupled feedback models are therefore recommended for future work, as well as further studies using these models for the simulations of large scale urban/industrial and/or forest fire plumes.

Application of Chemistry in Materials Research at NASA GRC

NASA Technical Reports Server (NTRS)

Kavandi, Janet L.

2016-01-01

Overview of NASA GRC Materials Development. New materials enabled by new chemistries offering unique properties and chemical processing techniques. Durability of materials in harsh environments requires understanding and modeling of chemical interaction of materials with the environment.

Testing the Vibrational Theory of Olfaction: A Bio-Organic Chemistry Laboratory Experiment Using Hooke's Law and Chirality

ERIC Educational Resources Information Center

Muthyala, Rajeev S.; Butani, Deepali; Nelson, Michelle; Tran, Kiet

2017-01-01

Sense of smell is one of the important senses that enables us to interact with our environment. The molecular basis of olfactory signal transduction is a fascinating area for organic chemistry educators to explore in terms of developing undergraduate laboratory activities at the interface of chemistry and biology. In this paper, a guided-inquiry…

Picking a Fight with Water, and Water Lost ... an Electron

NASA Astrophysics Data System (ADS)

Herr, Jonathan D.

The global need for energy is increasing, as is the importance of producing energy by green and renewable methodologies. This document outlines a research program dedicated to investigating a possible source for this form of energy generation and storage: solar fuels. The photon-induced splitting of water into molecular hydrogen and oxygen is currently hindered by large overpotentials from the oxidation half-reaction of water-splitting. This study concentrated on fundamental models of water-spitting chemistry, using a physical and computational chemistry analysis. The oxidation was first explored via ab initio electronic structure calculations of bare cationic water clusters, comprised of 2 to 21 molecules, in order to determine key electronic interactions that facilitate oxidation. Deeper understanding of these interactions could serve as guides for the development of viable water oxidation catalysts (WOC) designed to reduce overpotentials. The cationic water cluster study was followed by an investigation into hydrated copper (I) clusters, which acted as precursor models for real WOCs. Analyzing how the copper ion perturbed the properties of water clusters led to important electronic considerations for the development of WOCs, such as copper-water interactions that go beyond simple electrostatics. The importance of diagnostic thermodynamic properties, as well as anharmonic characteristics being persistent throughout oxidized water clusters, necessitated the use of quantum and classical molecular dynamics (MD) routines. Therefore, two new methods for accelerating computationally demanding classical and quantum MD methods were developed to increase their accessibility. The first method utilized a new form of electronic extrapolation - a linear prediction routine incorporating a Burg minimization - to decrease the iterations required for solving the electronic equations throughout the dynamics. The second method utilized a multiple-timestepping description of the potential energy term in the path integral molecular dynamics (PIMD) formalism. This method led to reductions of computational time by allowing the use of less computationally laborious methods for portions of the simulation and resulted in negligible increase of error. The determination of the fundamental driving forces within water oxidation and the development of acceleration techniques for important electronic structure methods will help drive progress into fully solar-initiated water oxidation.

Evaluation of mean climate in a chemistry-climate model simulation

NASA Astrophysics Data System (ADS)

Hong, S.; Park, H.; Wie, J.; Park, R.; Lee, S.; Moon, B. K.

2017-12-01

Incorporation of the interactive chemistry is essential for understanding chemistry-climate interactions and feedback processes in climate models. Here we assess a newly developed chemistry-climate model (GRIMs-Chem), which is based on the Global/Regional Integrated Model system (GRIMs) including the aerosol direct effect as well as stratospheric linearized ozone chemistry (LINOZ). We conducted GRIMs-Chem with observed sea surface temperature during the period of 1979-2010, and compared the simulation results with observations and also with CMIP models. To measure the relative performance of our model, we define the quantitative performance metric using the Taylor diagram. This metric allow us to assess overall features in simulating multiple variables. Overall, our model better reproduce the zonal mean spatial pattern of temperature, horizontal wind, vertical motion, and relative humidity relative to other models. However, the model did not produce good simulations at upper troposphere (200 hPa). It is currently unclear which model processes are responsible for this. AcknowledgementsThis research was supported by the Korea Ministry of Environment (MOE) as "Climate Change Correspondence Program."

Scaffolded Semi-Flipped General Chemistry Designed to Support Rural Students' Learning

ERIC Educational Resources Information Center

Lenczewski, Mary S.

2016-01-01

Students who lack academic maturity can sometimes feel overwhelmed in a fully flipped classroom. Here an alternative, the Semi-Flipped method, is discussed. Rural students, who face unique challenges in transitioning from high school learning to college-level learning, can particularly profit from the use of the Semi-Flipped method in the General…

Low Density Real Gas Flows About Hypersonic Vehicles.

DTIC Science & Technology

1991-11-01

equations with fully-coupled finite rate air chemistry. The development of the HYLDA code was motivated by the difficulty of current wind tunnel...2ps,,.,, - psj = , (3-30) PN. 2pNwa - pNead u Uadj v Vadj w T Wadj bc 2TLMau - TadJ where PS4 -- PSj if noncatalytic wall = calculated if catalytic wall

Formation of Glycerol through Hydrogenation of CO Ice under Prestellar Core Conditions

NASA Astrophysics Data System (ADS)

Fedoseev, G.; Chuang, K.-J.; Ioppolo, S.; Qasim, D.; van Dishoeck, E. F.; Linnartz, H.

2017-06-01

Observational studies reveal that complex organic molecules (COMs) can be found in various objects associated with different star formation stages. The identification of COMs in prestellar cores, I.e., cold environments in which thermally induced chemistry can be excluded and radiolysis is limited by cosmic rays and cosmic-ray-induced UV photons, is particularly important as this stage sets up the initial chemical composition from which ultimately stars and planets evolve. Recent laboratory results demonstrate that molecules as complex as glycolaldehyde and ethylene glycol are efficiently formed on icy dust grains via nonenergetic atom addition reactions between accreting H atoms and CO molecules, a process that dominates surface chemistry during the “CO freeze-out stage” in dense cores. In the present study we demonstrate that a similar mechanism results in the formation of the biologically relevant molecule glycerol—HOCH2CH(OH)CH2OH—a three-carbon-bearing sugar alcohol necessary for the formation of membranes of modern living cells and organelles. Our experimental results are fully consistent with a suggested reaction scheme in which glycerol is formed along a chain of radical-radical and radical-molecule interactions between various reactive intermediates produced upon hydrogenation of CO ice or its hydrogenation products. The tentative identification of the chemically related simple sugar glyceraldehyde—HOCH2CH(OH)CHO—is discussed as well. These new laboratory findings indicate that the proposed reaction mechanism holds much potential to form even more complex sugar alcohols and simple sugars.

Numerical Simulation of Hydrogen Air Supersonic Coaxial Jet

NASA Astrophysics Data System (ADS)

Dharavath, Malsur; Manna, Pulinbehari; Chakraborty, Debasis

2017-10-01

In the present study, the turbulent structure of coaxial supersonic H2-air jet is explored numerically by solving three dimensional RANS equations along with two equation k-ɛ turbulence model. Grid independence of the solution is demonstrated by estimating the error distribution using Grid Convergence Index. Distributions of flow parameters in different planes are analyzed to explain the mixing and combustion characteristics of high speed coaxial jets. The flow field is seen mostly diffusive in nature and hydrogen diffusion is confined to core region of the jet. Both single step laminar finite rate chemistry and turbulent reacting calculation employing EDM combustion model are performed to find the effect of turbulence-chemistry interaction in the flow field. Laminar reaction predicts higher H2 mol fraction compared to turbulent reaction because of lower reaction rate caused by turbulence chemistry interaction. Profiles of major species and temperature match well with experimental data at different axial locations; although, the computed profiles show a narrower shape in the far field region. These results demonstrate that standard two equation class turbulence model with single step kinetics based turbulence chemistry interaction can describe H2-air reaction adequately in high speed flows.

Chemistry-Climate Interactions in the GISS GCM. Part 1; Tropospheric Chemistry Model Description and Evaluation

NASA Technical Reports Server (NTRS)

Shindell, Drew T.; Grenfell, J. Lee; Rind, David; Price, Colin; Grewe, Volker; Hansen, James E. (Technical Monitor)

2001-01-01

A tropospheric chemistry module has been developed for use within the Goddard Institute for Space Studies (GISS) general circulation model (GCM) to study interactions between chemistry and climate change. The model uses a simplified chemistry scheme based on CO-NOx-CH4 chemistry, and also includes a parameterization for emissions of isoprene, the most important non-methane hydrocarbon. The model reproduces present day annual cycles and mean distributions of key trace gases fairly well, based on extensive comparisons with available observations. Examining the simulated change between present day and pre-industrial conditions, we find that the model has a similar response to that seen in other simulations. It shows a 45% increase in the global tropospheric ozone burden, within the 25% - 57% range seen in other studies. Annual average zonal mean ozone increases by more than 125% at Northern Hemisphere middle latitudes near the surface. Comparison of model runs that allow the calculated ozone to interact with the GCM's radiation and meteorology with those that do not shows only minor differences for ozone. The common usage of ozone fields that are not calculated interactively seems to be adequate to simulate both the present day and the pre-industrial ozone distributions. However, use of coupled chemistry does alter the change in tropospheric oxidation capacity, enlarging the overall decrease in OH concentrations from the pre-industrial to the present by about 10% (-5.3% global annual average in uncoupled mode, -5.9% in coupled mode). This indicates that there may be systematic biases in the simulation of the pre-industrial to present day decrease in the oxidation capacity of the troposphere (though a 10% difference is well within the total uncertainty). Global annual average radiative forcing from pre-industrial to present day ozone change is 0.32 W/sq m. The forcing seems to be increased by about 10% when the chemistry is coupled to the GCM. Forcing values greater than 0.8 W/sq m are seen over large areas of the United States, Southern Europe, North Africa, the Middle East, Central Asia, and the Arctic. Radiative forcing is greater than 1.5 W/sq m over parts of these areas during Northern summer Though there are local differences, the radiative forcing is overall in good agreement with the results of other modeling studies in both its magnitude and spatial distribution, demonstrating that the simplified chemistry is adequate for climate studies.

Quantitative functional characterization of conserved molecular interactions in the active site of mannitol 2-dehydrogenase

PubMed Central

Lucas, James E; Siegel, Justin B

2015-01-01

Enzyme active site residues are often highly conserved, indicating a significant role in function. In this study we quantitate the functional contribution for all conserved molecular interactions occurring within a Michaelis complex for mannitol 2-dehydrogenase derived from Pseudomonas fluorescens (pfMDH). Through systematic mutagenesis of active site residues, we reveal that the molecular interactions in pfMDH mediated by highly conserved residues not directly involved in reaction chemistry can be as important to catalysis as those directly involved in the reaction chemistry. This quantitative analysis of the molecular interactions within the pfMDH active site provides direct insight into the functional role of each molecular interaction, several of which were unexpected based on canonical sequence conservation and structural analyses. PMID:25752240

Through the looking glass of a chemistry video game: Evaluating the effects of different MLEs presenting identical content material

NASA Astrophysics Data System (ADS)

Hillman, Dustin S.

The primary goal of this study is to evaluate the effects of different media-based learning environments (MLEs) that present identical chemistry content material. This is done with four different MLEs that utilize some or all components of a chemistry-based media-based prototype video game. Examination of general chemistry student volunteers purposefully randomized to one of four different MLEs did not provide evidence that the higher the level of interactivity resulted in a more effective MLE for the chemistry content. Data suggested that the cognitive load to play the chemistry-based video game may impaired the chemistry content being presented and recalled by the students while the students watching the movie of the chemistry-based video game were able to recall the chemistry content more efficiently. Further studies in this area need to address the overall cognitive load of the different MLEs to potentially better determine what the most effective MLE may be for this chemistry content.

Influence of surface chemistry of carbon materials on their interactions with inorganic nitrogen contaminants in soil and water.

PubMed

Sumaraj; Padhye, Lokesh P

2017-10-01

Inorganic nitrogen contaminants (INC) (NH 4 + , NO 3 - , NO 2 - , NH 3 , NO, NO 2 , and N 2 O) pose a growing risk to the environment, and their remediation methods are highly sought after. Application of carbon materials (CM), such as biochar and activated carbon, to remediate INC from agricultural fields and wastewater treatment plants has gained a significant interest since past few years. Understanding the role of surface chemistry of CM in adsorption of various INC is highly critical to increase adsorption efficiency as well as to assess the long term impact of using these highly recalcitrant CM for remediation of INC. Critical reviews of adsorption studies related to INC have revealed that carbon surface chemistry (surface functional groups, pH, Eh, elemental composition, and mineral content) has significant influence on adsorption of INC. Compared to basic functional groups, oxygen containing surface functional groups have been found to be more influential for adsorption of INC. However, basic sites on carbon materials still play an important role in chemisorption of anionic INC. Apart from surface functional groups, pH, Eh and pH zpc of CM and elemental and mineral composition of its surface are important properties capable of altering INC interactions with CM. This review summarizes our current understanding of INC interactions with CM's surface through the known chemisorption mechanisms: electrostatic interaction, hydrogen bonding, electron donor-acceptor mechanism, hydrophobic and hydrophilic interaction, chemisorption aided by minerals, and interactions influenced by pH and elemental composition. Change in surface chemistry of CM in soil during aging is also discussed. Copyright © 2017 Elsevier Ltd. All rights reserved.

Strategies for Fostering Synergy between Neuroscience Programs and Chemistry Departments

PubMed Central

Ulness, Darin J.; Mach, Julie R.

2011-01-01

The successful model of the Neuroscience Program at Concordia College is used as a source of illustrative examples in a presentation of strategies to foster synergy between neuroscience programs and chemistry departments. Chemistry is an increasing voice in the dialog of modern neuroscience. To be well-prepared to engage in this dialog, students must have strong chemistry training and be comfortable applying it to situations in neuroscience. The strategies presented here are designed to stimulate thought and discussion in the undergraduate neuroscience education community. Hopefully this will lead to greater interaction between chemistry and neuroscience at the undergraduate level in other institutions. PMID:23626488

Development and Application of Asymmetric Organocatalytic Mukaiyama and Vinylogous-Mukaiyama-Type Reactions.

PubMed

Alemán, José; Garrido, Alberto; Fraile, Alberto; Yuste, Francisco; Frias, Maria; Cieslik, Wioleta; Rosado, Anielka

2018-04-23

Organocatalysis is a growing area that is benefiting from advances in many fields. Its implementation has begun in areas such as supramolecular chemistry, organic chemistry and natural product syntheses. While a considerable number of important publications in the field of organocatalytic Mukaiyama-type additions have been reported, they are yet to be fully covered in a review. Therefore, we would like to highlight the applications of various kinds of organocatalysts in Mukaiyama-type reactions, while also including the vinylogous Mukaiyama variant. Herein we describe and discuss the development and current state of the art of the organocatalytic Mukaiyama reaction, vinylogous Mukaiyama and related reactions. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Determination of Quantum Chemistry Based Force Fields for Molecular Dynamics Simulations of Aromatic Polymers

NASA Technical Reports Server (NTRS)

Jaffe, Richard; Langhoff, Stephen R. (Technical Monitor)

1995-01-01

Ab initio quantum chemistry calculations for model molecules can be used to parameterize force fields for molecular dynamics simulations of polymers. Emphasis in our research group is on using quantum chemistry-based force fields for molecular dynamics simulations of organic polymers in the melt and glassy states, but the methodology is applicable to simulations of small molecules, multicomponent systems and solutions. Special attention is paid to deriving reliable descriptions of the non-bonded and electrostatic interactions. Several procedures have been developed for deriving and calibrating these parameters. Our force fields for aromatic polyimide simulations will be described. In this application, the intermolecular interactions are the critical factor in determining many properties of the polymer (including its color).

Organic Carbamates in Drug Design and Medicinal Chemistry

PubMed Central

2016-01-01

The carbamate group is a key structural motif in many approved drugs and prodrugs. There is an increasing use of carbamates in medicinal chemistry and many derivatives are specifically designed to make drug–target interactions through their carbamate moiety. In this Perspective, we present properties and stabilities of carbamates, reagents and chemical methodologies for the synthesis of carbamates, and recent applications of carbamates in drug design and medicinal chemistry. PMID:25565044

Organic carbamates in drug design and medicinal chemistry.

PubMed

Ghosh, Arun K; Brindisi, Margherita

2015-04-09

The carbamate group is a key structural motif in many approved drugs and prodrugs. There is an increasing use of carbamates in medicinal chemistry and many derivatives are specifically designed to make drug-target interactions through their carbamate moiety. In this Perspective, we present properties and stabilities of carbamates, reagents and chemical methodologies for the synthesis of carbamates, and recent applications of carbamates in drug design and medicinal chemistry.

Engaging Participation and Promoting Active Learning through Student Usage of the Internet to Create Notes for General Chemistry in Class

ERIC Educational Resources Information Center

Henry, Renee Monica

2017-01-01

Reported here is a study of an interactive component to General Chemistry I and General Chemistry II where a new pedagogy for taking notes in class was developed. These notes, called key word created class notes, prompted students to locate information using the Internet guided by a key word. Reference Web sites were added to a next generation of…

Chemistry beyond positivism.

PubMed

Brandt, Werner W

2003-05-01

Chemistry is often thought to be quite factual, and therefore might be considered close to the "positivist" ideal of a value-free science. A closer look, however, reveals that the field is coupled to the invisible realm of values, meanings, and purpose in various ways, and chemists interact with that realm loosely and unevenly. Tacit knowledge is one important locus of such interactions. We are concerned in this essay with two questions. What is the nature of the knowledge when we are in the early stages of discovery? and In what ways does the hidden reality we are seeking affect our search for an understanding of it? The first question is partly answered by Polanyi's theory of tacit knowledge, while the second one leads us to realize the limitations of our language when discussing "reality"-or certain chemical experimental results. A strictly positivist approach is of little use, but so is the opposite, the complete disregard of facts. The contrast between positivism and non-formulable aspects of scientific reasoning amounts to a paradox that needs to be analyzed and can lead to a "connected" chemistry. This in turn resembles networks described by Schweber and is more concerned than the chemistry "as it is" with aspects such as the image of chemistry, the challenges chemists face as citizens, and chemistry in liberal education.

Construction of Context-Based Module: How OLED can be used as a Context in High School Chemistry Instruction

NASA Astrophysics Data System (ADS)

Anugrah, I. R.; Mudzakir, A.; Sumarna, O.

2017-09-01

Teaching materials used in Indonesia generally just emphasize remembering skill so that the students’ science literacy is low. Innovation is needed to transform traditional teaching materials so that it can stimulate students’ science literacy, one of which is by context-based approach. This study focused on the construction of context-based module for high school using Organic Light-Emitting Diode (OLED) topics. OLED was chosen because it is an up-to-date topic and relevant to real life. This study used Model of Educational Reconstruction (MER) to reconstruct science content structure about OLED through combining scientist’s perspectives with student’s preconceptions and national curriculum. Literature review of OLED includes its definition, components, characteristics and working principle. Student’s preconceptions about OLED are obtained through interviews. The result shows that student’s preconceptions have not been fully similar with the scientist’s perspective. One of the reasons is that some of the related Chemistry concepts are too complicated. Through curriculum analysis, Chemistry about OLED that are appropriate for high school are Bohr’s atomic theory, redox and organic chemistry including polymers and aromatics. The OLED context and its Chemistry concept were developed into context-based module by adapting science literacy-based learning. This module is expected to increase students’ science literacy performance.

Nuclear magnetic resonance studies of the solvation structures of a high-performance nonaqueous redox flow electrolyte

NASA Astrophysics Data System (ADS)

Deng, Xuchu; Hu, Mary; Wei, Xiaoliang; Wang, Wei; Mueller, Karl T.; Chen, Zhong; Hu, Jian Zhi

2016-03-01

Understanding the solvation structures of electrolytes is important for developing nonaqueous redox flow batteries that hold considerable potential for future large scale energy storage systems. The utilization of an emerging ionic-derivatived ferrocene compound, ferrocenylmethyl dimethyl ethyl ammonium bis(trifluoromethanesulfonyl)imide (Fc1N112-TFSI), has recently overcome the issue of solubility in the supporting electrolyte. In this work, 13C, 1H and 17O NMR investigations were carried out using electrolyte solutions consisting of Fc1N112-TFSI as the solute and the mixed alkyl carbonate as the solvent. It was observed that the spectra of 13C experience changes of chemical shifts while those of 17O undergo linewidth broadening, indicating interactions between solute and solvent molecules. Quantum chemistry calculations of both molecular structures and chemical shifts (13C, 1H and 17O) are performed for interpreting experimental results and for understanding the detailed solvation structures. The results indicate that Fc1N112-TFSI is dissociated at varying degrees in mixed solvent depending on concentrations. At dilute solute concentrations, most Fc1N112+ and TFSI- are fully disassociated with their own solvation shells formed by solvent molecules. At saturated concentration, Fc1N112+-TFSI- contact ion pairs are formed and the solvent molecules are preferentially interacting with the Fc rings rather than interacting with the ionic pendant arm of Fc1N112-TFSI.

International Conference on Low Temperature Chemistry (6th) Held in Chernogolovka, Russia on 27 August - 1 September 2006

DTIC Science & Technology

2006-09-20

The stabilized free radicals FC60 (or FC70) were generated in sold argon by means of chemical reaction of the photogenerated fluorine atoms with...strong electrophile . Using quantum chemistry methods stability and structure of homoleptic Xe-containing molecules XeM2 and MXen with transition metal...apart from the main CH...F interaction, secondary interactions are present in which the fluorine of the chlorine atoms located in the haloform

Materials and Molecular Research Division annual report 1983

DOE Office of Scientific and Technical Information (OSTI.GOV)

Searcy, A.W.; Muller, R.H.; Peterson, C.V.

1984-07-01

Progress is reported in the following fields: materials sciences (metallurgy and ceramics, solid-state physics, materials chemistry), chemical sciences (fundamental interactions, processes and techniques), actinide chemistry, fossil energy, electrochemical energy storage systems, superconducting magnets, semiconductor materials and devices, and work for others. (DLC)

Teaching Ion-Ion, Ion-Dipole, and Dipole-Dipole Interactions

ERIC Educational Resources Information Center

Yoder, Claude H.

1977-01-01

Discusses how electrostatic interactions can be taught quantitatively through Coulomb's Law at a variety of points in a chemistry curriculum. Each type of interaction is shown at both the intramolecular and the inter-"molecular" levels. (MR)

The study of the Cognitive Development of Science Students in Introductory Level Courses.

ERIC Educational Resources Information Center

Griffiths, David H.

Investigated was the assumption that college students are fully capable, by the time they enter college, of operating at the level of formal thought. The subjects selected for this study were students in chemistry and physics courses at a state university and an inner-city community college. Each student was tested with a Piegetian task to…

Enzyme dynamics and engineering: one step at a time.

PubMed

Tokuriki, Nobuhiko; Jackson, Colin J

2014-10-23

Although protein dynamics are accepted as being essential for enzyme function, their effects are not fully understood. In this issue of Chemistry and Biology, Gobeil and coworkers describe how engineered changes in the millisecond motions of a mutant TEM-1 β-lactamase do not significantly affect substrate turnover. This mutational robustness has implications for protein engineering and design strategies.

Fluorescent proteins as efficient tools for evaluating the surface PEGylation of silica nanoparticles

NASA Astrophysics Data System (ADS)

Zhang, Wei; Ma, Minyan; Zhang, Xiao-ai; Zhang, Ze-yu; Saleh, Sayed M.; Wang, Xu-dong

2017-06-01

Surface PEGylation is essential for preventing non-specific binding of biomolecules when silica nanoparticles are utilized for in vivo applications. Methods for installing poly(ethylene glycol) on a silica surface have been widely explored but varies from study to study. Because there is a lack of a satisfactory method for evaluating the properties of silica surface after PEGylation, the prepared nanoparticles are not fully characterized before use. In some cases, even non-PEGylated silica nanoparticles were produced, which is unfortunately not recognized by the end-user. In this work, a fluorescent protein was employed, which acts as a sensitive material for evaluating the surface protein adsorption properties of silica nanoparticles. Eleven different methods were systematically investigated for their reaction efficiency towards surface PEGylation. Results showed that both reaction conditions (including pH, catalyst) and surface functional groups of parent silica nanoparticles play critical roles in producing fully PEGylated silica nanoparticles. Great care needs to be taken in choosing the proper coupling chemistry for surface PEGylation. The data and method shown here will guarantee high-quality PEGylated silica nanoparticles to be produced and guide their applications in biology, chemistry, industry and medicine.

Development of a chlorine chemistry module for the Master Chemical Mechanism

NASA Astrophysics Data System (ADS)

Xue, L. K.; Saunders, S. M.; Wang, T.; Gao, R.; Wang, X. F.; Zhang, Q. Z.; Wang, W. X.

2015-06-01

The chlorine atom (Cl·) has a high potential to perturb atmospheric photochemistry by oxidizing volatile organic compounds (VOCs), but the exact role it plays in the polluted troposphere remains unclear. The Master Chemical Mechanism (MCM) is a near explicit mechanism that has been widely applied in the atmospheric chemistry research. While it addresses comprehensively the chemistry initiated by the OH, O3 and NO3 radicals, its representation of the Cl· chemistry is incomplete as it only considers the reactions for alkanes. In this paper, we develop a more comprehensive Cl· chemistry module that can be directly incorporated within the MCM framework. A suite of 199 chemical reactions describes the Cl·-initiated degradation of alkenes, aromatics, aldehydes, ketones, alcohols, and some organic acids and nitrates, along with the inorganic chemistry involving Cl· and its precursors. To demonstrate the potential influence of the new chemistry module, it was incorporated into a MCM box model to evaluate the impacts of nitryl chloride (ClNO2), a product of nocturnal halogen activation by nitrogen oxides (NOx), on the following-day's atmospheric photochemistry. With constraints of recent observations collected at a coastal site in Hong Kong, southern China, the modeling analyses suggest that the Cl· produced from ClNO2 photolysis may substantially enhance the atmospheric oxidative capacity, VOC oxidation, and O3 formation, particularly in the early morning period. The results demonstrate the critical need for photochemical models to include more fully chlorine chemistry in order to better understand the atmospheric photochemistry in polluted environments subject to intense emissions of NOx, VOCs and chlorine-containing constituents.

Sorption of poly(hexamethylenebiguanide) on cellulose: mechanism of binding and molecular recognition.

PubMed

Blackburn, Richard S; Harvey, Anna; Kettle, Lorna L; Payne, John D; Russell, Stephen J

2006-06-20

Antimicrobial agents such as poly(hexamethylene biguanide) (PHMB) find application in medical, apparel, and household textile sectors; although it is understood that certain concentrations need to be applied to achieve suitable performance, there has been very little work published concerning the interactions of the polymer and its adsorption mechanism on cellulose. In this paper, such physical chemistry parameters are examined and related to computational chemistry studies. Adsorption isotherms were constructed: at low concentrations, these were typical Langmuir isotherms; at higher concentrations, they were more indicative of Freundlich isotherms, attributed to a combination of electrostatic and hydrogen-bonding forces, which endorsed computational chemistry proposals. At lower concentrations, electrostatic interactions between PHMB and carboxylic acid groups in the cellulose dominate with a contribution to binding through hydrogen bonding; as the concentration of PHMB increases, hydrogen bonding with cellulose becomes increasingly dominant. At high PHMB concentrations, observations of increasing PHMB adsorption are attributed to monolayer aggregation and multilayer stacking of PHMB through electrostatic interactions with counterions and hydrogen bonding of biguanide groups.

Physical Chemistry, Science (Experimental): 5318.60.

ERIC Educational Resources Information Center

Mary, Charlotta B.; Feuer, Jerold

Performance objectives are stated for this secondary school instructional unit concerned with aspects of physical chemistry, involving the physical properties of matter, and laws and theories regarding chemical interaction. Lists of films and state-adopted and other texts are presented. Included are enrollment guidelines; an outline summarizing…

Learning Stoichiometry: A Comparison of Text and Multimedia Formats

ERIC Educational Resources Information Center

Evans, Karen L.; Yaron, David; Leinhardt, Gaea

2008-01-01

Even after repeated instruction, first year college chemistry students are often unable to apply stoichiometry knowledge to equilibrium and acid-base chemistry problems. The dynamic and interactive capabilities of online technology may facilitate stoichiometry instruction that promotes more meaningful learning. This study compares a…

New Frontiers Science at Venus from Orbit plus Atmospheric Gas Sampling

NASA Astrophysics Data System (ADS)

Smrekar, Suzanne; Dyar, Melinda; Hensley, Scott; Helbert, Joern; VOX Science and Engineering Teams

2017-10-01

Venus remains the most Earth-like body in terms of size, composition, surface age, and insulation. Venus Origins Explorer (VOX) determines how Earth’s twin diverged, and enables breakthroughs in our understanding of rocky planet evolution and habitability. At the time of the Decadal Survey the ability to map mineralogy from orbit (Helbert et al.) and present-day radar techniques to detect active deformation were not fully appreciated. VOX leverages these methods and in-situ noble gases to answer New Frontiers science objectives:1. Atmospheric physics/chemistry: noble gases and isotopes to constrain atmospheric sources, escape processes, and integrated volcanic outgassing; global search for current volcanically outgassed water.2. Past hydrological cycles: global tessera composition to determine the role of volatiles in crustal formation.3. Crustal physics/chemistry: global crustal mineralogy/chemistry, tectonic processes, heat flow, resolve the catastrophic vs. equilibrium resurfacing debate, active geologic processes and possible crustal recycling.4. Crustal weathering: surface-atmosphere weathering reactions from redox state and the chemical equilibrium of the near-surface atmosphere.5. Atmospheric properties/winds: map cloud particle modes and their temporal variations, and track cloud-level winds in the polar vortices.6. Surface-atmosphere interactions: chemical reactions from mineralogy; weathering state between new, recent and older flows; possible volcanically outgassed water.VOX’s Atmosphere Sampling Vehicle (ASV) dips into and samples the well-mixed atmosphere, using Venus Original Constituents Experiment (VOCE) to measure noble gases. VOX’s orbiter carries the Venus Emissivity Mapper (VEM) and the Venus Interferometric Synthetic Aperture Radar (VISAR), and maps the gravity field using Ka-band tracking.VOX is the logical next mission to Venus because it delivers: 1) top priority atmosphere, surface, and interior science; 2) key global data for comparative planetology; 3) high-resolution topography, composition, and imaging to optimize future landers; 4) opportunities for revolutionary discoveries with a 3-year long mission, proven implementation and 44 Tb of data.

Radiative interactions in chemically reacting supersonic internal flows

NASA Technical Reports Server (NTRS)

Tiwari, S. N.; Chandrasekhar, R.

1991-01-01

The two-dimensional, elliptic Navier-Stokes equations are used to investigate supersonic flows with finite-rate chemistry and radiation for hydrogen-air systems. The chemistry source terms in the species equation is treated implicitly to alleviate the stiffness associated with fast reactions. The explicit, unsplit MacCormack finite-difference scheme is used to advance the governing equations in time, until convergence is achieved. The specific problem considered is the premixed flow in a channel with a ten-degree compression ramp. Three different chemistry models are used, accounting for increasing number of reactions and participating species. Two chemistry models assure nitrogen as inert, while the third model accounts for nitrogen reactions and NO(x) formation. The tangent slab approximation is used in the radiative flux formulation. A pseudo-gray model is used to represent the absorption-emission characteristics of the participating species. Results obtained for specific conditions indicate that the radiative interactions vary substantially, depending on reactions involving HO2 and NO species and that this can have a significant influence on the flowfield.

The Interaction of UV-Laser Radiation with Metal and Semiconductor Surfaces

DTIC Science & Technology

1992-05-26

order of magnitude larger than the typical widths of non- 43 R.C. Weast, ed., Handbook of Chemistry and Physics, p. D-185 (CRC Press, 1986). 25 resonant...fundamental chemistry and practical applications of laser chemical processing techniques involved photofragmentation of relatively 28 simple metal-alkyl...pressure of the gas was monitored with a capacitance manometer. A variety of techniques were used in this work to examine the surface-phase chemistry and

Interactions between lithology and biology drive the long-term response of stream chemistry to major hurricanes in a tropical landscape

Treesearch

W.H. McDowell; R.L. Brereton; F.N. Scatena; J.B. Shanley; N.V. Brokaw; A.E. Lugo

2013-01-01

Humid tropical forests play a dominant role in many global biogeochemical cycles, yet long-term records of tropical stream chemistry and its response to disturbance events such as severe storms and droughts are rare. Here we document the long-term variability in chemistry of two streams in the Luquillo Mountains, Puerto Rico over a period of 27 years. Our two focal...

Exploiting Locality in Quantum Computation for Quantum Chemistry.

PubMed

McClean, Jarrod R; Babbush, Ryan; Love, Peter J; Aspuru-Guzik, Alán

2014-12-18

Accurate prediction of chemical and material properties from first-principles quantum chemistry is a challenging task on traditional computers. Recent developments in quantum computation offer a route toward highly accurate solutions with polynomial cost; however, this solution still carries a large overhead. In this Perspective, we aim to bring together known results about the locality of physical interactions from quantum chemistry with ideas from quantum computation. We show that the utilization of spatial locality combined with the Bravyi-Kitaev transformation offers an improvement in the scaling of known quantum algorithms for quantum chemistry and provides numerical examples to help illustrate this point. We combine these developments to improve the outlook for the future of quantum chemistry on quantum computers.

Apoc Social: A Mobile Interactive and Social Learning Platform for Collaborative Solving of Advanced Problems in Organic Chemistry.

PubMed

Sievertsen, Niels; Carreira, Erick M

2018-02-01

Mobile devices such as smartphones are carried in the pockets of university students around the globe and are increasingly cheap to come by. These portable devices have evolved into powerful and interconnected handheld computers, which, among other applications, can be used as advanced learning tools and providers of targeted, curated content. Herein, we describe Apoc Social (Advanced Problems in Organic Chemistry Social), a mobile application that assists both learning and teaching college-level organic chemistry both in the classroom and on the go. With more than 750 chemistry exercises available, Apoc Social facilitates collaborative learning through discussion boards and fosters enthusiasm for complex organic chemistry.

Enhanced radiosyntheses of [¹¹C]raclopride and [¹¹C]DASB using ethanolic loop chemistry.

PubMed

Shao, Xia; Schnau, Paul L; Fawaz, Maria V; Scott, Peter J H

2013-01-01

To improve the synthesis and quality control of carbon-11 labeled radiopharmaceuticals, we report the fully automated loop syntheses of [¹¹C]raclopride and [¹¹C]DASB using ethanol as the only organic solvent for synthesis module cleaning, carbon-11 methylation, HPLC purification, and reformulation. Ethanolic loop chemistry is fully automated using a GE TRACERLab FX(C-Pro) synthesis module, and is readily adaptable to any other carbon-11 synthesis apparatus. Precursors (1 mg) were dissolved in ethanol (100 μL) and loaded into the HPLC loop. [¹¹C]MeOTf was passed through the HPLC loop and then the labeled products were purified by semi-preparative HPLC and reformulated into ethanolic saline. Both [¹¹C]raclopride (3.7% RCY; >95% RCP; SA=20831 Ci/mmol; n=64) and [¹¹C]DASB, both with (3.0% RCY; >95% RCP; SA=15152Ci/mmol; n=9) and without (3.0% RCY; >95% RCP; SA=10931 Ci/mmol; n=3) sodium ascorbate, have been successfully prepared using the described methodology. Doses are suitable for human use and the described methods are now employed for routine clinical production of both radiopharmaceuticals at the University of Michigan. Ethanolic loop chemistry is a powerful technique for preparing [¹¹C]raclopride and [¹¹C]DASB, and we are in the process of adapting it for other carbon-11 radiopharmaceuticals prepared in our laboratories ([¹¹C]PMP, [¹¹C]PBR28 etc.). Copyright © 2013 Elsevier Inc. All rights reserved.

Informal science education at Science City

NASA Astrophysics Data System (ADS)

French, April Nicole

The presentation of chemistry within informal learning environments, specifically science museums and science centers is very sparse. This work examines learning in Kansas City's Science City's Astronaut Training Center in order to identify specific behaviors associated with visitors' perception of learning and their attitudes toward space and science to develop an effective chemistry exhibit. Grounded in social-constructivism and the Contextual Model of Learning, this work approaches learning in informal environments as resulting from social interactions constructed over time from interaction between visitors. Visitors to the Astronaut Training Center were surveyed both during their visit and a year after the visit to establish their perceptions of behavior within the exhibit and attitudes toward space and science. Observations of visitor behavior and a survey of the Science City staff were used to corroborate visitor responses. Eighty-six percent of visitors to Science City indicated they had learned from their experiences in the Astronaut Training Center. No correlation was found between this perception of learning and visitor's interactions with exhibit stations. Visitor attitudes were generally positive toward learning in informal settings and space science as it was presented in the exhibit. Visitors also felt positively toward using video game technology as learning tools. This opens opportunities to developing chemistry exhibits using video technology to lessen the waste stream produced by a full scale chemistry exhibit.

OT2_jhewitt_2: Understanding Shock Oxygen Chemistry in Interacting Supernova Remnants

NASA Astrophysics Data System (ADS)

Hewitt, J.

2011-09-01

Supernova remnants interacting with dense moelcular clouds provide astrochemical laboratories to study heating and cooling of the dense ISM, shock chemistry, destruction and sputtering of dust, and the reformation of molecules. Water is expected to be a major coolant for shocks into dense gas, yet the number of remnants in which IR lines of hydroxyl and water are detected is very limited. We propose Herschel PACS, SPIRE and HIFI observations of three remnants with particularly high shocked gas densities, high dust and IR line luinosities, and extreme ionization environments. The scientific objectives of this proposal are: (1) to determine the abundance and excitation of oxygen-bearing molecules, and (2) to study the effects of variable ionization sources on oxygen chemistry in dense molecular gas shocked by powerful supernova remnant blast waves.

Plant Chemistry and Local Adaptation of a Specialized Folivore

PubMed Central

Laukkanen, Liisa; Leimu, Roosa; Muola, Anne; Lilley, Marianna; Salminen, Juha-Pekka; Mutikainen, Pia

2012-01-01

Local adaptation is central for creating and maintaining spatial variation in plant-herbivore interactions. Short-lived insect herbivores feeding on long-lived plants are likely to adapt to their local host plants, because of their short generation time, poor dispersal, and geographically varying selection due to variation in plant defences. In a reciprocal feeding trial, we investigated the impact of geographic variation in plant secondary chemistry of a long-lived plant, Vincetoxicum hirundinaria, on among-population variation in local adaptation of a specialist leaf-feeding herbivore, Abrostola asclepiadis. The occurrence and degree of local adaptation varied among populations. This variation correlated with qualitative and quantitative differences in plant chemistry among the plant populations. These findings provide insights into the mechanisms driving variation in local adaptation in this specialized plant-herbivore interaction. PMID:22666493

OCEANFILMS-2: Representing coadsorption of saccharides in marine films and potential impacts on modeled marine aerosol chemistry

DOE Office of Scientific and Technical Information (OSTI.GOV)

Burrows, Susannah M.; Gobrogge, Eric; Fu, Li

Here we show that the addition of chemical interactions of soluble polysaccharides with a surfactant monolayer improves agreement of modeled sea spray chemistry with observed marine aerosol chemistry. In particular, the fraction of hydroxyl functional groups in modeled sea spray organic matter is increased, improving agreement with FTIR observations of marine aerosol composition. The overall organic fraction of submicron sea spray also increases, allowing organic mass fractions in the range 0.5 – 0.7 for submicron sea spray particles over highly active phytoplankton blooms. We show results from Sum Frequency Generation (SFG) experiments that support the modeling approach, by demonstrating thatmore » soluble polysaccharides can strongly adsorb to a lipid monolayer via columbic interactions under appropriate conditions.« less

Turbulent reacting flow computations including turbulence-chemistry interactions

NASA Technical Reports Server (NTRS)

Narayan, J. R.; Girimaji, S. S.

1992-01-01

A two-equation (k-epsilon) turbulence model has been extended to be applicable for compressible reacting flows. A compressibility correction model based on modeling the dilatational terms in the Reynolds stress equations has been used. A turbulence-chemistry interaction model is outlined. In this model, the effects of temperature and species mass concentrations fluctuations on the species mass production rates are decoupled. The effect of temperature fluctuations is modeled via a moment model, and the effect of concentration fluctuations is included using an assumed beta-pdf model. Preliminary results obtained using this model are presented. A two-dimensional reacting mixing layer has been used as a test case. Computations are carried out using the Navier-Stokes solver SPARK using a finite rate chemistry model for hydrogen-air combustion.

Intermediate-energy nuclear chemistry workshop

DOE Office of Scientific and Technical Information (OSTI.GOV)

Butler, G.W.; Giesler, G.C.; Liu, L.C.

1981-05-01

This report contains the proceedings of the LAMPF Intermediate-Energy Nuclear Chemistry Workshop held in Los Alamos, New Mexico, June 23-27, 1980. The first two days of the Workshop were devoted to invited review talks highlighting current experimental and theoretical research activities in intermediate-energy nuclear chemistry and physics. Working panels representing major topic areas carried out indepth appraisals of present research and formulated recommendations for future research directions. The major topic areas were Pion-Nucleus Reactions, Nucleon-Nucleus Reactions and Nuclei Far from Stability, Mesonic Atoms, Exotic Interactions, New Theoretical Approaches, and New Experimental Techniques and New Nuclear Chemistry Facilities.

Diagnostic Analysis of Ozone Concentrations Simulated by Two Regional-Scale Air Quality Models

EPA Science Inventory

Since the Community Multiscale Air Quality modeling system (CMAQ) and the Weather Research and Forecasting with Chemistry model (WRF/Chem) use different approaches to simulate the interaction of meteorology and chemistry, this study compares the CMAQ and WRF/Chem air quality simu...

Building Bridges between Science Courses Using Honors Organic Chemistry Projects

ERIC Educational Resources Information Center

Hickey, Timothy; Pontrello, Jason

2016-01-01

Introductory undergraduate science courses are traditionally offered as distinct units without formalized student interaction between classes. To bridge science courses, the authors used three Honors Organic Chemistry projects paired with other science courses. The honors students delivered presentations to mainstream organic course students and…

Theoretical Chemistry Comes Alive: Full Partner with Experiment.

ERIC Educational Resources Information Center

Goddard, William A., III

1985-01-01

The expected thrust for theoretical chemistry in the next decade will be to combine knowledge of fundamental chemical steps/interactions with advances in chemical dynamics, irreversible statistical mechanics, and computer technology to produce simulations of chemical systems with reaction site competition. A sample simulation (using the enzyme…

Does bacteriology laboratory automation reduce time to results and increase quality management?

PubMed

Dauwalder, O; Landrieve, L; Laurent, F; de Montclos, M; Vandenesch, F; Lina, G

2016-03-01

Due to reductions in financial and human resources, many microbiological laboratories have merged to build very large clinical microbiology laboratories, which allow the use of fully automated laboratory instruments. For clinical chemistry and haematology, automation has reduced the time to results and improved the management of laboratory quality. The aim of this review was to examine whether fully automated laboratory instruments for microbiology can reduce time to results and impact quality management. This study focused on solutions that are currently available, including the BD Kiestra™ Work Cell Automation and Total Lab Automation and the Copan WASPLab(®). Copyright © 2015 European Society of Clinical Microbiology and Infectious Diseases. Published by Elsevier Ltd. All rights reserved.

The sensitivity of tropospheric chemistry to cloud interactions

NASA Technical Reports Server (NTRS)

Jonson, Jan E.; Isaksen, Ivar S. A.

1994-01-01

Clouds, although only occupying a relatively small fraction of the troposphere volume, can have a substantial impact on the chemistry of the troposphere. In newly formed clouds, or in clouds with air rapidly flowing through, the chemistry is expected to be far more active than in aged clouds with stagnant air. Thus, frequent cycling of air through shortlived clouds, i.e. cumulus clouds, is likely to be a much more efficient media for altering the composition of the atmosphere than an extensive cloud cover i.e. frontal cloud systems. The impact of clouds is tested out in a 2-D channel model encircling the globe in a latitudinal belt from 30 to 60 deg N. The model contains a detailed gas phase chemistry. In addition physiochemical interactions between the gas and aqueous phases are included. For species as H2O2, CH2O, O3, and SO2, Henry's law equilibria are assumed, whereas HNO3 and H2SO4 are regarded as completed dissolved in the aqueous phase. Absorption of HO2 and OH is assumed to be mass-transport limited. The chemistry of the aqueous phase is characterized by rapid cycling of odd hydrogen, (H2O2, HO2, and OH). O2(-) (produced through dissociation of HO2) reacting with dissolved O3 is a major source of OH in the aqueous phase. This reaction can be a significant sink for O3 in the troposphere. In the interstitial cloud air, odd hydrogen is depleted, whereas NO(x) remains in the gas phase, thus reducing ozone production due to the reaction between NO and HO2. Our calculations give markedly lower ozone levels when cloud interactions are included. This may in part explain the overpredictions of ozone levels often experienced in models neglecting cloud chemical interactions. In the present study, the existence of clouds, cloud types, and their lifetimes are modeled as pseudo random variables. Such pseudo random sequences are in reality deterministic and may, given the same starting values, be reproduced. The effects of cloud interactions on the overall chemistry of the troposphere are discussed. In particular, tests are performed to determine the sensitivity of cloud frequencies and cloud types.

Interactive Simulations as Implicit Support for Guided-Inquiry

ERIC Educational Resources Information Center

Moore, Emily B.; Herzog, Timothy A.; Perkins, Katherine K.

2013-01-01

We present the results of a study designed to provide insight into interactive simulation use during guided-inquiry activities in chemistry classes. The PhET Interactive Simulations project at the University of Colorado develops interactive simulations that utilize implicit--rather than explicit--scaffolding to support student learning through…

Visualizing the Chemistry of Climate Change (VC3Chem): Online resources for teaching and learning chemistry through the rich context of climate science

NASA Astrophysics Data System (ADS)

McKenzie, L.; Versprille, A.; Towns, M.; Mahaffy, P.; Martin, B.; Kirchhoff, M.

2013-12-01

Global climate change is one of the most pressing environmental challenges facing humanity. Many of the important underlying concepts require mental models that are built on a fundamental understanding of chemistry, yet connections to climate science and global climate change are largely missing from undergraduate chemistry courses for science majors. In Visualizing the Chemistry of Climate Change (VC3Chem), we have developed and piloted a set of online modules that addresses this gap by teaching core chemistry concepts through the rich context of climate science. These interactive web-based digital learning experiences enable students to learn about isotopes and their relevance in determining historical temperature records, IR absorption by greenhouse gases, and acid/base chemistry and the impacts on changing ocean pH. The efficacy of these tools and this approach has been assessed through measuring changes in students' understanding about both climate change and core chemistry concepts.

25th anniversary article: progress in chemistry and applications of functional indigos for organic electronics.

PubMed

Głowacki, Eric Daniel; Voss, Gundula; Sariciftci, Niyazi Serdar

2013-12-17

Indigo and its derivatives are dyes and pigments with a long and distinguished history in organic chemistry. Recently, applications of this 'old' structure as a functional organic building block for organic electronics applications have renewed interest in these molecules and their remarkable chemical and physical properties. Natural-origin indigos have been processed in fully bio-compatible field effect transistors, operating with ambipolar mobilities up to 0.5 cm(2) /Vs and air-stability. The synthetic derivative isoindigo has emerged as one of the most successful building-blocks for semiconducting polymers for plastic solar cells with efficiencies > 5%. Another isomer of indigo, epindolidione, has also been shown to be one of the best reported organic transistor materials in terms of mobility (∼2 cm(2) /Vs) and stability. This progress report aims to review very recent applications of indigoids in organic electronics, but especially to logically bridge together the hereto independent research directions on indigo, isoindigo, and other materials inspired by historical dye chemistry: a field which was the root of the development of modern chemistry in the first place. © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Occupational safety and health, green chemistry, and sustainability: a review of areas of convergence

PubMed Central

2013-01-01

With increasing numbers and quantities of chemicals in commerce and use, scientific attention continues to focus on the environmental and public health consequences of chemical production processes and exposures. Concerns about environmental stewardship have been gaining broader traction through emphases on sustainability and “green chemistry” principles. Occupational safety and health has not been fully promoted as a component of environmental sustainability. However, there is a natural convergence of green chemistry/sustainability and occupational safety and health efforts. Addressing both together can have a synergistic effect. Failure to promote this convergence could lead to increasing worker hazards and lack of support for sustainability efforts. The National Institute for Occupational Safety and Health has made a concerted effort involving multiple stakeholders to anticipate and identify potential hazards associated with sustainable practices and green jobs for workers. Examples of potential hazards are presented in case studies with suggested solutions such as implementing the hierarchy of controls and prevention through design principles in green chemistry and green building practices. Practical considerations and strategies for green chemistry, and environmental stewardship could benefit from the incorporation of occupational safety and health concepts which in turn protect affected workers. PMID:23587312

Effect of Material Ion Exchanges on the Mechanical Stiffness Properties and Shear Deformation of Hydrated Cement Material Chemistry Structure C-S-H Jennit - A Computational Modeling Study

DTIC Science & Technology

2014-01-01

Study Material properties and performance are governed by material molecular chemistry structures and molecular level interactions. Methods to...understand relationships between the material properties and performance and their correlation to the molecular level chemistry and morphology, and thus...find ways of manipulating and adjusting matters at the atomistic level in order to improve material performance are required. A computational material

Teaching Chemistry for All Its Worth: The Interaction between Facts, Ideas, and Language in Lavoisier's and Priestley's Chemistry Practice: The Case of the Study of the Composition of Air

ERIC Educational Resources Information Center

de Berg, Kevin

2014-01-01

Both Lavoisier and Priestley were committed to the role of experiment and observation in their chemistry practice. According to Lavoisier the physical sciences embody three important ingredients; facts, ideas, and language, and Priestley would not have disagreed with this. Ideas had to be consistent with the facts generated from experiment and…

Predictive Modeling in Actinide Chemistry and Catalysis

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yang, Ping

2016-05-16

These are slides from a presentation on predictive modeling in actinide chemistry and catalysis. The following topics are covered in these slides: Structures, bonding, and reactivity (bonding can be quantified by optical probes and theory, and electronic structures and reaction mechanisms of actinide complexes); Magnetic resonance properties (transition metal catalysts with multi-nuclear centers, and NMR/EPR parameters); Moving to more complex systems (surface chemistry of nanomaterials, and interactions of ligands with nanoparticles); Path forward and conclusions.

Nucleophilic catalysis of acylhydrazone equilibration for protein-directed dynamic covalent chemistry

PubMed Central

Bhat, Venugopal T.; Caniard, Anne M.; Luksch, Torsten; Brenk, Ruth; Campopiano, Dominic J.; Greaney, Michael F.

2010-01-01

Dynamic covalent chemistry uses reversible chemical reactions to set up an equilibrating network of molecules at thermodynamic equilibrium, which can adjust its composition in response to any agent capable of altering the free energy of the system. When the target is a biological macromolecule, such as a protein, the process corresponds to the protein directing the synthesis of its own best ligand. Here, we demonstrate that reversible acylhydrazone formation is an effective chemistry for biological dynamic combinatorial library formation. In the presence of aniline as a nucleophilic catalyst, dynamic combinatorial libraries equilibrate rapidly at pH 6.2, are fully reversible, and may be switched on or off by means of a change in pH. We have interfaced these hydrazone dynamic combinatorial libraries with two isozymes from the glutathione S-transferase class of enzyme, and observed divergent amplification effects, where each protein selects the best-fitting hydrazone for the hydrophobic region of its active site. PMID:20489719

Chemical Feedback From Decreasing Carbon Monoxide Emissions

NASA Astrophysics Data System (ADS)

Gaubert, B.; Worden, H. M.; Arellano, A. F. J.; Emmons, L. K.; Tilmes, S.; Barré, J.; Martinez Alonso, S.; Vitt, F.; Anderson, J. L.; Alkemade, F.; Houweling, S.; Edwards, D. P.

2017-10-01

Understanding changes in the burden and growth rate of atmospheric methane (CH4) has been the focus of several recent studies but still lacks scientific consensus. Here we investigate the role of decreasing anthropogenic carbon monoxide (CO) emissions since 2002 on hydroxyl radical (OH) sinks and tropospheric CH4 loss. We quantify this impact by contrasting two model simulations for 2002-2013: (1) a Measurement of the Pollution in the Troposphere (MOPITT) CO reanalysis and (2) a Control-Run without CO assimilation. These simulations are performed with the Community Atmosphere Model with Chemistry of the Community Earth System Model fully coupled chemistry climate model with prescribed CH4 surface concentrations. The assimilation of MOPITT observations constrains the global CO burden, which significantly decreased over this period by 20%. We find that this decrease results to (a) increase in CO chemical production, (b) higher CH4 oxidation by OH, and (c) 8% shorter CH4 lifetime. We elucidate this coupling by a surrogate mechanism for CO-OH-CH4 that is quantified from the full chemistry simulations.

Comparison of ACCENT 2000 Shuttle Plume Data with SIMPLE Model Predictions

NASA Astrophysics Data System (ADS)

Swaminathan, P. K.; Taylor, J. C.; Ross, M. N.; Zittel, P. F.; Lloyd, S. A.

2001-12-01

The JHU/APL Stratospheric IMpact of PLume Effluents (SIMPLE)model was employed to analyze the trace species in situ composition data collected during the ACCENT 2000 intercepts of the space shuttle Space Transportation Launch System (STS) rocket plume as a function of time and radial location within the cold plume. The SIMPLE model is initialized using predictions for species depositions calculated using an afterburning model based on standard TDK/SPP nozzle and SPF plume flowfield codes with an expanded chemical kinetic scheme. The time dependent ambient stratospheric chemistry is fully coupled to the plume species evolution whose transport is based on empirically derived diffusion. Model/data comparisons are encouraging through capturing observed local ozone recovery times as well as overall morphology of chlorine chemistry.

On the Boiling Points of the Alkyl Halides.

ERIC Educational Resources Information Center

Correia, John

1988-01-01

Discusses the variety of explanations in organic chemistry textbooks of a physical property of organic compounds. Focuses on those concepts explaining attractive forces between molecules. Concludes that induction interactions play a major role in alkyl halides and other polar organic molecules and should be given wider exposure in chemistry texts.…

An Interactive Analytical Chemistry Summer Camp for Middle School Girls

ERIC Educational Resources Information Center

Robbins, Mary E.; Schoenfisch, Mark H.

2005-01-01

A summer outreach program, which was implemented for the first time in the summer of 2004, that provided middle school girls with an opportunity to conduct college-level analytical chemistry experiments under the guidance of female graduate students is explained. The program proved beneficial to participants at each level.

Using Wikis to Develop Collaborative Communities in an Environmental Chemistry Course

ERIC Educational Resources Information Center

Pence, Laura E.; Pence, Harry E.

2015-01-01

Group construction of wikis in an environmental chemistry course provided an effective framework for students to develop and to manage collaborative communities, characterized by interactive projects designed to deepen learning. A sequence of assignments facilitated improvement of the students' wiki construction and editing skills and these…

Nitrogen Removal by Streams and Rivers of the Upper Mississippi River Basin

EPA Science Inventory

Our study, based on chemistry and channel dimensions data collected at 893 randomly-selected stream and river sites in the Mississippi River basin, demonstrated the interaction of stream chemistry, stream size, and NO3-N uptake metrics across a range of stream sizes and across re...

PREDICTING CHEMICAL REACTIVITY OF HUMIC SUBSTANCES FOR MINERALS AND XENOBIOTICS: USE OF COMPUTATIONAL CHEMISTRY, SCANNING PROBE MICROSCOPY AND VIRTUAL REALITY

EPA Science Inventory

In this chapter we review the literature on scanning probe microscopy (SPM), virtual reality (VR), and computational chemistry and our earlier work dealing with modeling lignin, lignin-carbohydrate complexes (LCC), humic substances (HSs) and non-bonded organo-mineral interactions...

Using a Collaborative Critiquing Technique to Develop Chemistry Students' Technical Writing Skills

ERIC Educational Resources Information Center

Carr, Jeremy M.

2013-01-01

The technique, termed "collaborative critiquing", was developed to teach fundamental technical writing skills to analytical chemistry students for the preparation of laboratory reports. This exercise, which can be completed prior to peer-review activities, is novel, highly interactive, and allows students to take responsibility for their…

COMPUTATIONAL CHEMISTRY METHOD FOR PREDICTING VAPOR PRESSURES AND ACTIVITY COEFFICIENTS OF POLAR ORGANIC OXYGENATES IN PM2.5

EPA Science Inventory

Parameterizations of interactions of polar multifunctional organic oxygenates in PM2.5 must be included in aerosol chemistry models for evaluating control strategies for reducing ambient concentrations of PM2.5 compounds. Vapor pressures and activity coefficients of these compo...

Au-thiol interaction chemistry to influence the structural transformation of semiconductor nanocrystals and formation of giant nanostructures.

PubMed

Bose, Riya; Manna, Goutam; Pradhan, Narayan

2014-04-09

Giant nanostructures which are difficult to design by the classical growth process can be fabricated in a facilitated and well programmed surface ligand removal protocol employing the thiol-gold strong interaction chemistry. When thiol capped small ZnSe seed nanocrystals are treated with amine capped gold particles, gold snatches the thiol ligands from ZnSe and forces them to agglomerate leading to the giant crystalline ZnSe nanostructures. © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Electron attachment to molecules in a cluster environment: suppression and enhancement effects

NASA Astrophysics Data System (ADS)

Fabrikant, Ilya I.

2018-05-01

Cluster environments can strongly influence dissociative electron attachment (DEA) processes. These effects are important in many applications, particularly for surface chemistry, radiation damage, and atmospheric physics. We review several mechanisms for DEA suppression and enhancement due to cluster environments, particularly due to microhydration. Long-range electron-molecule and electron-cluster interactions play often a significant role in these effects and can be analysed by using theoretical models. Nevertheless many observations remain unexplained due to complexity of the physics and chemistry of interaction of DEA fragments with the cluster environment.

How High Pressure Unifies Solvation Processes in Liquid Chromatography.

PubMed

Bocian, Szymon; Škrinjar, Tea; Bolanca, Tomislav; Buszewski, Bogusław

2017-11-01

A series of core-shell-based stationary phases of varying surface chemistry were subjected to solvent adsorption investigation under ultra-HPLC conditions. Acetonitrile and water excess isotherms were measured using a minor disturbance method. It was observed that adsorption of organic solvent is unified under high pressure. Preferential solvation due to specific interactions between the stationary phases and solvent molecules was limited. The obtained results showed that the solvation process is almost independent of surface chemistry, in contrast to HPLC conditions in which specific interactions differentiate solvation processes.

Describing the direct and indirect radiative effects of atmospheric aerosols over Europe by using coupled meteorology-chemistry simulations: a contribution from the AQMEII-Phase II exercise

NASA Astrophysics Data System (ADS)

Jimenez-Guerrero, Pedro; Balzarini, Alessandra; Baró, Rocío; Curci, Gabriele; Forkel, Renate; Hirtl, Marcus; Honzak, Luka; Langer, Matthias; Pérez, Juan L.; Pirovano, Guido; San José, Roberto; Tuccella, Paolo; Werhahn, Johannes; Zabkar, Rahela

2014-05-01

The study of the response of the aerosol levels in the atmosphere to a changing climate and how this affects the radiative budget of the Earth (direct, semi-direct and indirect effects) is an essential topic to build confidence on climate science, since these feedbacks involve the largest uncertainties nowadays. Air quality-climate interactions (AQCI) are, therefore, a key, but uncertain contributor to the anthropogenic forcing that remains poorly understood. To build confidence in the AQCI studies, regional-scale integrated meteorology-atmospheric chemistry models (i.e., models with on-line chemistry) that include detailed treatment of aerosol life cycle and aerosol impacts on radiation (direct effects) and clouds (indirect effects) are in demand. In this context, the main objective of this contribution is the study and definition of the uncertainties in the climate-chemistry-aerosol-cloud-radiation system associated to the direct radiative forcing and the indirect effect caused by aerosols over Europe, using an ensemble of fully-coupled meteorology-chemistry model simulations with the WRF-Chem model run under the umbrella of AQMEII-Phase 2 international initiative. Simulations were performed for Europe for the entire year 2010. According to the common simulation strategy, the year was simulated as a sequence of 2-day time slices. For better comparability, the seven groups applied the same grid spacing of 23 km and shared common processing of initial and boundary conditions as well as anthropogenic and fire emissions. With exception of a simulation with different cloud microphysics, identical physics options were chosen while the chemistry options were varied. Two model set-ups will be considered here: one sub-ensemble of simulations not taking into account any aerosol feedbacks (the baseline case) and another sub-ensemble of simulations which differs from the former by the inclusion of aerosol-radiation feedback. The existing differences for meteorological variables (mainly 2-m temperature and precipitation) and air quality levels (mainly ozone an PM10) between both sub-ensembles of WRF-Chem simulations have been characterized. In the case of ozone and PM10, an increase in solar radiation and temperature has generally resulted in an enhanced photochemical activity and therefore a negative feedback (areas with low aerosol concentrations present more than 50 W m-2 higher global radiation for cloudy conditions). However, simulated feedback effects between aerosol concentrations and meteorological variables and on pollutant distributions strongly depend on the model configuration and the meteorological situation. These results will help providing improved science-based foundations to better assess the impacts of climate variability, support the development of effective climate change policies and optimize private decision-making.

Study and modeling of finite rate chemistry effects in turbulent non-premixed flames

NASA Technical Reports Server (NTRS)

Vervisch, Luc

1993-01-01

The development of numerical models that reflect some of the most important features of turbulent reacting flows requires information about the behavior of key quantities in well defined combustion regimes. In turbulent flames, the coupling between turbulent and chemical processes is so strong that it is extremely difficult to isolate the role played by one individual physical phenomenon. Direct numerical simulation (hereafter DNS) allows us to study in detail the turbulence-chemistry interaction in some restricted but completely defined situations. Globally, non-premixed flames are controlled by two limiting regimes: the fast chemistry case, where the turbulent flame can be pictured as a random distribution of local chemical equilibrium problems; and the slow chemistry case, where the chemistry integrates in time the turbulent fluctuations. The Damkoehler number, ratio of a mechanical time scale to chemical time scale, is used to distinguish between these regimes. Today most of the industrial computer codes are able to perform predictions in the hypothesis of local equilibrium chemistry using a presumed shape for the probability density function (pdt) of the conserved scalar. However, the finite rate chemistry situation is of great interest because industrial burners usually generate regimes in which, at some points, the flame is undergoing local extinction or at least non-equilibrium situations. Moreover, this variety of situations strongly influences the production of pollutants. To quantify finite rate chemistry effect, the interaction between a non-premixed flame and a free decaying turbulence is studied using DNS. The attention is focused on the dynamic of extinction, and an attempt is made to quantify the effect of the reaction on the small scale mixing process. The unequal diffusivity effect is also addressed. Finally, a simple turbulent combustion model based on the DNS observations and tractable in real flow configurations is proposed.

Use of Vacuum Degreasing for Precision Cleaning

NASA Technical Reports Server (NTRS)

Fox, Eric; Edwards, Kevin; Mitchell, Mark; Boothe, Richard

2017-01-01

Increasingly strict environmental regulations and the consequent phase out of many effective cleaning solvents has necessitated the development of novel cleaning chemistries and technologies. Among these is vacuum degreasing, a fully enclosed process that eliminates fugitive solvent emissions, thereby reducing cost, environmental, and health related exposure impacts. The effectiveness of vacuum degreasing using modified alcohol for common aerospace contaminants is reported and compared to current and legacy solvents.

The Use of Mastery Learning with Competency-Based Grading in an Organic Chemistry Course

ERIC Educational Resources Information Center

Diegelman-Parente, Amy

2011-01-01

Mastery learning is an instructional method based on the idea that students learn best if they fully understand, or master, one concept before moving on to the next and has been shown to be extremely effective in math and science curricula. Competency-based grading is an evaluative tool that allows the faculty member to determine the level of…

Static Chemistry in Disks or Clouds

NASA Astrophysics Data System (ADS)

Semenov, D.; Wiebe, D.

2006-11-01

This FORTRAN77 code can be used to model static, time-dependent chemistry in ISM and circumstellar disks. Current version is based on the OSU'06 gas-grain astrochemical network with all updates to the reaction rates, and includes surface chemistry from Hasegawa & Herbst (1993) and Hasegawa, Herbst, and Leung (1992). Surface chemistry can be modeled either with the standard rate equation approach or modified rate equation approach (useful in disks). Gas-grain interactions include sticking of neutral molecules to grains, dissociative recombination of ions on grains as well as thermal, UV, X-ray, and CRP-induced desorption of frozen species. An advanced X-ray chemistry and 3 grain sizes with power-law size distribution are also included. An deuterium extension to this chemical model is available.

Structure and energy of non-canonical basepairs: comparison of various computational chemistry methods with crystallographic ensembles.

PubMed

Panigrahi, Swati; Pal, Rahul; Bhattacharyya, Dhananjay

2011-12-01

Different types of non-canonical basepairs, in addition to the Watson-Crick ones, are observed quite frequently in RNA. Their importance in the three dimensional structure is not fully understood, but their various roles have been proposed by different groups. We have analyzed the energetics and geometry of 32 most frequently observed basepairs in the functional RNA crystal structures using different popular empirical, semi-empirical and ab initio quantum chemical methods and compared their optimized geometry with the crystal data. These basepairs are classified into three categories: polar, non-polar and sugar-mediated, depending on the types of atoms involved in hydrogen bonding. In case of polar basepairs, most of the methods give rise to optimized structures close to their initial geometry. The interaction energies also follow similar trends, with the polar ones having more attractive interaction energies. Some of the C-H...O/N hydrogen bond mediated non-polar basepairs are also found to be significantly stable in terms of their interaction energy values. Few polar basepairs, having amino or carboxyl groups not hydrogen bonded to anything, such as G:G H:W C, show large flexibility. Most of the non-polar basepairs, except A:G s:s T and A:G w:s C, are found to be stable; indicating C-H...O/N interaction also plays a prominent role in stabilizing the basepairs. The sugar mediated basepairs show variability in their structures, due to the involvement of flexible ribose sugar. These presumably indicate that the most of the polar basepairs along with few non-polar ones act as seed for RNA folding while few may act as some conformational switch in the RNA.

High-yield production of graphene by liquid-phase exfoliation of graphite.

PubMed

Hernandez, Yenny; Nicolosi, Valeria; Lotya, Mustafa; Blighe, Fiona M; Sun, Zhenyu; De, Sukanta; McGovern, I T; Holland, Brendan; Byrne, Michele; Gun'Ko, Yurii K; Boland, John J; Niraj, Peter; Duesberg, Georg; Krishnamurthy, Satheesh; Goodhue, Robbie; Hutchison, John; Scardaci, Vittorio; Ferrari, Andrea C; Coleman, Jonathan N

2008-09-01

Fully exploiting the properties of graphene will require a method for the mass production of this remarkable material. Two main routes are possible: large-scale growth or large-scale exfoliation. Here, we demonstrate graphene dispersions with concentrations up to approximately 0.01 mg ml(-1), produced by dispersion and exfoliation of graphite in organic solvents such as N-methyl-pyrrolidone. This is possible because the energy required to exfoliate graphene is balanced by the solvent-graphene interaction for solvents whose surface energies match that of graphene. We confirm the presence of individual graphene sheets by Raman spectroscopy, transmission electron microscopy and electron diffraction. Our method results in a monolayer yield of approximately 1 wt%, which could potentially be improved to 7-12 wt% with further processing. The absence of defects or oxides is confirmed by X-ray photoelectron, infrared and Raman spectroscopies. We are able to produce semi-transparent conducting films and conducting composites. Solution processing of graphene opens up a range of potential large-area applications, from device and sensor fabrication to liquid-phase chemistry.

Web-Based Computational Chemistry Education with CHARMMing I: Lessons and Tutorial

PubMed Central

Miller, Benjamin T.; Singh, Rishi P.; Schalk, Vinushka; Pevzner, Yuri; Sun, Jingjun; Miller, Carrie S.; Boresch, Stefan; Ichiye, Toshiko; Brooks, Bernard R.; Woodcock, H. Lee

2014-01-01

This article describes the development, implementation, and use of web-based “lessons” to introduce students and other newcomers to computer simulations of biological macromolecules. These lessons, i.e., interactive step-by-step instructions for performing common molecular simulation tasks, are integrated into the collaboratively developed CHARMM INterface and Graphics (CHARMMing) web user interface (http://www.charmming.org). Several lessons have already been developed with new ones easily added via a provided Python script. In addition to CHARMMing's new lessons functionality, web-based graphical capabilities have been overhauled and are fully compatible with modern mobile web browsers (e.g., phones and tablets), allowing easy integration of these advanced simulation techniques into coursework. Finally, one of the primary objections to web-based systems like CHARMMing has been that “point and click” simulation set-up does little to teach the user about the underlying physics, biology, and computational methods being applied. In response to this criticism, we have developed a freely available tutorial to bridge the gap between graphical simulation setup and the technical knowledge necessary to perform simulations without user interface assistance. PMID:25057988

Role of Suzanne Mubarak Science Exploration Center in Motivating Physics Learning (abstract)

NASA Astrophysics Data System (ADS)

Mohsen, Mona

2009-04-01

The role of Science Exploration centers to promote learning ``beyond school walls'' is demonstrated. The Suzane Mubarak Science Exploration Center (www.smsec.com) at Hadaek El Kobba, Cairo, was inaugurated in 1998 with the assistance of Zusane Mubarak, the first lady of Egypt and the minister of education. It was the first interactive science and technology center in Egypt. After 10 years, the number of centers has increased to 33 nationwide. Since its inauguration the center has received over 3 million visitors. Through different facilities, such as the internet, science cities, multimedia, and virtual reality programs, basic principles of science are simplified and their technological applications in our daily lives are explored. These facilities are fully equipped with new media such as video conferencing, videotapes, overhead projectors, data shows, and libraries, as well as demonstration tools for basic science. The main objectives of the science exploration centers are discussed such as: (1) curricula development for on-line learning; (2) integration of e-learning programs into basic science (physics, mathematics, chemistry, and biology) and (3) workshops and organizations for students, teachers, and communities dealing with basic science programs.

Recent Advances in Multi-component Particles Assembly.

PubMed

Guo, Dan; Song, Yanlin

2018-03-09

Particles assembly and co-assembly have been research frontiers in chemistry and material science in the past few decades. To achieve a large variety of intricate structures and functional materials, remarkable progress has been made in the particle assembly principles and strategies. It can be summarized that the particle assembly is driven by intrinsic interparticle interaction or the external control. In this article, we focus on binary or ternary particles co-assembly and review the principles and feasible strategies. These advances have led to new disciplines of microfabrication technology and material engineering. Although remarked achievement on particle-based structures has been made, it is still challenging to fully develop general and facile strategies to precisely control the one-dimensional (1D) co-assembly. This article reviews the recent development on multi-component particles co-assembly, which significantly increases structural complexity and functional diversity. In particular, we highlight the advances in the particles co-assembly of well-ordered 1D binary superstructures by liquid soft confinement. Finally, prospective outlook for future trends in this field is proposed. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Web-based computational chemistry education with CHARMMing I: Lessons and tutorial.

PubMed

Miller, Benjamin T; Singh, Rishi P; Schalk, Vinushka; Pevzner, Yuri; Sun, Jingjun; Miller, Carrie S; Boresch, Stefan; Ichiye, Toshiko; Brooks, Bernard R; Woodcock, H Lee

2014-07-01

This article describes the development, implementation, and use of web-based "lessons" to introduce students and other newcomers to computer simulations of biological macromolecules. These lessons, i.e., interactive step-by-step instructions for performing common molecular simulation tasks, are integrated into the collaboratively developed CHARMM INterface and Graphics (CHARMMing) web user interface (http://www.charmming.org). Several lessons have already been developed with new ones easily added via a provided Python script. In addition to CHARMMing's new lessons functionality, web-based graphical capabilities have been overhauled and are fully compatible with modern mobile web browsers (e.g., phones and tablets), allowing easy integration of these advanced simulation techniques into coursework. Finally, one of the primary objections to web-based systems like CHARMMing has been that "point and click" simulation set-up does little to teach the user about the underlying physics, biology, and computational methods being applied. In response to this criticism, we have developed a freely available tutorial to bridge the gap between graphical simulation setup and the technical knowledge necessary to perform simulations without user interface assistance.

Chiral quantum supercrystals with total dissymmetry of optical response

NASA Astrophysics Data System (ADS)

Baimuratov, Anvar S.; Gun'Ko, Yurii K.; Baranov, Alexander V.; Fedorov, Anatoly V.; Rukhlenko, Ivan D.

2016-03-01

Since chiral nanoparticles are much smaller than the optical wavelength, their enantiomers show little difference in the interaction with circularly polarized light. This scale mismatch makes the enhancement of enantioselectivity in optical excitation of nanoobjects a fundamental challenge in modern nanophotonics. Here we demonstrate that a strong dissymmetry of optical response from achiral nanoobjects can be achieved through their arrangement into chiral superstructures with the length scale comparable to the optical wavelength. This concept is illustrated by the example of the simple helix supercrystal made of semiconductor quantum dots. We show that this supercrystal almost fully absorbs light with one circular polarization and does not absorb the other. The giant circular dichroism of the supercrystal comes from the formation of chiral bright excitons, which are the optically active collective excitations of the entire supercrystal. Owing to the recent advances in assembly and self-organization of nanocrystals in large superparticle structures, the proposed principle of enantioselectivity enhancement has great potential of benefiting various chiral and analytical methods, which are used in biophysics, chemistry, and pharmaceutical science.

[Methods of cholesterol determination: conventional procedure or "dry chemistry"?].

PubMed

Riesen, W; Keller, H

1990-06-01

The search for the cardiovascular risk factor cholesterol should essentially be done in the physicians' laboratory. The majority of such analyses is performed by 'dry' chemistry tests. This review compares this technique with conventional methods for the determination of cholesterol. The reagents and the reaction mechanisms are principally the same for both techniques, i.e. fully enzymatic methods are used. In 'dry' chemistry the reagents are fixed on a solid carrier. The reactive state is provided by the liquid of the specimen. Two principles are employed: the technique of strips which is already utilised in urinary analysis and the system of multiple film layers as it is common in color-film technique. Three already introduced systems are discussed: the Seralyzer (Ames), the Ektachem (Kodak), and the Reflotron (Boehringer, Mannheim), and one system which is still in evaluation (the Clinistat, Ames). All the systems give a good agreement provided that they are operated by well-trained operators. Problems arise with quality control, since matrix effects are particularly important. The exactitude of the results depends on the calibration. Both, the Reflotron and the Clinistat are calibrated by the manufactories himself, the employer has no influence and is entirely dependent on the reliability of the producer. Although clinical chemistry analyses are facilitated by 'dry' chemistry it is by no means devoid of risks because the errors are more difficult to recognize.

Unconventional Constraints on Nitrogen Chemistry using DC3 Observations and Trajectory-based Chemical Modeling

NASA Astrophysics Data System (ADS)

Shu, Q.; Henderson, B. H.

2017-12-01

Chemical transport models underestimate nitrogen dioxide observations in the upper troposphere (UT). Previous research in the UT succeeded in combining model predictions with field campaign measurements to demonstrate that the nitric acid formation rate (HO + NO2 → HNO3 (R1)) is overestimated by 22% (Henderson et al., 2012). A subsequent publication (Seltzer et al., 2015) demonstrated that single chemical constraint alters ozone and aerosol formation/composition. This work attempts to replicate previous chemical constraints with newer observations and a different modeling framework. We apply the previously successful constraint framework to Deep Convection Clouds and Chemistry (DC3). DC3 is a more recent field campaign where simulated nitrogen imbalances still exist. Freshly convected air parcels, identified in the DC3 dataset, as initial coordinates to initiate Lagrangian trajectories. Along each trajectory, we simulate the air parcel chemical state. Samples along the trajectories will form ensembles that represent possible realizations of UT air parcels. We then apply Bayesian inference to constrain nitrogen chemistry and compare results to the existing literature. Our anticipated results will confirm overestimation of HNO3 formation rate in previous work and provide further constraints on other nitrogen reaction rate coefficients that affect terminal products from NOx. We will particularly focus on organic nitrate chemistry that laboratory literature has yet to fully address. The results will provide useful insights into nitrogen chemistry that affects climate and human health.

Controlled Redox Chemistry at Cerium within a Tripodal Nitroxide Ligand Framework

DOE PAGES

Bogart, Justin A.; Lippincott, Connor A.; Carroll, Patrick J.; ...

2015-10-27

Ligand reorganization has been shown to have a profound effect on the outcome of cerium redox chemistry. Through the use of a tethered, tripodal, trianionic nitroxide ligand, [((2-tBuNOH)C 6 H 4 CH 2 ) 3 N] 3- (TriNO x 3- ), controlled redox chemistry at cerium was accomplished, and typically reactive complexes of tetravalent cerium were isolated. These included rare cationic complexes [Ce(TriNO x )thf][BAr F 4 ], in which Ar F =3,5-(CF 3 ) 2 -C 6 H 3 , and [Ce(TriNO x )py][OTf] . A rare complete Ce-halide series, Ce(TriNO x )X, in which X=F - , Clmore » - , Br - , I - , was also synthesized. We explored the solution chemistry of these complexes through detailed solution-phase electrochemistry and 1 H NMR experiments and showed a unique shift in the ratio of species with inner- and outer-sphere anions with size of the anionic X - group. DFT calculations on the series of calculations corroborated the experimental findings. Also, the use of a bulky and strongly donating tethered tripodal nitroxide ligand allowed the controlled redox chemistry at cerium. As a result, rare examples of cationic Ce IV complexes were synthesized and fully characterized. The full Ce-halide series supported by the tripodal ligand framework is also reported (see scheme).« less

Formation of Glycerol through Hydrogenation of CO Ice under Prestellar Core Conditions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fedoseev, G.; Chuang, K.-J.; Qasim, D.

Observational studies reveal that complex organic molecules (COMs) can be found in various objects associated with different star formation stages. The identification of COMs in prestellar cores, i.e., cold environments in which thermally induced chemistry can be excluded and radiolysis is limited by cosmic rays and cosmic-ray-induced UV photons, is particularly important as this stage sets up the initial chemical composition from which ultimately stars and planets evolve. Recent laboratory results demonstrate that molecules as complex as glycolaldehyde and ethylene glycol are efficiently formed on icy dust grains via nonenergetic atom addition reactions between accreting H atoms and CO molecules,more » a process that dominates surface chemistry during the “CO freeze-out stage” in dense cores. In the present study we demonstrate that a similar mechanism results in the formation of the biologically relevant molecule glycerol—HOCH{sub 2}CH(OH)CH{sub 2}OH—a three-carbon-bearing sugar alcohol necessary for the formation of membranes of modern living cells and organelles. Our experimental results are fully consistent with a suggested reaction scheme in which glycerol is formed along a chain of radical–radical and radical–molecule interactions between various reactive intermediates produced upon hydrogenation of CO ice or its hydrogenation products. The tentative identification of the chemically related simple sugar glyceraldehyde—HOCH{sub 2}CH(OH)CHO—is discussed as well. These new laboratory findings indicate that the proposed reaction mechanism holds much potential to form even more complex sugar alcohols and simple sugars.« less

Release behavior of uranium in uranium mill tailings under environmental conditions.

PubMed

Liu, Bo; Peng, Tongjiang; Sun, Hongjuan; Yue, Huanjuan

2017-05-01

Uranium contamination is observed in sedimentary geochemical environments, but the geochemical and mineralogical processes that control uranium release from sediment are not fully appreciated. Identification of how sediments and water influence the release and migration of uranium is critical to improve the prevention of uranium contamination in soil and groundwater. To understand the process of uranium release and migration from uranium mill tailings under water chemistry conditions, uranium mill tailing samples from northwest China were investigated with batch leaching experiments. Results showed that water played an important role in uranium release from the tailing minerals. The uranium release was clearly influenced by contact time, liquid-solid ratio, particle size, and pH under water chemistry conditions. Longer contact time, higher liquid content, and extreme pH were all not conducive to the stabilization of uranium and accelerated the uranium release from the tailing mineral to the solution. The values of pH were found to significantly influence the extent and mechanisms of uranium release from minerals to water. Uranium release was monitored by a number of interactive processes, including dissolution of uranium-bearing minerals, uranium desorption from mineral surfaces, and formation of aqueous uranium complexes. Considering the impact of contact time, liquid-solid ratio, particle size, and pH on uranium release from uranium mill tailings, reducing the water content, decreasing the porosity of tailing dumps and controlling the pH of tailings were the key factors for prevention and management of environmental pollution in areas near uranium mines. Copyright © 2017 Elsevier Ltd. All rights reserved.

Validation of the Fully-Coupled Air-Sea-Wave COAMPS System

NASA Astrophysics Data System (ADS)

Smith, T.; Campbell, T. J.; Chen, S.; Gabersek, S.; Tsu, J.; Allard, R. A.

2017-12-01

A fully-coupled, air-sea-wave numerical model, COAMPS®, has been developed by the Naval Research Laboratory to further enhance understanding of oceanic, atmospheric, and wave interactions. The fully-coupled air-sea-wave system consists of an atmospheric component with full physics parameterizations, an ocean model, NCOM (Navy Coastal Ocean Model), and two wave components, SWAN (Simulating Waves Nearshore) and WaveWatch III. Air-sea interactions between the atmosphere and ocean components are accomplished through bulk flux formulations of wind stress and sensible and latent heat fluxes. Wave interactions with the ocean include the Stokes' drift, surface radiation stresses, and enhancement of the bottom drag coefficient in shallow water due to the wave orbital velocities at the bottom. In addition, NCOM surface currents are provided to SWAN and WaveWatch III to simulate wave-current interaction. The fully-coupled COAMPS system was executed for several regions at both regional and coastal scales for the entire year of 2015, including the U.S. East Coast, Western Pacific, and Hawaii. Validation of COAMPS® includes observational data comparisons and evaluating operational performance on the High Performance Computing (HPC) system for each of these regions.

Click-MS: Tagless Protein Enrichment Using Bioorthogonal Chemistry for Quantitative Proteomics.

PubMed

Smits, Arne H; Borrmann, Annika; Roosjen, Mark; van Hest, Jan C M; Vermeulen, Michiel

2016-12-16

Epitope-tagging is an effective tool to facilitate protein enrichment from crude cell extracts. Traditionally, N- or C-terminal fused tags are employed, which, however, can perturb protein function. Unnatural amino acids (UAAs) harboring small reactive handles can be site-specifically incorporated into proteins, thus serving as a potential alternative for conventional protein tags. Here, we introduce Click-MS, which combines the power of site-specific UAA incorporation, bioorthogonal chemistry, and quantitative mass spectrometry-based proteomics to specifically enrich a single protein of interest from crude mammalian cell extracts. By genetic encoding of p-azido-l-phenylalanine, the protein of interest can be selectively captured using copper-free click chemistry. We use Click-MS to enrich proteins that function in different cellular compartments, and we identify protein-protein interactions, showing the great potential of Click-MS for interaction proteomics workflows.

Anion photoelectron spectroscopy of acid-base systems, solvated molecules and MALDI matrix molecules

NASA Astrophysics Data System (ADS)

Eustis, Soren Newman

Gas phase, mass-selected, anion photoelectron spectroscopic studies were performed on a variety of molecular systems. These studies can be grouped into three main themes: acid-base interactions, solvation, and ions of analytical interest. Acid-base interactions represent some of the most fundamental processes in chemistry. The study of these processes elucidates elementary principles such as inner and outer sphere complexes, hard and soft ions, and salt formation---to name a few. Apart from their appeal from a pedagogical standpoint, the ubiquity of chemical reactions which involve acids, bases or the resulting salts makes the study of their fundamental interactions both necessary and fruitful. With this in mind, the neutral and anionic series (NH3···HX) (X= F, Cl, Br, I) were examined experimentally and theoretically. The relatively small size of these systems, combined with the advances in computational methods, allowed our experimental results to be compared with very high level ab initio theoretical results. The synergy between theory and experiment yielded an understanding of the nature of the complexes that could not be achieved with either method in isolation. The second theme present in this body or work is molecular solvation. Solvation is a phenomenon which is present in biology, chemistry and physics. Many biological molecules do not become 'active' until they are solvated by water. Thus, the study of biologically relevant species solvated by water is one step in a bottom up approach to studying the biochemical interactions in living organisms. Furthermore, the hydration of acidic molecules in the atmosphere is what drives the formation of 'free' protons or hydronium ions which are the key players in acid driven chemistry. Here are presented two unique solvation studies, Adenine(H2O)-n and C6F6(H2O)-n, these systems are very distinct, but show somewhat similar responses to hydration. The last theme presented in this work is the electronic properties of molecules relevant to analytical chemistry, or more specifically, Matrix Assisted Laser Desorption Interaction (MALDI) chemistry. For the first time electron affinities are presented for many of the common MALDI matrix compounds.

Chemistry in Second Life

PubMed Central

Lang, Andrew SID; Bradley, Jean-Claude

2009-01-01

This review will focus on the current level on chemistry research, education, and visualization possible within the multi-user virtual environment of Second Life. We discuss how Second Life has been used as a platform for the interactive and collaborative visualization of data from molecules and proteins to spectra and experimental data. We then review how these visualizations can be scripted for immersive educational activities and real-life collaborative research. We also discuss the benefits of the social networking affordances of Second Life for both chemists and chemistry students. PMID:19852781

Synthetic Beta-Lactam Antibiotics as a Selective Breast Cancer Cell Apoptosis Inducer: Significance in Breast Cancer Prevention and Treatment

DTIC Science & Technology

2008-03-01

Learned from Diet-Gene-Environment Interaction. Environmental Toxicology Graduate Program and Department of Chemistry , University of California at...College of Chemistry , Central China Normal University, Wuhan, China, June 29, 2007 Dou QP. Invited Speaker. Molecular Prevention of Human Cancer: Role of...Discovery Today 2002; 7: 471-8. 3. Morin RB and Gorman M. Chemistry and Biology of beta-Lactam Antibiotics, Vol. 1-3. New York: Academic Press, 1982. 4

Bioinorganic Life and Neural Activity: Toward a Chemistry of Consciousness?

PubMed

Chang, Christopher J

2017-03-21

Identifying what elements are required for neural activity as potential path toward consciousness, which represents life with the state or quality of awareness, is a "Holy Grail" of chemistry. As life itself arises from coordinated interactions between elements across the periodic table, the majority of which are metals, new approaches for analysis, binding, and control of these primary chemical entities can help enrich our understanding of inorganic chemistry in living systems in a context that is both universal and personal.

Chemistry in second life.

PubMed

Lang, Andrew S I D; Bradley, Jean-Claude

2009-10-23

This review will focus on the current level on chemistry research, education, and visualization possible within the multi-user virtual environment of Second Life. We discuss how Second Life has been used as a platform for the interactive and collaborative visualization of data from molecules and proteins to spectra and experimental data. We then review how these visualizations can be scripted for immersive educational activities and real-life collaborative research. We also discuss the benefits of the social networking affordances of Second Life for both chemists and chemistry students.

Learning about Intermolecular Interactions from the Cambridge Structural Database

ERIC Educational Resources Information Center

Battle, Gary M.; Allen, Frank H.

2012-01-01

A clear understanding and appreciation of noncovalent interactions, especially hydrogen bonding, are vitally important to students of chemistry and the life sciences, including biochemistry, molecular biology, pharmacology, and medicine. The opportunities afforded by the IsoStar knowledge base of intermolecular interactions to enhance the…

What is the role of curvature on the properties of nanomaterials for biomedical applications?

PubMed Central

Solveyra, Estefania Gonzalez

2015-01-01

The use of nanomaterials for drug delivery and theranostics applications is a promising paradigm in nanomedicine, as it brings together the best features of nanotechnolgy, molecular biology and medicine. To fully exploit the synergistic potential of such interdisciplinary strategy, a comprehensive description of the interactions at the interface between nanomaterials and biological systems is not only crucial, but also mandatory. Routine strategies to engineer nanomaterial-based drugs comprise modifying their surface with biocompatible and targeting ligands, in many cases resorting to modular approaches that assume additive behavior. However, emergent behavior can be observed when combining confinement and curvature. The final properties of functionalized nanomaterials become dependent not only on the properties of their constituents but also on the geometry of the nano-bio interface, and on the local molecular environment. Modularity no longer holds, and the coupling between interactions, chemical equilibrium and molecular organization has to be directly addressed in order to design smart nanomaterials with controlled spatial functionalization envisioning optimized biomedical applications. Nanoparticle’s curvature becomes an integral part of the design strategy, enabling to control and engineer the chemical and surface properties with molecular precision. Understanding how NP size, morphology, and surface chemistry are interrelated will put us one step closer to engineering nanobiomaterials capable of mimicking biological structures and their behaviors, paving the way into applications and the possibility to elucidate the use of curvature by biological systems. PMID:26310432

Hydrologic Transport of Dissolved Inorganic Carbon and Its Control on Chemical Weathering

NASA Astrophysics Data System (ADS)

Calabrese, Salvatore; Parolari, Anthony J.; Porporato, Amilcare

2017-10-01

Chemical weathering is one of the major processes interacting with climate and tectonics to form clays, supply nutrients to soil microorganisms and plants, and sequester atmospheric CO2. Hydrology and dissolution kinetics have been emphasized as factors controlling chemical weathering rates. However, the interaction between hydrology and transport of dissolved inorganic carbon (DIC) in controlling weathering has received less attention. In this paper, we present an analytical model that couples subsurface water and chemical molar balance equations to analyze the roles of hydrology and DIC transport on chemical weathering. The balance equations form a dynamical system that fully determines the dynamics of the weathering zone chemistry as forced by the transport of DIC. The model is formulated specifically for the silicate mineral albite, but it can be extended to other minerals, and is studied as a function of percolation rate and water transit time. Three weathering regimes are elucidated. For very small or large values of transit time, the weathering is limited by reaction kinetics or transport, respectively. For intermediate values, the system is transport controlled and is sensitive to transit time. We apply the model to a series of watersheds for which we estimate transit times and identify the type of weathering regime. The results suggest that hydrologic transport of DIC may be as important as reaction kinetics and dilution in determining chemical weathering rates.

Dentin Biomodification: Strategies, Renewable Resources and Clinical Applications

PubMed Central

Bedran-Russo, Ana K.; Pauli, Guido F.; Chen, Shao-Nong; McAlpine, James; Castellan, Carina S.; Phansalkar, Rasika S; Aguiar, Thaiane R.; Vidal, Cristina M.P.; Napotilano, José; Nam, Joo-Won; Leme, Ariene A.

2014-01-01

Objectives The biomodification of dentin is a biomimetic approach, mediated by bioactive agents, to enhance and reinforce the dentin by locally altering the biochemistry and biomechanical properties. This review provides an overview of key dentin matrix components, targeting effects of biomodification strategies, the chemistry of renewable natural sources, and current research on their potential clinical applications. Methods The PubMed database and collected literature were used as a resource for peer-reviewed articles to highlight the topics of dentin hierarchical structure, biomodification agents, and laboratorial investigations of their clinical applications. In addition, new data is presented on laboratorial methods for the standardization of proanthocyanidin-rich preparations as a renewable source of plant-derived biomodification agents. Results Biomodification agents can be categorized as physical methods and chemical agents. Synthetic and naturally occurring chemical strategies present distinctive mechanism of interaction with the tissue. Initially thought to be driven only by inter- or intra-molecular collagen induced non-enzymatic collagen cross-linking, multiple interactions with other dentin components are fundamental for the long-term biomechanics and biostability of the tissue. Oligomeric proanthocyanidins show promising bioactivity, and their chemical complexity requires systematic evaluation of the active compounds to produce a fully standardized intervention material from renewable resource, prior to their detailed clinical evaluation. Significance Understanding the hierarchical structure of dentin and the targeting effect of the bioactive compounds will establish their use in both dentin-biomaterials interface and caries management. PMID:24309436

Zirconium-based conversion film formation on zinc, aluminium and magnesium oxides and their interactions with functionalized molecules

NASA Astrophysics Data System (ADS)

Fockaert, L. I.; Taheri, P.; Abrahami, S. T.; Boelen, B.; Terryn, H.; Mol, J. M. C.

2017-11-01

Zirconium-based conversion treatment of zinc, aluminium and magnesium oxides have been studied in-situ using ATR-FTIR in a Kretschmann geometry. This set-up was coupled to an electrochemical cell, which allowed to obtain chemical and electrochemical information simultaneously as a function of conversion time. This elucidated the strong relation between physico-chemical surface properties and zirconium-based conversion kinetics. Whereas the surface hydroxyl density of zinc and aluminium increased during conversion, magnesium (hydr)oxide was shown to dissolve in the acid solution. Due to this dissolution, strong surface alkalization can be expected, explaining the rapid conversion kinetics. AES depth profiling was used to determine the final oxide thickness and elemental composition. This confirmed that magnesium is most active and forms a zirconium oxide layer approximately 10 times thicker than zinc. On the other hand, the presence of zirconium oxide on aluminium is very low and can be considered as not fully covering the metal oxide. Additionally, the converted oxide chemistry was related to the bonding mechanisms of amide functionalized molecules using ATR-FTIR and XPS. It was shown that inclusion of zirconium altered the acid-base properties, increasing the substrate proton donating capabilities in case of magnesium oxide and increasing hydrogen bonding and Bronsted interactions due to increased surface hydroxide fractions on zinc and aluminium substrates.

Clathrin to Lipid Raft-Endocytosis via Controlled Surface Chemistry and Efficient Perinuclear Targeting of Nanoparticle.

PubMed

Chakraborty, Atanu; Jana, Nikhil R

2015-09-17

Nanoparticle interacts with live cells depending on their surface chemistry, enters into cell via endocytosis, and is commonly trafficked to an endosome/lysozome that restricts subcellular targeting options. Here we show that nanoparticle surface chemistry can be tuned to alter their cell uptake mechanism and subcellular trafficking. Quantum dot based nanoprobes of 20-30 nm hydrodynamic diameters have been synthesized with tunable surface charge (between +15 mV to -25 mV) and lipophilicity to influence their cellular uptake processes and subcellular trafficking. It is observed that cationic nanoprobe electrostatically interacts with cell membrane and enters into cell via clathrin-mediated endocytosis. At lower surface charge (between +10 mV to -10 mV), the electrostatic interaction with cell membrane becomes weaker, and additional lipid raft endocytosis is initiated. If a lipophilic functional group is introduced on a weakly anionic nanoparticle surface, the uptake mechanism shifts to predominant lipid raft-mediated endocytosis. In particular, the zwitterionic-lipophilic nanoprobe has the unique advantage as it weakly interacts with anionic cell membrane, migrates toward lipid rafts for interaction through lipophilic functional group, and induces lipid raft-mediated endocytosis. While predominate or partial clathrin-mediated entry traffics most of the nanoprobes to lysozome, predominate lipid raft-mediated entry traffics them to perinuclear region, particularly to the Golgi apparatus. This finding would guide in designing appropriate nanoprobe for subcellular targeting and delivery.

Does Teaching Sequence Matter When Teaching High School Chemistry with Scientific Visualisations?

ERIC Educational Resources Information Center

Fogarty, Ian; Geelan, David; Mukherjee, Michelle

2012-01-01

Five Canadian high school Chemistry classes in one school, taught by three different teachers, studied the concepts of dynamic chemical equilibria and Le Chatelier's Principle. Some students received traditional teacher-led explanations of the concept first and used an interactive scientific visualisation second, while others worked with the…

Expression, Purification, and Analysis of Unknown Translation Factors from "Escherichia Coli": A Synthesis Approach

ERIC Educational Resources Information Center

Walter, Justin D.; Littlefield, Peter; Delbecq, Scott; Prody, Gerry; Spiegel, P. Clint

2010-01-01

New approaches are currently being developed to expose biochemistry and molecular biology undergraduates to a more interactive learning environment. Here, we propose a unique project-based laboratory module, which incorporates exposure to biophysical chemistry approaches to address problems in protein chemistry. Each of the experiments described…

Building "My First NMRviewer": A Project Incorporating Coding and Programming Tasks in the Undergraduate Chemistry Curricula

ERIC Educational Resources Information Center

Arrabal-Campos, Francisco M.; Cortés-Villena, Alejandro; Fernández, Ignacio

2017-01-01

This paper presents a programming project named NMRviewer that allows students to visualize transformed and processed 1 H NMR data in an accessible, interactive format while allowing instructors to incorporate programming content into the chemistry curricula. Using the MATLAB graphical user interface development environment (GUIDE), students can…

Enhancing Student Performance in First-Semester General Chemistry Using Active Feedback through the World Wide Web

ERIC Educational Resources Information Center

Chambers, Kent A.; Blake, Bob

2007-01-01

The World Wide Web recently launched a new interactive feedback system for the instructors, so that can better understanding about their students and their problems. The feedback, in combination with tailored lectures is expected to enhance student performance in the first semester of general chemistry.

Inquiry Practices in Malaysian Secondary Classroom and Model of Inquiry Teaching Based on Verbal Interaction

ERIC Educational Resources Information Center

Li, Winnie Sim Siew; Arshad, Mohammad Yusof

2015-01-01

Purpose: Inquiry teaching has been suggested as one of the important approaches in teaching chemistry. This study investigates the inquiry practices among chemistry teachers. Method: A combination of quantitative and qualitative study was applied in this study to provide detailed information about inquiry teaching practices. Questionnaires,…

So Why Use Multimedia, the Internet, and Lotus Notes?

ERIC Educational Resources Information Center

Byers, Donnie N.

As part of an effort to begin offering a general chemistry course over the Internet, a project was undertaken at Kansas's Johnson County Community College to determine the possibilities of using a computer to incorporate the tools used in teaching organic chemistry. Using an interactive software package, original lectures were developed, with…

Development and Evaluation of a Chemistry-Specific Version of the Academic Motivation Scale (AMS-Chemistry)

ERIC Educational Resources Information Center

Liu, Yujuan; Ferrell, Brent; Barbera, Jack; Lewis, Jennifer E.

2017-01-01

Fundamentally concerned with motivation, self-determination theory (SDT) represents a framework of several mini-theories to explore how social context interacts with people's motivational types categorized by degree of regulation internalization. This paper aims to modify an existing theory-based instrument (Academic Motivation Scale, or AMS) and…

Using Satellite Observations of Cloud Vertical Distribution to Improve Global Model Estimates of Cloud Radiative Effect on Key Tropospheric Oxidants

NASA Technical Reports Server (NTRS)

Liu, Hongyu; Crawford, James; Ham, Seung-Hee; Zhang, Bo; Kato, Seiji; Voulgarakis, Apostolos; Chen, Gao; Fairlie, Duncan; Duncan, Bryan; Yantosca, Robert

2017-01-01

Clouds directly affect tropospheric photochemistry through modification of solar radiation that determines photolysis frequencies. This effect is an important component of global tropospheric chemistry-climate interaction, and its understanding is thus essential for predicting the feedback of climate change on tropospheric chemistry.

"SimChemistry" as an Active Learning Tool in Chemical Education

ERIC Educational Resources Information Center

Bolton, Kim; Saalman, Elisabeth; Christie, Michael; Ingerman, Ake; Linder, Cedric

2008-01-01

The publicly available free computer program, "SimChemistry," was used as an active learning tool in the chemical engineering curriculum at the University College of Boras, Sweden. The activity involved students writing their own simulation programs on topics in the area of molecular structure and interactions. Evaluation of the learning…

Student Use of Energy Concepts from Physics in Chemistry Courses

ERIC Educational Resources Information Center

Nagel, Megan L.; Lindsey, Beth A.

2015-01-01

This paper describes an interdisciplinary investigation of students' usage of ideas about energy from physics in the context of introductory chemistry. We focus on student understanding of the idea that potential energy is a function of distance between interacting objects, a concept relevant to understanding potential energy in both physical and…

"Drugs, Religion and Chemistry in Tanzania": An Interactive Seminar for Chemistry Students

ERIC Educational Resources Information Center

Buchanan, Malcolm S.

2015-01-01

Most Tanzanian Higher Education Institutes do not have the materials and technology to give students a significant practical experience in the sciences. In 2013 Tanzania was rated 159th out of 187 countries for "human development" (United Nations Development Program 2014 Report). In order to supplement their current, limited practical…

The "Ticket to Ride" Formative Assessment Ritual: Collaboration and Festivity in High School Chemistry

ERIC Educational Resources Information Center

Klawiter, Mark F.

2015-01-01

Chemistry taught in high schools typically has group interaction components designed to provide opportunities for groups of two or more students to collaborate. Such opportunities, however, can lead to diminished learning among some students, as domination, group dissonance, and/or non-participation among group members can derail the collaborative…

Surface-Enhanced Raman Spectroscopy as a Probe of the Surface Chemistry of Nanostructured Materials.

PubMed

Dick, Susan; Konrad, Magdalena P; Lee, Wendy W Y; McCabe, Hannah; McCracken, John N; Rahman, Taifur M D; Stewart, Alan; Xu, Yikai; Bell, Steven E J

2016-07-01

Surface-enhanced Raman spectroscopy (SERS) is now widely used as a rapid and inexpensive tool for chemical/biochemical analysis. The method can give enormous increases in the intensities of the Raman signals of low-concentration molecular targets if they are adsorbed on suitable enhancing substrates, which are typically composed of nanostructured Ag or Au. However, the features of SERS that allow it to be used as a chemical sensor also mean that it can be used as a powerful probe of the surface chemistry of any nanostructured material that can provide SERS enhancement. This is important because it is the surface chemistry that controls how these materials interact with their local environment and, in real applications, this interaction can be more important than more commonly measured properties such as morphology or plasmonic absorption. Here, the opportunity that this approach to SERS provides is illustrated with examples where the surface chemistry is both characterized and controlled in order to create functional nanomaterials. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Interactions between Snow Chemistry, Mercury Inputs and Microbial Population Dynamics in an Arctic Snowpack

PubMed Central

Larose, Catherine; Prestat, Emmanuel; Cecillon, Sébastien; Berger, Sibel; Malandain, Cédric; Lyon, Delina; Ferrari, Christophe; Schneider, Dominique; Dommergue, Aurélien; Vogel, Timothy M.

2013-01-01

We investigated the interactions between snowpack chemistry, mercury (Hg) contamination and microbial community structure and function in Arctic snow. Snowpack chemistry (inorganic and organic ions) including mercury (Hg) speciation was studied in samples collected during a two-month field study in a high Arctic site, Svalbard, Norway (79°N). Shifts in microbial community structure were determined by using a 16S rRNA gene phylogenetic microarray. We linked snowpack and meltwater chemistry to changes in microbial community structure by using co-inertia analyses (CIA) and explored changes in community function due to Hg contamination by q-PCR quantification of Hg-resistance genes in metagenomic samples. Based on the CIA, chemical and microbial data were linked (p = 0.006) with bioavailable Hg (BioHg) and methylmercury (MeHg) contributing significantly to the ordination of samples. Mercury was shown to influence community function with increases in merA gene copy numbers at low BioHg levels. Our results show that snowpacks can be considered as dynamic habitats with microbial and chemical components responding rapidly to environmental changes. PMID:24282515

Host-guest chemistry of dendrimer-drug complexes. 2. Effects of molecular properties of guests and surface functionalities of dendrimers.

PubMed

Hu, Jingjing; Cheng, Yiyun; Wu, Qinglin; Zhao, Libo; Xu, Tongwen

2009-08-06

The host-guest chemistry of dendrimer-drug complexes is investigated by NMR techniques, including (1)H NMR and 2D-NOESY studies. The effects of molecular properties of drug molecules (protonation ability and spatial steric hindrance of charged groups) and surface functionalities of dendrimers (positively charged amine groups and negatively charged carboxylate groups) on the host-guest interactions are discussed. Different interaction mechanisms between dendrimers and drug molecules are proposed on the basis of NMR results. Primary amine- and secondary amine-containing drugs preferentially bind to negatively charged dendrimers by strong electrostatic interactions, whereas tertiary amine and quaternary ammonium-containing drugs have weak binding ability with dendrimers due to relatively low protonation ability of the tertiary amine group and serious steric hindrance of the quaternary ammonium group. Positively charged drugs locate only on the surface of negatively charged dendrimers, whereas negatively charged drugs locate both on the surface and in the interior cavities of positively charged dendrimers. The host-guest chemistry of dendrimer-drug complexes is promising for the development of new drug delivery systems.

Real fuel effects on flame extinction and re-ignition

NASA Astrophysics Data System (ADS)

Zhao, Xinyu; Wu, Bifen; Xu, Chao; Lu, Tianfeng; Chen, Jacqueline H.

2016-11-01

Flame-vortex interactions have significant implications in studying combustion in practical aeronautical engines, and can be used to facilitate the model development in capturing local extinction and re-ignition. To study the interactions between the complex fuel and the intense turbulence that are commonly encountered in engines, direct numerical simulations of the interactions between a flame and a vortex pair are carried out using a recently-developed 24-species reduced chemistry for n-dodecane. Both non-premixed and premixed flames with different initial and inlet thermochemical conditions are studied. Parametric studies of different vortex strengths and orientations are carried out to induce maximum local extinction and re-ignition. Chemical-explosive-mode-analysis based flame diagnostic tools are used to identify different modes of combustion, including auto-ignition and extinction. Results obtained from the reduced chemistry are compared with those obtained from one-step chemistry to quantify the effect of fuel pyrolysis on the extinction limit. Effects of flame curvature, heat loss and unsteadiness on flame extinction are also explored. Finally, the validity of current turbulent combustion models to capture the local extinction and re-ignition will be discussed.

Organics in the atmosphere: From air pollution to biogeochemical cycles and climate (Vilhelm Bjerknes Medal)

NASA Astrophysics Data System (ADS)

Kanakidou, Maria

2016-04-01

Organics are key players in the biosphere-atmosphere-climate interactions. They have also a significant anthropogenic component due to primary emissions or interactions with pollution. The organic pool in the atmosphere is a complex mixture of compounds of variable reactivity and properties, variable content in C, H, O, N and other elements depending on their origin and their history in the atmosphere. Multiphase atmospheric chemistry is known to produce organic acids with high oxygen content, like oxalic acid. This water soluble organic bi-acid is used as indicator for cloud processing and can form complexes with atmospheric Iron, affecting Iron solubility. Organics are also carriers of other nutrients like nitrogen and phosphorus. They also interact with solar radiation and with atmospheric water impacting on climate. In line with this vision for the role of organics in the atmosphere, we present results from a global 3-dimensional chemistry-transport model on the role of gaseous and particulate organics in atmospheric chemistry, accounting for multiphase chemistry and aerosol ageing in the atmosphere as well as nutrients emissions, atmospheric transport and deposition. Historical simulations and projections highlight the human impact on air quality and atmospheric deposition to the oceans. The results are put in the context of climate change. Uncertainties and implications of our findings for biogeochemical and climate modeling are discussed.

Enhancement of endothelialisation of coronary stents by laser surface engineering.

PubMed

Li, Lin; Mirhosseini, Nazanin; Michael, Alun; Liu, Zhu; Wang, Tao

2013-11-01

Coronary stents have been widely used in the treatment of coronary heart disease. However, complications have hampered the long-term success of the device. Bare-metal stents (BMS) have a high rate of restenosis and poor endothelialisation. The drug-eluting stents (DES), although dramatically reduce restenosis, significantly prevent endothelialisation leading to late thrombosis and behave the same way as BMS after drug releasing. Rapid adhesion and growth of endothelial cells on the stent surface is a key process for early vascular healing after coronary stenting which contributes to the reduction of major complications. Surface properties manipulate cell growth and directly determine the success and life-span of the implants. However, the ideal surface properties of coronary stents are not yet fully understood. The objective of this research is to understand how surface micro/nano textures and associated material chemistry changes generated by a laser beam affect the behavior of endothelial cells on bare metal 316L stents. A high power laser beam was applied to modifying the surface properties of 316L coronary stent material and the commercial coronary stents, followed by examination of the adhesion and proliferation of human coronary endothelial cells that were growing on the surfaces. Surface properties were examined by scanning electron microscopy, contact angle measurement, and X-ray photoelectron spectroscopy. A novel surface with combined micro/nano features was created on stent material 316L and coronary stent with a specific surface chemistry. This surface gives rise to a threefold increase in the adhesion and eightfold increase in the proliferation of endothelial cells. Interestingly, such effects were only observed when the surface texture was produced in the nitrogen atmosphere suggesting the importance of the surface chemistry, including the dramatic increase of chromium nitride, for the interaction of endothelial cells with the material surface. This novel surface is also super-hydrophilic with close to zero water/cell culture fluid contact angles and low cytotoxicity. A novel surface created by laser surface-engineering with a combination of defined surface texture and surface chemistry was found beneficial for the improvement of coronary stent endothelialisation. The technology presented here could work with both DES and BMS with added benefit for the improvement of the biocompatibility of current coronary stents. © 2013 Wiley Periodicals, Inc.

Combination of Cyclodextrin and Ionic Liquid in Analytical Chemistry: Current and Future Perspectives.

PubMed

Hui, Boon Yih; Raoov, Muggundha; Zain, Nur Nadhirah Mohamad; Mohamad, Sharifah; Osman, Hasnah

2017-09-03

The growth in driving force and popularity of cyclodextrin (CDs) and ionic liquids (ILs) as promising materials in the field of analytical chemistry has resulted in an exponentially increase of their exploitation and production in analytical chemistry field. CDs belong to the family of cyclic oligosaccharides composing of α-(1,4) linked glucopyranose subunits and possess a cage-like supramolecular structure. This structure enables chemical reactions to proceed between interacting ions, radical or molecules in the absence of covalent bonds. Conversely, ILs are an ionic fluids comprising of only cation and anion often with immeasurable vapor pressure making them as green or designer solvent. The cooperative effect between CD and IL due to their fascinating properties, have nowadays contributed their footprints for a better development in analytical chemistry nowadays. This comprehensive review serves to give an overview on some of the recent studies and provides an analytical trend for the application of CDs with the combination of ILs that possess beneficial and remarkable effects in analytical chemistry including their use in various sample preparation techniques such as solid phase extraction, magnetic solid phase extraction, cloud point extraction, microextraction, and separation techniques which includes gas chromatography, high-performance liquid chromatography, capillary electrophoresis as well as applications of electrochemical sensors as electrode modifiers with references to recent applications. This review will highlight the nature of interactions and synergic effects between CDs, ILs, and analytes. It is hoped that this review will stimulate further research in analytical chemistry.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sohn, H.; Camacho-Bunquin, J.; Langeslay, R. R.

Well-defined, isolated, single-site organovanadium(III) catalyst on SiO 2 [(SiO 2)V(Mes)(THF)] were synthesized via surface organometallic chemistry, and fully characterized using a combination of analytical and spectroscopic techniques (EA, ICP, 1H NMR, TGA-MS, EPR, XPS, DR-UV/Vis, UV-Raman, DRIFTS, XAS). The catalysts exhibit unprecedented reactivity in liquid- and gas-phase alkene/alkyne hydrogenation. Catalyst poisoning experiments revealed that 100% of the V sites are active for hydrogenation.

Cold molecules: Progress in quantum engineering of chemistry and quantum matter

NASA Astrophysics Data System (ADS)

Bohn, John L.; Rey, Ana Maria; Ye, Jun

2017-09-01

Cooling atoms to ultralow temperatures has produced a wealth of opportunities in fundamental physics, precision metrology, and quantum science. The more recent application of sophisticated cooling techniques to molecules, which has been more challenging to implement owing to the complexity of molecular structures, has now opened the door to the longstanding goal of precisely controlling molecular internal and external degrees of freedom and the resulting interaction processes. This line of research can leverage fundamental insights into how molecules interact and evolve to enable the control of reaction chemistry and the design and realization of a range of advanced quantum materials.

Collaboration across disciplines for sustainability: green chemistry as an emerging multistakeholder community.

PubMed

Iles, Alastair; Mulvihill, Martin J

2012-06-05

Sustainable solutions to our nation's material and energy needs must consider environmental, health, and social impacts while developing new technologies. Building a framework to support interdisciplinary interactions and incorporate sustainability goals into the research and development process will benefit green chemistry and other sciences. This paper explores the contributions that diverse disciplines can provide to the design of greener technologies. These interactions have the potential to create technologies that simultaneously minimize environmental and health impacts by drawing on the combined expertise of students and faculty in chemical sciences, engineering, environmental health, social sciences, public policy, and business.

Composites Based on Polytetrafluoroethylene and Detonation Nanodiamonds: Filler-Matrix Chemical Interaction and Its Effect on a Composite's Properties

NASA Astrophysics Data System (ADS)

Koshcheev, A. P.; Perov, A. A.; Gorokhov, P. V.; Zaripov, N. V.; Tereshenkov, A. V.; Khatipov, S. A.

2018-06-01

Specific properties of PTFE composites filled with ultradisperse detonation diamonds (UDDs) with different surface chemistries are studied. It is found for the first time that filler in the form of UDDs affects not only the rate of PTFE thermal decomposition in vacuum pyrolysis, but also the chemical composition of the products of degradation. The wear resistance of UDD/PTFE composites is shown to depend strongly on the UDD surface chemistry. The presence of UDDs in a PTFE composite is found to result in perfluorocarbon telomeres, released as a readily condensable fraction upon composite pyrolysis. The chemical interaction between PTFE and UDDs, characterized by an increase in the rate of gas evolution and a change in the desorbed gas's composition, is found to occur at temperature as low as 380°C. It is shown that the intensity of this interaction depends on the concentration of oxygen-containing surface groups, the efficiency of UDDs in terms of the composite's wear resistance being reduced due to the presence of these groups. Based on the experimental data, a conclusion is reached about the chemical interaction between UDDs and a PTFE matrix, its dependence on the nanodiamond surface chemistry, and its effect on a composite's tribology.

How Guidance Affects Student Engagement with an Interactive Simulation

ERIC Educational Resources Information Center

Chamberlain, Julia M.; Lancaster, Kelly; Parson, Robert; Perkins, Katherine K.

2014-01-01

We studied how students engaged with an interactive simulation in a classroom setting and how that engagement was affected by the design of a guiding activity. Students (n = 210) completed a written activity using an interactive simulation in second semester undergraduate general chemistry recitations. The same simulation--PhET Interactive…

Crude oil in a shallow sand and gravel aquifer—I. Hydrogeology and inorganic geochemistry

USGS Publications Warehouse

Bennett, P.C.; Siegel, D.E.; Baedecker, M.J.; Hult, M.F.

1993-01-01

The observed changes in inorganic aqueous chemistry document changes in water-mineral interactions caused by the presence of an organic contaminant. These organic-initiated interactions are likely present in many contaminated aquifers and may be analogous to interactions occurring in other organic-rich natural waters.

Solving Fluid Structure Interaction Problems with an Immersed Boundary Method

NASA Technical Reports Server (NTRS)

Barad, Michael F.; Brehm, Christoph; Kiris, Cetin C.

2016-01-01

An immersed boundary method for the compressible Navier-Stokes equations can be used for moving boundary problems as well as fully coupled fluid-structure interaction is presented. The underlying Cartesian immersed boundary method of the Launch Ascent and Vehicle Aerodynamics (LAVA) framework, based on the locally stabilized immersed boundary method previously presented by the authors, is extended to account for unsteady boundary motion and coupled to linear and geometrically nonlinear structural finite element solvers. The approach is validated for moving boundary problems with prescribed body motion and fully coupled fluid structure interaction problems. Keywords: Immersed Boundary Method, Higher-Order Finite Difference Method, Fluid Structure Interaction.

Automated Discovery of Elementary Chemical Reaction Steps Using Freezing String and Berny Optimization Methods.

PubMed

Suleimanov, Yury V; Green, William H

2015-09-08

We present a simple protocol which allows fully automated discovery of elementary chemical reaction steps using in cooperation double- and single-ended transition-state optimization algorithms--the freezing string and Berny optimization methods, respectively. To demonstrate the utility of the proposed approach, the reactivity of several single-molecule systems of combustion and atmospheric chemistry importance is investigated. The proposed algorithm allowed us to detect without any human intervention not only "known" reaction pathways, manually detected in the previous studies, but also new, previously "unknown", reaction pathways which involve significant atom rearrangements. We believe that applying such a systematic approach to elementary reaction path finding will greatly accelerate the discovery of new chemistry and will lead to more accurate computer simulations of various chemical processes.

Virtual drug discovery: beyond computational chemistry?

PubMed

Gilardoni, Francois; Arvanites, Anthony C

2010-02-01

This editorial looks at how a fully integrated structure that performs all aspects in the drug discovery process, under one company, is slowly disappearing. The steps in the drug discovery paradigm have been slowly increasing toward virtuality or outsourcing at various phases of product development in a company's candidate pipeline. Each step in the process, such as target identification and validation and medicinal chemistry, can be managed by scientific teams within a 'virtual' company. Pharmaceutical companies to biotechnology start-ups have been quick in adopting this new research and development business strategy in order to gain flexibility, access the best technologies and technical expertise, and decrease product developmental costs. In today's financial climate, the term virtual drug discovery has an organizational meaning. It represents the next evolutionary step in outsourcing drug development.

Nitrate radicals and biogenic volatile organic compounds: oxidation, mechanisms, and organic aerosol

NASA Astrophysics Data System (ADS)

Ng, Nga Lee; Brown, Steven S.; Archibald, Alexander T.; Atlas, Elliot; Cohen, Ronald C.; Crowley, John N.; Day, Douglas A.; Donahue, Neil M.; Fry, Juliane L.; Fuchs, Hendrik; Griffin, Robert J.; Guzman, Marcelo I.; Herrmann, Hartmut; Hodzic, Alma; Iinuma, Yoshiteru; Jimenez, José L.; Kiendler-Scharr, Astrid; Lee, Ben H.; Luecken, Deborah J.; Mao, Jingqiu; McLaren, Robert; Mutzel, Anke; Osthoff, Hans D.; Ouyang, Bin; Picquet-Varrault, Benedicte; Platt, Ulrich; Pye, Havala O. T.; Rudich, Yinon; Schwantes, Rebecca H.; Shiraiwa, Manabu; Stutz, Jochen; Thornton, Joel A.; Tilgner, Andreas; Williams, Brent J.; Zaveri, Rahul A.

2017-02-01

Oxidation of biogenic volatile organic compounds (BVOC) by the nitrate radical (NO3) represents one of the important interactions between anthropogenic emissions related to combustion and natural emissions from the biosphere. This interaction has been recognized for more than 3 decades, during which time a large body of research has emerged from laboratory, field, and modeling studies. NO3-BVOC reactions influence air quality, climate and visibility through regional and global budgets for reactive nitrogen (particularly organic nitrates), ozone, and organic aerosol. Despite its long history of research and the significance of this topic in atmospheric chemistry, a number of important uncertainties remain. These include an incomplete understanding of the rates, mechanisms, and organic aerosol yields for NO3-BVOC reactions, lack of constraints on the role of heterogeneous oxidative processes associated with the NO3 radical, the difficulty of characterizing the spatial distributions of BVOC and NO3 within the poorly mixed nocturnal atmosphere, and the challenge of constructing appropriate boundary layer schemes and non-photochemical mechanisms for use in state-of-the-art chemical transport and chemistry-climate models. This review is the result of a workshop of the same title held at the Georgia Institute of Technology in June 2015. The first half of the review summarizes the current literature on NO3-BVOC chemistry, with a particular focus on recent advances in instrumentation and models, and in organic nitrate and secondary organic aerosol (SOA) formation chemistry. Building on this current understanding, the second half of the review outlines impacts of NO3-BVOC chemistry on air quality and climate, and suggests critical research needs to better constrain this interaction to improve the predictive capabilities of atmospheric models.

Collaborative routes to clarifying the murky waters of aqueous supramolecular chemistry.

PubMed

Cremer, Paul S; Flood, Amar H; Gibb, Bruce C; Mobley, David L

2017-12-19

On planet Earth, water is everywhere: the majority of the surface is covered with it; it is a key component of all life; its vapour and droplets fill the lower atmosphere; and even rocks contain it and undergo geomorphological changes because of it. A community of physical scientists largely drives studies of the chemistry of water and aqueous solutions, with expertise in biochemistry, spectroscopy and computer modelling. More recently, however, supramolecular chemists - with their expertise in macrocyclic synthesis and measuring supramolecular interactions - have renewed their interest in water-mediated non-covalent interactions. These two groups offer complementary expertise that, if harnessed, offer to accelerate our understanding of aqueous supramolecular chemistry and water writ large. This Review summarizes the state-of-the-art of the two fields, and highlights where there is latent chemical space for collaborative exploration by the two groups.

Interactive chemistry management system (ICMS); Field demonstration results at United Illuminating

DOE Office of Scientific and Technical Information (OSTI.GOV)

Noto, F.A.; Farrell, D.M.; Lombard, E.V.

1988-01-01

The authors report on a field demonstration of the interactive chemistry management system (ICMS) performed in the late summer of 1987 at the New Haven Harbor Station of United Illuminating Co. This demonstration was the first installation of the ICMS at an actual plant site. The ICMS is a computer-based system designed to monitor, diagnose, and provide optional automatic control of water and steam chemistry throughout the steam generator cycle. It is one of the diagnostic modules that comprises CE-TOPS (combustion engineering total on-line performance system), which continuously monitors operating conditions and suggests priority actions to increase operation efficiency, extendmore » the performance life of boiler components and reduce maintenance costs. By reducing the number of forced outages through early identification of potentially detrimental conditions, diagnosis of possible causes, and execution of corrective actions, improvements in unit availability and reliability will result.« less

Atoms and molecules in cavities, from weak to strong coupling in quantum-electrodynamics (QED) chemistry

PubMed Central

Flick, Johannes; Ruggenthaler, Michael; Appel, Heiko

2017-01-01

In this work, we provide an overview of how well-established concepts in the fields of quantum chemistry and material sciences have to be adapted when the quantum nature of light becomes important in correlated matter–photon problems. We analyze model systems in optical cavities, where the matter–photon interaction is considered from the weak- to the strong-coupling limit and for individual photon modes as well as for the multimode case. We identify fundamental changes in Born–Oppenheimer surfaces, spectroscopic quantities, conical intersections, and efficiency for quantum control. We conclude by applying our recently developed quantum-electrodynamical density-functional theory to spontaneous emission and show how a straightforward approximation accurately describes the correlated electron–photon dynamics. This work paves the way to describe matter–photon interactions from first principles and addresses the emergence of new states of matter in chemistry and material science. PMID:28275094

Myoglobin chemistry and meat color.

PubMed

Suman, Surendranath P; Joseph, Poulson

2013-01-01

Consumers rely heavily on fresh meat color as an indicator of wholesomeness at the point of sale, whereas cooked color is exploited as an indicator of doneness at the point of consumption. Deviations from the bright cherry-red color of fresh meat lead to product rejection and revenue loss. Myoglobin is the sarcoplasmic heme protein primarily responsible for the meat color, and the chemistry of myoglobin is species specific. The mechanistic interactions between myoglobin and multiple extrinsic and intrinsic factors govern the color of raw as well as cooked meats. The objective of this review is to provide an overview of the current research in meat color and how the findings are applied in the meat industry. Characterizing the fundamental basis of myoglobin's interactions with biomolecules in postmortem skeletal muscles is necessary to interpret the chemistry of meat color phenomena and to engineer innovative processing strategies to minimize meat discoloration-induced revenue loss to the agricultural economy.

Modeling, Measurements, and Fundamental Database Development for Nonequilibrium Hypersonic Aerothermodynamics

NASA Technical Reports Server (NTRS)

Bose, Deepak

2012-01-01

The design of entry vehicles requires predictions of aerothermal environment during the hypersonic phase of their flight trajectories. These predictions are made using computational fluid dynamics (CFD) codes that often rely on physics and chemistry models of nonequilibrium processes. The primary processes of interest are gas phase chemistry, internal energy relaxation, electronic excitation, nonequilibrium emission and absorption of radiation, and gas-surface interaction leading to surface recession and catalytic recombination. NASAs Hypersonics Project is advancing the state-of-the-art in modeling of nonequilibrium phenomena by making detailed spectroscopic measurements in shock tube and arcjets, using ab-initio quantum mechanical techniques develop fundamental chemistry and spectroscopic databases, making fundamental measurements of finite-rate gas surface interactions, implementing of detailed mechanisms in the state-of-the-art CFD codes, The development of new models is based on validation with relevant experiments. We will present the latest developments and a roadmap for the technical areas mentioned above

Collaborative routes to clarifying the murky waters of aqueous supramolecular chemistry

NASA Astrophysics Data System (ADS)

Cremer, Paul S.; Flood, Amar H.; Gibb, Bruce C.; Mobley, David L.

2018-01-01

On planet Earth, water is everywhere: the majority of the surface is covered with it; it is a key component of all life; its vapour and droplets fill the lower atmosphere; and even rocks contain it and undergo geomorphological changes because of it. A community of physical scientists largely drives studies of the chemistry of water and aqueous solutions, with expertise in biochemistry, spectroscopy and computer modelling. More recently, however, supramolecular chemists -- with their expertise in macrocyclic synthesis and measuring supramolecular interactions -- have renewed their interest in water-mediated non-covalent interactions. These two groups offer complementary expertise that, if harnessed, offer to accelerate our understanding of aqueous supramolecular chemistry and water writ large. This Review summarizes the state-of-the-art of the two fields, and highlights where there is latent chemical space for collaborative exploration by the two groups.

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

It is believed that NO3 is the primary oxidant at night time, significantly impacting ozone formation, rain acidification and the formation and transformation of aerosols, particularly through the formation of the ammonium nitrate particulate (Allan et. al., 2000). However, many of the basic chemical processes controlling the formation and removal of NO3, in particular, the N2O5 heterogeneous reactions, are often not represented in models, although general parameterisations have been developed (c.f. Bertram & Thornton, 2009). The ROle of Night time chemistry in controlling the Oxidising Capacity of the atmOsphere (RONOCO) campaign is a project being funded by NERC and being carried out by a collaboration of UK Universities. It aims to better understand the role of the NO3 radical on the chemistry of the night time atmosphere, its oxidation capacity and thus its overall effects on the composition of the troposphere. The Weather Research and Forecasting model with Chemistry (WRF-Chem) is a state of the art regional climate model with fully coupled online air quality and meteorological components allowing for better resolution of aerosol and gas-phase chemistry (Grell et. al., 2005). It has been extended to include the Common Representative Intermediates scheme (CRIv2-R5) (Watson et. al., 2008), a reduced chemical scheme designed to simulate the atmospheric degradation of 220 species of hydrocarbons and VOCs. The MOSAIC aerosol scheme (Zaveri et. al., 2008), has been extended to include a reduced complexity condensed organic phase consisting of 13 semi-volatile and 2 involatile species (Topping et. al., 2012), as well as the N2O5 heterogeneous reaction scheme of Bertram & Thornton (2009). We aim to use WRF-Chem to compare the oxidation capacity of nighttime NO3 chemistry with that of daytime OH chemistry. The model was run using two nested grids: a 15km resolution domain over western Europe, containing a 5km resolution domain over the UK. The RONOCO campaign consisted 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

Interactive Classroom Graphics--Simulating Non-Linear Arrhenius Plots.

ERIC Educational Resources Information Center

Ben-Zion, M.; Hoz, S.

1980-01-01

Describes two simulation programs using an interactive graphic display terminal that were developed for a course in physical organic chemistry. Demonstrates the energetic conditions that give rise to deviations from linearity in the Arrhenius equation. (CS)

Biological nitric oxide signalling: chemistry and terminology

PubMed Central

Heinrich, Tassiele A; da Silva, Roberto S; Miranda, Katrina M; Switzer, Christopher H; Wink, David A; Fukuto, Jon M

2013-01-01

Biological nitrogen oxide signalling and stress is an area of extreme clinical, pharmacological, toxicological, biochemical and chemical research interest. The utility of nitric oxide and derived species as signalling agents is due to their novel and vast chemical interactions with a variety of biological targets. Herein, the chemistry associated with the interaction of the biologically relevant nitrogen oxide species with fundamental biochemical targets is discussed. Specifically, the chemical interactions of nitrogen oxides with nucleophiles (e.g. thiols), metals (e.g. hemeproteins) and paramagnetic species (e.g. dioxygen and superoxide) are addressed. Importantly, the terms associated with the mechanisms by which NO (and derived species) react with their respective biological targets have been defined by numerous past chemical studies. Thus, in order to assist researchers in referring to chemical processes associated with nitrogen oxide biology, the vernacular associated with these chemical interactions is addressed. PMID:23617570

Kinetic Model for the Radical Degradation of Tri-Halonitromethane Disinfection Byproducts in Water

DOE Office of Scientific and Technical Information (OSTI.GOV)

Stephen P. Mezyk; Bruce J. Mincher; William J. Cooper

The halonitromethanes (HNMs) are byproducts of the ozonation and chlorine/chloramine treatment of drinking waters. Although typically occurring at low concentrations HNMs have high cytotoxicity and mutagenicity, and may therefore represent a significant human health hazard. In this study, we have investigated the radical based mineralization of fully-halogenated HNMs in water using the congeners bromodichloronitromethane and chlorodibromonitromethane. We have combined absolute reaction rate constants for their reactions with the hydroxyl radical and the hydrated electron as measured by electron pulse radiolysis and analytical measurements of stable product concentrations obtained by 60Co steady-state radiolysis with a kinetic computer model that includes watermore » radiolysis reactions and halide/nitrogen oxide radical chemistry to fully elucidate the reaction pathways of these HNMs. These results are compared to our previous similar study of the fully chlorinated HNM chloropicrin. The full optimized computer model, suitable for predicting the behavior of this class of compounds in irradiated drinking water is provided.« less

Contrasting Stories of Inclusion/Exclusion in the Chemistry Classroom

ERIC Educational Resources Information Center

Gomes, Maria de Fatima Cardoso; Mortimer, Eduardo F.; Kelly, Gregory J.

2011-01-01

This article reports on the construction process of inclusion/exclusion for high school chemistry students in two schools in Belo Horizonte, the capital of Minas Gerais State, Brazil. We examined the interactional accomplishment of inclusion/exclusion of four students, two from a private school and two from a public school. The aim of this article…

Fluid inclusion chemistry of adularia-sericite epithermal Au-Ag deposits of the southern Hauraki Goldfield, New Zealand

USGS Publications Warehouse

Simpson, Mark P.; Strmic Palinkas, Sabina; Mauk, Jeffrey L.; Bodnar, Robert J.

2015-01-01

LA-ICP-MS analyses show that in some cases different fluid inclusion assemblages (FIAs) within a single sample trapped fluids with variable chemistries. These differences likely reflect modification of a single parent fluid through mineral dissolution and precipitation, water/rock interactions, boiling and vapor loss, conductive cooling, and mixing.

Effectiveness of Podcasts Delivered on Mobile Devices as a Support for Student Learning during General Chemistry Laboratories

ERIC Educational Resources Information Center

Powell, Cynthia B.; Mason, Diana S.

2013-01-01

Chemistry instructors in teaching laboratories provide expert modeling of techniques and cognitive processes and provide assistance to enrolled students that may be described as scaffolding interaction. Such student support is particularly essential in laboratories taught with an inquiry-based curriculum. In a teaching laboratory with a high…

Communicating Chemistry from "Molecules" to International Efforts: An Interview with Peter Atkins

ERIC Educational Resources Information Center

Cardellini, Liberato

2008-01-01

In this interview, Peter Atkins explains the deep motivations that compel him to sit at his desk at 6 AM writing books and textbooks. He discusses the four principal elements that help to make a chemistry textbook successful, including the secret ingredient. He also discusses the importance of problem solving, the interaction of multimedia, and…

Examining Chemistry Teachers' Use of Curriculum Materials: In View of Teachers' Pedagogical Content Knowledge

ERIC Educational Resources Information Center

Chen, Bo; Wei, Bing

2015-01-01

This paper aimed to explore how pedagogical content knowledge (PCK) of teachers influenced their adaptations of the curriculum materials of the new senior secondary chemistry curriculum, a standards-based science curriculum, in China. This study was based on the premise that the interaction of the teacher with the curriculum materials determines…

Medicinal Chemistry and Molecular Modeling: An Integration to Teach Drug Structure-Activity Relationship and the Molecular Basis of Drug Action

ERIC Educational Resources Information Center

Carvalho, Ivone; Borges, Aurea D. L.; Bernardes, Lilian S. C.

2005-01-01

The use of computational chemistry and the protein data bank (PDB) to understand and predict the chemical and molecular basis involved in the drug-receptor interactions is discussed. A geometrical and chemical overview of the great structural similarity in the substrate and inhibitor is provided.

Chemistry Science Investigation: Dognapping Workshop, an Outreach Program Designed to Introduce Students to Science through a Hands-On Mystery

ERIC Educational Resources Information Center

Boyle, Timothy J.; Sears, Jeremiah M.; Hernandez-Sanchez, Bernadette A.; Casillas, Maddison R.; Nguyen, Thao H.

2017-01-01

The Chemistry Science Investigation: Dognapping Workshop was designed to (i) target and inspire fourth grade students to view themselves as "Junior Scientists" before their career decisions are solidified; (ii) enable hands-on experience in fundamental scientific concepts; (iii) increase public interaction with science, technology,…

An Integrated Visualization and Basic Molecular Modeling Laboratory for First-Year Undergraduate Medicinal Chemistry

ERIC Educational Resources Information Center

Hayes, Joseph M.

2014-01-01

A 3D model visualization and basic molecular modeling laboratory suitable for first-year undergraduates studying introductory medicinal chemistry is presented. The 2 h practical is embedded within a series of lectures on drug design, target-drug interactions, enzymes, receptors, nucleic acids, and basic pharmacokinetics. Serving as a teaching aid…

Wood properties of trembling aspen and paper birch after 5 years of exposure to elevated concentrations of CO2 and O3

Treesearch

Katri Kostiainen; Seija Kaakinen; Elina Warsta; Mark E. Kubiske; Neil D. Nelson; Jaak Sober; David F. Karnosky; Pekka Saranpaa; Elina Vapaavuori

2008-01-01

We investigated the interactive effects of elevated concentrations of carbon dioxide ([CO2]) and ozone ([O3]) on radial growth, wood chemistry and structure of five 5-year-old trembling aspen (Populus tremuloides Michx.) clones and the wood chemistry of paper birch (Betula papyrifera...

A Procedure to Create a Pedagogic Conversational Agent in Secondary Physics and Chemistry Education

ERIC Educational Resources Information Center

Pérez-Marín, Diana; Boza, Antonio

2013-01-01

Pedagogic Conversational Agents are computer applications that can interact with students in natural language. They have been used with satisfactory results on the instruction of several domains. The authors believe that they could also be useful for the instruction of Secondary Physics and Chemistry Education. Therefore, in this paper, the…

The Impact of Learner's Prior Knowledge on Their Use of Chemistry Computer Simulations: A Case Study

ERIC Educational Resources Information Center

Liu, Han-Chin; Andre, Thomas; Greenbowe, Thomas

2008-01-01

It is complicated to design a computer simulation that adapts to students with different characteristics. This study documented cases that show how college students' prior chemistry knowledge level affected their interaction with peers and their approach to solving problems with the use of computer simulations that were designed to learn…

Gender differences in teacher-student interactions in science classrooms

NASA Astrophysics Data System (ADS)

Jones, M. Gail; Wheatley, Jack

1990-12-01

Thirty physical science and 30 chemistry classes, which contained a total of 1332 students, were observed using the Brophy-Good Teacher-Child Dyadic Interaction System. Classroom interactions were examined for gender differences that may contribute to the underrepresentation of women in physics and engineering courses and subsequent careers. The Brophy-Good coding process allows for examination of patterns of interactions for individuals and groups of pupils. An analysis of variance of the data yielded a significant main effect for teacher praise, call outs, procedural questions, and behavioral warnings based on the sex of the student and a significant teacher-sex main effect for direct questions. Significant two-way interactions were found for the behavioral warning variable for teacher sex and subject by student sex. Female teachers warned male students significantly more than female students. Male teachers warned both genders with similar frequency. Male students also received significantly more behavioral warnings in physical science classes than female students. In chemistry classes, both male and female students received approximately the same number of behavioral warnings.

Mars Atmospheric Chemistry and Astrobiology Workshop Summary

NASA Astrophysics Data System (ADS)

Allen, M.; Wennberg, P.

2002-09-01

The Mars Atmospheric Chemistry and Astrobiology (MACA) Workshop was held on the California Institute of Technology campus December 17-18, 2001. The prime objective of the workshop was to consider whether extant life beneath the surface, if it exists, would be in contact with the atmosphere and introduce a detectable signature in the atmosphere. To answer this question, the workshop also explored how well we understood the abiotic chemistry of the current atmosphere and other drivers of atmospheric composition (volcanoes, surface-atmosphere interactions, escape). The conclusions from this workshop will be presented.

Isoprene derived secondary organic aerosol in a global aerosol chemistry climate model

NASA Astrophysics Data System (ADS)

Stadtler, Scarlet; Kühn, Thomas; Taraborrelli, Domenico; Kokkola, Harri; Schultz, Martin

2017-04-01

Secondary organic aerosol (SOA) impacts earth's climate and human health. Since its precursor chemistry and its formation are not fully understood, climate models cannot catch its direct and indirect effects. Global isoprene emissions are higher than any other non-methane hydrocarbons. Therefore, SOA from isoprene-derived, low volatile species (iSOA) is simulated using a global aerosol chemistry climate model ECHAM6-HAM-SALSA-MOZ. Isoprene oxidation in the chemistry model MOZ is following a novel semi-explicit scheme, embedded in a detailed atmospheric chemical mechanism. For iSOA formation four low volatile isoprene oxidation products were identified. The group method by Nanoonlal et al. 2008 was used to estimate their evaporation enthalpies ΔHvap. To calculate the saturation concentration C∗(T) the sectional aerosol model SALSA uses the gas phase concentrations simulated by MOZ and their corresponding ΔHvap to obtain the saturation vapor pressure p∗(T) from the Clausius Clapeyron equation. Subsequently, the saturation concentration is used to calculate the explicit kinetic partitioning of these compounds forming iSOA. Furthermore, the irreversible heterogeneous reactions of IEPOX and glyoxal from isoprene were included. The possibility of reversible heterogeneous uptake was ignored at this stage, leading to an upper estimate of the contribution of glyoxal to iSOA mass.

Changing Groundwater-Surface Water Interactions Impact Stream Chemistry and Ecology at the Arctic-Boreal Transition in Western Alaska

NASA Astrophysics Data System (ADS)

Koch, J. C.; Carey, M.; O'Donnell, J.; Sjoberg, Y.; Zimmerman, C. E.

2016-12-01

The arctic-boreal transition zone of Alaska is experiencing rapid change related to unprecedented warming and subsequent loss of permafrost. These changes in turn may affect groundwater-surface water (GW-SW) interactions, biogeochemical cycling, and ecosystem processes. While recent field and modeling studies have improved our understanding of hydrology in watersheds underlain by thawing permafrost, little is known about how these hydrologic shifts will impact bottom-up controls on stream food webs. To address this uncertainty, we are using an integrative experimental design to link GW-SW interactions to stream biogeochemistry and biota in 10 first-order streams in northwest Alaska. These study streams drain watersheds that span several gradients, including elevation, aspect, and vegetation (tundra vs. forest). We have developed a robust, multi-disciplinary data set to characterize GW-SW interactions and to mechanistically link GW-SW dynamics to water quality and the stream ecosystem. Data includes soil hydrology and chemistry; stream discharge, temperature, and inflow rates; water chemistry (including water isotopes, major ions, carbon concentration and isotopes, nutrients and chlorophyll-a), and invertebrate and fish communities. Stream recession curves indicate a decreasing rate later in the summer in some streams, consistent with seasonal thaw in lower elevation and south-facing catchments. Base cation and water isotope chemistry display similar impacts of seasonal thaw and also suggest the dominance of groundwater in many streams. Coupled with estimates of GW-SW exchange at point, reach, and catchment scales, these results will be used to predict how hydrology and water quality are likely to impact fish habitat and growth given continued warming at the arctic-boreal transition.

Progression towards optimization of viscosity of highly concentrated carbonaceous solid-water slurries by incorporating and modifying surface chemistry parameters with and without additives

NASA Astrophysics Data System (ADS)

Mukherjee, Amrita

Carbonaceous solid-water slurries (CSWS) are concentrated suspensions of coal, petcoke bitumen, pitch etc. in water which are used as feedstock for gasifiers. The high solid loading (60-75 wt.%) in the slurry increases CSWS viscosity. For easier handling and pumping of these highly loaded mixtures, low viscosities are desirable. Depending on the nature of the carbonaceous solid, solids loading in the slurry and the particle size distribution, viscosity of a slurry can vary significantly. Ability to accurately predict the viscosity of a slurry will provide a better control over the design of slurry transport system and for viscosity optimization. The existing viscosity prediction models were originally developed for hard-sphere suspensions and therefore do not take into account surface chemistry. As a result, the viscosity predictions using these models for CSWS are not very accurate. Additives are commonly added to decrease viscosity of the CSWS by altering the surface chemistry. Since additives are specific to CSWS, selection of appropriate additives is crucial. The goal of this research was to aid in optimization of CSWS viscosity through improved prediction and selection of appropriate additive. To incorporate effect of surface chemistry in the models predicting suspension viscosity, the effect of the different interfacial interactions caused by different surface chemistries has to be accounted for. Slurries of five carbonaceous solids with varying O/C ratio (to represent different surface chemistry parameters) were used for the study. To determine the interparticle interactions of the carbonaceous solids in water, interfacial energies were calculated on the basis of surface chemistries, characterized by contact angles and zeta potential measurements. The carbonaceous solid particles in the slurries were assumed to be spherical. Polar interaction energy (hydrophobic/hydrophilic interaction energy), which was observed to be 5-6 orders of magnitude higher than the electrostatic interaction energy, and the van der Waals interaction energy, was clearly the dominant interaction energy for such a system. Hydrophobic interactions lead to the formation of aggregation networks of solids in the suspensions, entrapping a part of the bulk water, whereas hydrophilic interactions result in the formation of hydration layers around carbonaceous solids. Both of these phenomena cause a loss of bulk water from the slurry and increase the effective solid volume fraction, resulting in an increase in slurry viscosity. The water in the bulk of the slurry, responsible for the fluidity of the slurry is called free water. The amount of free water was determined using thermogravimetric analysis and was observed to increase with an increase in the O/C ratio of a carbonaceous solid (up to ˜20%). The free water to total water ratio was observed to be constant for the slurry of a particular carbonaceous solid for various loadings of solids (44 wt.% to 67 wt.%). The increase in the effective solid volume fractions of slurries was determined using viscosity measurements. A relationship between the effective solid volume fraction and the O/C ratio of the carbonaceous solid was developed. This correlation was then incorporated into the existing equation for viscosity prediction (developed based on particle size distribution and solid volume fraction), to account for the surface chemistry of the carbonaceous solid and hence improve the predictive capabilities. This modified equation was validated using three concentrated carbonaceous slurries with different particle size distributions and was observed to significantly improve accuracy of prediction (deviation of predicted results decreased from up to 96% to 25%). The validation was performed with a lignite, bituminous coal and a petcoke-all with low ash yield. Additives modify the surface chemistry of the carbonaceous solids, thereby affecting the interfacial interactions. Through this research, the effects of additives on the interfacial interactions and hence on slurry viscosity were determined. Since the additives used are specific to the surface chemistry of the solids in the slurry, this knowledge aids in the selection of the appropriate additive. The study was conducted using three carbonaceous solids with different O/C ratios and an anionic and a non-ionic additive. The adsorption of the additives on the carbonaceous solids, the change in the zeta potential and hydrophobicity/hydrophilicity of the solids and the change in the free water content of the slurries were determined. The adsorption of the additives increased with an increase in the mineral matter content of the carbonaceous solids. There was also an increase in the zeta potential of the carbonaceous solids in water upon the addition of the anionic additive (up to ˜30%). However, the calculated resultant electrostatic repulsion energy upon the addition of the anionic additive was 5-6 orders of magnitude lower than the polar interaction energy of the carbonaceous solids in water. Contact angle measurements indicated that both additives changed the hydrophobicity/hydrophilicity of the solid surface (by up to 70°). This resulted in the release of bound water into the bulk slurries (up to 6%), resulting in greater fluidity. The increase in free water content of the slurries with additives was confirmed by thermogravimetric analysis (TGA). A correlation predicting the slurry viscosity on the basis of the weight fraction of free water in the slurries with additives was also developed.

Instructional Model and Thinking Skill in Chemistry Class

NASA Astrophysics Data System (ADS)

Langkudi, H. H.

2018-02-01

Chemistry course are considered a difficult lesson for students as evidenced by low learning outcomes on daily tests, mid-semester tests as well as final semester tests. This research intended to investigate the effect of instructional model, thinking skill and the interaction of these variables on students’ achievement in chemistry. Experimental method was applying used 2 x 2 factorial design. The results showed that the use of instructional model with thinking skill influences student’s learning outcomes, so that the chemistry teacher is recommended to pay attention to the learning model, and adjusted to the student’s skill thinking on the chemistry material being taught. The conclusion of this research is that discovery model is suitable for students who have formal thinking skill and conventional model is fit for the students that have concrete thinking skill.

Algebraic Turbulence-Chemistry Interaction Model

NASA Technical Reports Server (NTRS)

Norris, Andrew T.

2012-01-01

The results of a series of Perfectly Stirred Reactor (PSR) and Partially Stirred Reactor (PaSR) simulations are compared to each other over a wide range of operating conditions. It is found that the PaSR results can be simulated by a PSR solution with just an adjusted chemical reaction rate. A simple expression has been developed that gives the required change in reaction rate for a PSR solution to simulate the PaSR results. This expression is the basis of a simple turbulence-chemistry interaction model. The interaction model that has been developed is intended for use with simple one-step global reaction mechanisms and for steady-state flow simulations. Due to the simplicity of the model there is very little additional computational cost in adding it to existing CFD codes.

The behavior of MC3T3-E1 cells on chitosan/poly-L-lysine composite films: effect of nanotopography, surface chemistry, and wettability.

PubMed

Zheng, Zhenhuan; Zhang, Ling; Kong, Lijun; Wang, Aijun; Gong, Yandao; Zhang, Xiufang

2009-05-01

In the present work, a series of composite films were produced from chitosan/poly-L-lysine blend solutions. The surface topography, chemistry, and wettability of composite films were characterized by atomic force microscopy (AFM), attenuated total reflection Fourier transform infrared (ATR-FTIR) spectroscopy, and contact angle assay, respectively. For all composite films, blending with poly-L-lysine induced changes in surface chemistry and wettability. Interestingly, it was also found that increasing poly-L-lysine weight fraction in blend solutions could result in different nanoscaled surface topographic features, which displayed particle-, granule-, or fiber-dominant morphologies. MC3T3-E1 osteoblast-like cells were cultured on all composite films to evaluate the effects of surface nanotopography, chemistry, and wettability on cell behavior. The observations indicated that MC3T3-E1 cell behavior was affected by surface topography, chemistry, and wettability simultaneously and that cells showed strong responses to surface topography. On fiber-dominant surface, cells fully spread with obvious cytoskeleton organization and exhibited significantly higher level of adhesion and proliferation compared with particle- or granule-dominant surfaces. Furthermore, fiber-dominant surface also induced greater expression of mature osteogenic marker osteocalcin and higher mineralization based on RT-PCR and von Kossa staining. The results suggest that topographic modification of chitosan substratum at the nanoscale may be exploited in regulating cell behavior for its applications in tissue engineering.

Impact of two chemistry mechanisms fully coupled with mesoscale model on the atmospheric pollutants distribution

NASA Astrophysics Data System (ADS)

Arteta, J.; Cautenet, S.; Taghavi, M.; Audiffren, N.

Air quality models (AQM) consist of many modules (meteorology, emission, chemistry, deposition), and in some conditions such as: vicinity of clouds or aerosols plumes, complex local circulations (mountains, sea breezes), fully coupled models (online method) are necessary. In order to study the impact of lumped chemical mechanisms in AQM simulations, we examine the ability of both different chemical mechanisms: (i) simplified: Condensed Version of the MOdèle de Chimie Atmosphérique 2.2 (CV-MOCA2.2), and (ii) reference: Regional Atmospheric Chemistry Model (RACM), which are coupled online with the Regional Atmospheric Modeling Systems (RAMS) model, on the distribution of pollutants. During the ESCOMPTE experiment (Expérience sur Site pour COntraindre les Modèles de Pollution et de Transport d'Emissions) conducted over Southern France (including urban and industrial zones), Intensive observation periods (IOP) characterized by various meteorological and mixed chemical conditions are simulated. For both configurations of modeling, numerical results are compared with surface measurements (75 stations) for primary (NO x) and secondary (O 3) species. We point out the impact of the two different chemical mechanisms on the production of species involved in the oxidizing capacity such as ozone and radicals within urban and industrial areas. We highlight that both chemical mechanisms produce very similar results for the main pollutants (NO x and O 3) in three-dimensional (3D) distribution, despite large discrepancies in 0D modeling. For ozone concentration, we found sometimes small differences (5-10 ppb) between the mechanisms under study according to the cases (polluted or not). The relative difference between the two mechanisms over the whole domain is only -7% for ozone from CV-MOCA 2.2 versus RACM. When the order of magnitude is needed rather than an accurate estimate, a reduced mechanism is satisfactory. It has the advantage of running faster (four times less than CPU time on SGI 3800 with 30 processors). Simplified mechanisms are really important to study cases for which an online coupling is necessary between meso-scale and chemistry models (clouds or aerosols plumes impacts, highly variable meteorology).

Validation of the ENVISAT atmospheric chemistry instruments

NASA Astrophysics Data System (ADS)

Snoeij, P.; Koopman, R.; Attema, E.; Zehner, C.; Wursteisen, P.; Dehn, A.; de Laurentius, M.; Frerick, J.; Mantovani, R.; Saavedra de Miguel, L.

Three atmospheric-chemistry sensors form part of the ENVISAT payload that has been placed into orbit in March 2002. This paper presents the ENVISAT mission status and data policy, and reviews the end-to-end performance of the GOMOS, MIPAS and SCIAMACHY observation systems and will discuss the validation aspects of these instruments. In particular, for each instrument, the review addresses mission planning, in-orbit performance, calibration, data processor algorithms and configuration, reprocessing strategy, and product quality control assessment. An important part of the quality assessment is the Geophysical Validation. At the ACVT Validation workshop held in Frascati, Italy, from 3-7 May 2004, scientists and engineers presented analyses of the exhaustive series of tests that have been run on each of ENVISAT atmospheric chemistry sensors since the spacecraft was launched in March 2002. On the basis of workshop results it was decided that most of the data products provided by the ENVISAT atmospheric chemistry instruments are ready for operational delivery. Although the main validation phase for the atmospheric instruments of ENVISAT will be completed soon, ongoing validation products will continue throughout the lifetime of the ENVISAT mission. The long-term validation phase will: Provide assurance of data quality and accuracy for applications such as climate change research Investigate the fully representative range of geophysical conditions Investigate the fully representative range of seasonal cycles Perform long term monitoring for instrumental drifts and other artefacts Validate new products. This paper will also discuss the general status of the validation activities for GOMOS, MIPAS and SCIAMACHY. The main and long-term geophysical validation programme will be presented. The flight and ground-segment planning, configuration and performance characterization will be discussed. The evolution of each of the observation systems has been distinct during the mission history: the GOMOS instrument operation has undergone an important change, and its processing chain is subject of two upgrades. For MIPAS intervention on one of the on-board subsystems has proven necessary, and an important data processing improvement cycle has been completed through reconfiguration of the processing chain. SCIAMACHY operations have required only minor interventions, and the presentation will focus on the processing chain evolution.

Drugs from the Oceans: Marine Natural Products as Leads for Drug Discovery.

PubMed

Altmann, Karl-Heinz

2017-10-25

The marine environment harbors a vast number of species that are the source of a wide array of structurally diverse bioactive secondary metabolites. At this point in time, roughly 27'000 marine natural products are known, of which eight are (were) at the origin of seven marketed drugs, mostly for the treatment of cancer. The majority of these drugs and also of drug candidates currently undergoing clinical evaluation (excluding antibody-drug conjugates) are unmodified natural products, but synthetic chemistry has played a central role in the discovery and/or development of all but one of the approved marine-derived drugs. More than 1000 new marine natural products have been isolated per year over the last decade, but the pool of new and unique structures is far from exhausted. To fully leverage the potential offered by the structural diversity of marine-produced secondary metabolites for drug discovery will require their broad assessment for different bioactivities and the productive interplay between new fermentation technologies, synthetic organic chemistry, and medicinal chemistry, in order to secure compound supply and enable lead optimization.

Earth system modelling on system-level heterogeneous architectures: EMAC (version 2.42) on the Dynamical Exascale Entry Platform (DEEP)

NASA Astrophysics Data System (ADS)

Christou, Michalis; Christoudias, Theodoros; Morillo, Julián; Alvarez, Damian; Merx, Hendrik

2016-09-01

We examine an alternative approach to heterogeneous cluster-computing in the many-core era for Earth system models, using the European Centre for Medium-Range Weather Forecasts Hamburg (ECHAM)/Modular Earth Submodel System (MESSy) Atmospheric Chemistry (EMAC) model as a pilot application on the Dynamical Exascale Entry Platform (DEEP). A set of autonomous coprocessors interconnected together, called Booster, complements a conventional HPC Cluster and increases its computing performance, offering extra flexibility to expose multiple levels of parallelism and achieve better scalability. The EMAC model atmospheric chemistry code (Module Efficiently Calculating the Chemistry of the Atmosphere (MECCA)) was taskified with an offload mechanism implemented using OmpSs directives. The model was ported to the MareNostrum 3 supercomputer to allow testing with Intel Xeon Phi accelerators on a production-size machine. The changes proposed in this paper are expected to contribute to the eventual adoption of Cluster-Booster division and Many Integrated Core (MIC) accelerated architectures in presently available implementations of Earth system models, towards exploiting the potential of a fully Exascale-capable platform.

Physical explanation of the periodic table.

PubMed

Ostrovsky, V N

2003-05-01

The Periodic Table of the elements, the most important generalization in chemistry, is often considered as a representative special case in the study of the relation between chemistry and physics. Its quantum interpretation was initiated, but not completed, by Niels Bohr. In this paper, post-Bohr conceptual developments are discussed from historical and epistemological points of view. The difference between high-precision numerical calculations for individual atoms and the theory of the periodic system as a whole is emphasized. Periodic laws met in Nature are not restricted to the chemical Periodic Table. A comparative study of these laws makes it possible to single out essential features that define the particular pattern of periodicity. It is shown that the periodic system of neutral ground state atoms now has a firm nonempirical quantum-theoretical basis. Alternative approaches, based on group theory and other mathematical schemes, are briefly discussed. It is argued that, while quantum theory is capable of fully accurate calculations for relatively simple atoms or molecular objects, the complexity of polyatomic molecules and chemical reactions guarantees the flourishing of chemistry as a separate scientific discipline.

On-Chip Electrolytic Chemistry for the Tuning of Graphene Devices

NASA Astrophysics Data System (ADS)

Schmucker, Scott; Ruppalt, Laura; Culbertson, James; Do, Jae Won; Lyding, Joseph; Robinson, Jeremy; Cress, Cory

2015-03-01

The inherent interfacial nature of two-dimensional materials has motivated the tuning of these films by choice of substrate or chemical functionalization. Such parameters are generally selected during fabrication, and therefore remain static during device operation. However, the possibility of dynamic chemistry in a tunable solid-state system will enable the development of new devices which fully leverage the rich chemistry of graphenic materials. Here, we fabricate a novel device for localized, dynamic doping and functionalization of graphene that is compatible with CMOS processing. The device is enabled by a top-gated, solid electrochemical cell designed with calcium fluoride (CaF2) substituting the oxide of a traditional MOSFET. When the CaF2 is gated, F flows from cathode to anode, segregating Ca and F. In this work, one electrode is graphene. When saturated with fluorine, graphene undergoes covalent modification, becoming a wide-bandgap semiconductor. In contrast, when functionalized with calcium or dilute fluorine, graphene is electron or hole doped, respectively. With transport, Raman, and XPS, we demonstrate this lithographically localized and reversible modulation of graphene's electronic and chemical character.

First-Principles Investigation of Lithium Polysulfide Structure and Behavior in Solution

DOE PAGES

Kamphaus, Ethan P.; Balbuena, Perla B.

2017-09-07

We present the Lithium-Sulfur battery is a promising next generation energy storage technology that could meet the demands of modern society with a theoretical specific energy near 2500 W h kg -1. However, this battery chemistry faces unique problems such as the parasitic polysulfide shuttle reaction which hinders battery performance severely. This shuttle phenomenon is caused by solubilities of intermediate reaction products in the electrolyte during the reduction chemistry of the battery. With molecular simulation and computational chemistry tools, we studied the thermodynamics, solvation structure, and dynamics of the long-chain lithium polysulfide species Li 2S 6 and Li 2S 8more » in dimethoxyethane and 1,3-dioxolane to gain a deeper fundamental understanding of this process. We determined the structure of the 1st solvation shell for Li + as well as those of Li 2S 6, Li 2S 8 closed and Li 2S 8 linear in pure solvents and solvents with extra Li + added. Finally, the lithium polysulfide species were found not to favor dissociation and would most likely exist as fully lithiated species in solution.« less

First-Principles Investigation of Lithium Polysulfide Structure and Behavior in Solution

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kamphaus, Ethan P.; Balbuena, Perla B.

We present the Lithium-Sulfur battery is a promising next generation energy storage technology that could meet the demands of modern society with a theoretical specific energy near 2500 W h kg -1. However, this battery chemistry faces unique problems such as the parasitic polysulfide shuttle reaction which hinders battery performance severely. This shuttle phenomenon is caused by solubilities of intermediate reaction products in the electrolyte during the reduction chemistry of the battery. With molecular simulation and computational chemistry tools, we studied the thermodynamics, solvation structure, and dynamics of the long-chain lithium polysulfide species Li 2S 6 and Li 2S 8more » in dimethoxyethane and 1,3-dioxolane to gain a deeper fundamental understanding of this process. We determined the structure of the 1st solvation shell for Li + as well as those of Li 2S 6, Li 2S 8 closed and Li 2S 8 linear in pure solvents and solvents with extra Li + added. Finally, the lithium polysulfide species were found not to favor dissociation and would most likely exist as fully lithiated species in solution.« less

Factors Affecting Teaching the Concept of Renewable Energy in Technology Assisted Environments and Designing Processes in the Distance Education Model

ERIC Educational Resources Information Center

Yucel, A. Seda

2007-01-01

The energy policies of today focus mainly on sustainable energy systems and renewable energy resources. Chemistry is closely related to energy recycling, energy types, renewable energy, and nature-energy interaction; therefore, it is now an obligation to enrich chemistry classes with renewable energy concepts and related awareness. Before creating…

Composite Reinforcement using Boron Nitride Nanotubes

DTIC Science & Technology

2014-05-09

while retaining the nanotube structure. This project involves the use of computational quantum chemistry to study interactions of aluminium (Al...small clusters of 1–4 metal atoms. The effect of varying the radius of the nanotubes and the size of aluminium and titanium clusters was considered...15. SUBJECT TERMS Boron Nitride Nanotubes, composite materials, Aluminum Alloys , Titanium Alloy , Theoretical Chemistry 16. SECURITY

Content-Related Interactions and Methods of Reasoning within Self-Initiated Organic Chemistry Study Groups

ERIC Educational Resources Information Center

Christian, Karen Jeanne

2011-01-01

Students often use study groups to prepare for class or exams; yet to date, we know very little about how these groups actually function. This study looked at the ways in which undergraduate organic chemistry students prepared for exams through self-initiated study groups. We sought to characterize the methods of social regulation, levels of…

Computer Based Instructional Techniques in Undergraduate Introductory Organic Chemistry: Rationale, Developmental Techniques, Programming Strategies and Evaluation.

ERIC Educational Resources Information Center

Culp, G. H.; And Others

Over 100 interactive computer programs for use in general and organic chemistry at the University of Texas at Austin have been prepared. The rationale for the programs is based upon the belief that computer-assisted instruction (CAI) can improve education by, among other things, freeing teachers from routine tasks, measuring entry skills,…

An Investigation of Zimbabwe High School Chemistry Students' Laboratory Work-Based Images of the Nature of Science

ERIC Educational Resources Information Center

Vhurumuku, Elaosi; Holtman, Lorna; Mikalsen, Oyvind; Kolsto, Stein D.

2006-01-01

This study investigates the proximal and distal images of the nature of science (NOS) that A-level students develop from their participation in chemistry laboratory work. We also explored the nature of the interactions among the students' proximal and distal images of the NOS and students' participation in laboratory work. Students' views of the…

Exploring the Nature of the H[subscript 2] Bond. 1. Using Spreadsheet Calculations to Examine the Valence Bond and Molecular Orbital Methods

ERIC Educational Resources Information Center

Halpern, Arthur M.; Glendening, Eric D.

2013-01-01

A three-part project for students in physical chemistry, computational chemistry, or independent study is described in which they explore applications of valence bond (VB) and molecular orbital-configuration interaction (MO-CI) treatments of H[subscript 2]. Using a scientific spreadsheet, students construct potential-energy (PE) curves for several…

The Effectiveness of the Chemistry Problem Based Learning (PBL) via FB among Pre-University Students

ERIC Educational Resources Information Center

Sunar, Mohd Shahir Mohamed; Shaari, Ahmad Jelani

2017-01-01

The impact of social media, such as Facebook in various fields including education is undeniable. The main objective of this study is to examine the effect of the interaction between students' learning styles and learning approaches on their achievements in the chemistry subject using the Problem-Based Learning (PBL) method through Facebook. The…

Examining the Relationship between Students' Understanding of the Nature of Models and Conceptual Learning in Biology, Physics, and Chemistry

ERIC Educational Resources Information Center

Gobert, Janice D.; O'Dwyer, Laura; Horwitz, Paul; Buckley, Barbara C.; Levy, Sharona Tal; Wilensky, Uri

2011-01-01

This research addresses high school students' understandings of the nature of models, and their interaction with model-based software in three science domains, namely, biology, physics, and chemistry. Data from 736 high school students' understandings of models were collected using the Students' Understanding of Models in Science (SUMS) survey as…

Plasma-water interactions at atmospheric pressure in a dc microplasma

NASA Astrophysics Data System (ADS)

Patel, Jenish; Němcová, Lucie; Mitra, Somak; Graham, William; Maguire, Paul; Švrček, Vladimir; Mariotti, Davide

2013-09-01

Plasma-liquid interactions generate a variety of chemical species that are very useful for the treatment of many materials and that makes plasma-induced liquid chemistry (PiLC) very attractive for industrial applications. The understanding of plasma-induced chemistry with water can open up a vast range of plasma-activated chemistry in liquid with enormous potential for the synthesis of chemical compounds, nanomaterials synthesis and functionalization. However, this basic understanding of the chemistry occurring at the plasma-liquid interface is still poor. In the present study, different properties of water are analysed when processed by plasma at atmospheric-pressure with different conditions. In particular, pH, temperature and conductivity of water are measured against current and time of plasma processing. We also observed the formation of molecular oxygen (O2) and hydrogen peroxide (H2O2) for the same plasma conditions. The current of plasma processing was found to affect the water properties and the production of hydrogen peroxide in water. The relation between the number of electrons injected from plasma in water and the number of H2O2 molecules was established and based on these results a scenario of reactions channels activated by plasma-water interface is concluded.

Experience with turbulence interaction and turbulence-chemistry models at Fluent Inc.

NASA Technical Reports Server (NTRS)

Choudhury, D.; Kim, S. E.; Tselepidakis, D. P.; Missaghi, M.

1995-01-01

This viewgraph presentation discusses (1) turbulence modeling: challenges in turbulence modeling, desirable attributes of turbulence models, turbulence models in FLUENT, and examples using FLUENT; and (2) combustion modeling: turbulence-chemistry interaction and FLUENT equilibrium model. As of now, three turbulence models are provided: the conventional k-epsilon model, the renormalization group model, and the Reynolds-stress model. The renormalization group k-epsilon model has broadened the range of applicability of two-equation turbulence models. The Reynolds-stress model has proved useful for strongly anisotropic flows such as those encountered in cyclones, swirlers, and combustors. Issues remain, such as near-wall closure, with all classes of models.

Development and application of the GIM code for the Cyber 203 computer

NASA Technical Reports Server (NTRS)

Stainaker, J. F.; Robinson, M. A.; Rawlinson, E. G.; Anderson, P. G.; Mayne, A. W.; Spradley, L. W.

1982-01-01

The GIM computer code for fluid dynamics research was developed. Enhancement of the computer code, implicit algorithm development, turbulence model implementation, chemistry model development, interactive input module coding and wing/body flowfield computation are described. The GIM quasi-parabolic code development was completed, and the code used to compute a number of example cases. Turbulence models, algebraic and differential equations, were added to the basic viscous code. An equilibrium reacting chemistry model and implicit finite difference scheme were also added. Development was completed on the interactive module for generating the input data for GIM. Solutions for inviscid hypersonic flow over a wing/body configuration are also presented.

Robust impact of coupled stratospheric ozone chemistry on the response of the Austral circulation to increased greenhouse gases

NASA Astrophysics Data System (ADS)

Chiodo, G.; Polvani, L. M.

2016-12-01

Due to computational constraints, interactive stratospheric chemistry is commonly neglected in most GCMs participating in inter-comparison projects. The impact of this simplification on the modeled response to external forcings remains largely unexplored. In this work, we examine the impact of the stratospheric chemistry coupling on the SH circulation response to an abrupt quadrupling of CO2. We accomplish this with a version of the Whole Atmosphere Community Climate (WACCM) model, which allows coupling and de-coupling stratospheric chemistry, without altering any other physical parameterization. We find that the chemistry coupling in WACCM significantly reduces (by about 20%) the response of both eddy-driven mid-latitude jet and the Hadley Cell strength, without altering the surface temperature response. This behavior is linked to the representation of stratospheric ozone, and its effects on the meridional temperature gradient at the extratropical tropopause. Our results imply that neglecting stratospheric ozone chemistry results in a potential overestimation of the circulation response to GHGs. Hence, stratospheric ozone chemistry produces a substantial negative feedback on the response of the atmospheric circulation to increased greenhouse gases.

Computational Chemistry in the Pharmaceutical Industry: From Childhood to Adolescence.

PubMed

Hillisch, Alexander; Heinrich, Nikolaus; Wild, Hanno

2015-12-01

Computational chemistry within the pharmaceutical industry has grown into a field that proactively contributes to many aspects of drug design, including target selection and lead identification and optimization. While methodological advancements have been key to this development, organizational developments have been crucial to our success as well. In particular, the interaction between computational and medicinal chemistry and the integration of computational chemistry into the entire drug discovery process have been invaluable. Over the past ten years we have shaped and developed a highly efficient computational chemistry group for small-molecule drug discovery at Bayer HealthCare that has significantly impacted the clinical development pipeline. In this article we describe the setup and tasks of the computational group and discuss external collaborations. We explain what we have found to be the most valuable and productive methods and discuss future directions for computational chemistry method development. We share this information with the hope of igniting interesting discussions around this topic. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Art, auto-mechanics, and supramolecular chemistry. A merging of hobbies and career.

PubMed

Anslyn, Eric V

2016-01-01

While the strict definition of supramolecular chemistry is "chemistry beyond the molecule", meaning having a focus on non-covalent interactions, the field is primarily associated with the creation of synthetic receptors and self-assembly. For synthetic ease, the receptors and assemblies routinely possess a high degree of symmetry, which lends them an aspect of aesthetic beauty. Pictures of electron orbitals similarly can be seen as akin to works of art. This similarity was an early draw for me to the fields of supramolecular chemistry and molecular orbital theory, because I grew up in a household filled with art. In addition to art, my childhood was filled with repairing and constructing mechanical entities, such as internal combustion motors, where many components work together to achieve a function. Analogously, the field of supramolecular chemistry creates systems of high complexity that achieve functions or perform tasks. Therefore, in retrospect a career in supramolecular chemistry appears to be simply an extension of childhood hobbies involving art and auto-mechanics.

Art, auto-mechanics, and supramolecular chemistry. A merging of hobbies and career

PubMed Central

2016-01-01

Summary While the strict definition of supramolecular chemistry is “chemistry beyond the molecule”, meaning having a focus on non-covalent interactions, the field is primarily associated with the creation of synthetic receptors and self-assembly. For synthetic ease, the receptors and assemblies routinely possess a high degree of symmetry, which lends them an aspect of aesthetic beauty. Pictures of electron orbitals similarly can be seen as akin to works of art. This similarity was an early draw for me to the fields of supramolecular chemistry and molecular orbital theory, because I grew up in a household filled with art. In addition to art, my childhood was filled with repairing and constructing mechanical entities, such as internal combustion motors, where many components work together to achieve a function. Analogously, the field of supramolecular chemistry creates systems of high complexity that achieve functions or perform tasks. Therefore, in retrospect a career in supramolecular chemistry appears to be simply an extension of childhood hobbies involving art and auto-mechanics. PMID:26977197

Gas Hydrate Stability at Low Temperatures and High Pressures with Applications to Mars and Europa

NASA Technical Reports Server (NTRS)

Marion, G. M.; Kargel, J. S.; Catling, D. C.

2004-01-01

Gas hydrates are implicated in the geochemical evolution of both Mars and Europa [1- 3]. Most models developed for gas hydrate chemistry are based on the statistical thermodynamic model of van der Waals and Platteeuw [4] with subsequent modifications [5-8]. None of these models are, however, state-of-the-art with respect to gas hydrate/electrolyte interactions, which is particularly important for planetary applications where solution chemistry may be very different from terrestrial seawater. The objectives of this work were to add gas (carbon dioxide and methane) hydrate chemistries into an electrolyte model parameterized for low temperatures and high pressures (the FREZCHEM model) and use the model to examine controls on gas hydrate chemistries for Mars and Europa.

A Global Model of Meteoric Sodium

NASA Technical Reports Server (NTRS)

Marsh, Daniel R.; Janches, Diego; Feng, Wuhu; Plane, John M. C.

2013-01-01

A global model of sodium in the mesosphere and lower thermosphere has been developed within the framework of the National Center for Atmospheric Research's Whole Atmosphere Community Climate Model (WACCM). The standard fully interactive WACCM chemistry module has been augmented with a chemistry scheme that includes nine neutral and ionized sodium species. Meteoric ablation provides the source of sodium in the model and is represented as a combination of a meteoroid input function (MIF) and a parameterized ablation model. The MIF provides the seasonally and latitudinally varying meteoric flux which is modeled taking into consideration the astronomical origins of sporadic meteors and considers variations in particle entry angle, velocity, mass, and the differential ablation of the chemical constituents. WACCM simulations show large variations in the sodium constituents over time scales from days to months. Seasonality of sodium constituents is strongly affected by variations in the MIF and transport via the mean meridional wind. In particular, the summer to winter hemisphere flow leads to the highest sodium species concentrations and loss rates occurring over the winter pole. In the Northern Hemisphere, this winter maximum can be dramatically affected by stratospheric sudden warmings. Simulations of the January 2009 major warming event show that it caused a short-term decrease in the sodium column over the polar cap that was followed by a factor of 3 increase in the following weeks. Overall, the modeled distribution of atomic sodium in WACCM agrees well with both ground-based and satellite observations. Given the strong sensitivity of the sodium layer to dynamical motions, reproducing its variability provides a stringent test of global models and should help to constrain key atmospheric variables in this poorly sampled region of the atmosphere.

Effects of Langmuir Turbulence on Reactive Tracers in the Upper Ocean

NASA Astrophysics Data System (ADS)

Smith, K.; Hamlington, P.; Niemeyer, K.; Fox-Kemper, B.; Lovenduski, N. S.

2017-12-01

Reactive tracers such as carbonate chemical species play important roles in the oceanic carbon cycle, allowing the ocean to hold 60 times more carbon than the atmosphere. However, uncertainties in regional ocean sinks for anthropogenic CO2 are still relatively high. Many carbonate species are non-conserved, flux across the air-sea interface, and react on time scales similar to those of ocean turbulent processes, such as small-scale wave-driven Langmuir turbulence. All of this complexity gives rise to heterogeneous tracer distributions that are not fully understood and can greatly affect the rate at which CO2 fluxes across the air-sea interface. In order to more accurately model the biogeochemistry of the ocean in Earth system models (ESMs), a better understanding of the fundamental interactions between these reactive tracers and relevant turbulent processes is required. Research on reacting flows in other contexts has shown that the most significant tracer-flow couplings occur when coherent structures in the flow have timescales that rival reaction time scales. Langmuir turbulence, a 3D, small-scale, wave-driven process, has length and time scales on the order of O(1-100m) and O(1-10min), respectively. Once CO2 transfers across the air-sea interface, it reacts with seawater in a series of reactions whose rate limiting steps have time scales of 10-25s. This similarity in scales warrants further examination into interactions between these small-scale physical and chemical processes. In this presentation, large eddy simulations are used to examine the evolution of reactive tracers in the presence of realistic upper ocean wave- and shear-driven turbulence. The reactive tracers examined are those specifically involved in non-biological carbonate chemistry. The strength of Langmuir turbulence is varied in order to determine a relationship between the degree of enhancement (or reduction) of carbon that is fluxed across the air-sea interface due to the presence of Langmuir turbulence. By examining different reaction chemistry and surface forcing scenarios, the coupled turbulence-reactive tracer dynamics are connected with spatial and statistical properties of the resulting tracer fields. These results, along with implications for development of reduced order reactive tracer models, are discussed.

Role of clouds, aerosols, and aerosol-cloud interaction in 20th century simulations with GISS ModelE2

NASA Astrophysics Data System (ADS)

Nazarenko, L.; Rind, D. H.; Bauer, S.; Del Genio, A. D.

2015-12-01

Simulations of aerosols, clouds and their interaction contribute to the major source of uncertainty in predicting the changing Earth's energy and in estimating future climate. Anthropogenic contribution of aerosols affects the properties of clouds through aerosol indirect effects. Three different versions of NASA GISS global climate model are presented for simulation of the twentieth century climate change. All versions have fully interactive tracers of aerosols and chemistry in both the troposphere and stratosphere. All chemical species are simulated prognostically consistent with atmospheric physics in the model and the emissions of short-lived precursors [Shindell et al., 2006]. One version does not include the aerosol indirect effect on clouds. The other two versions include a parameterization of the interactive first indirect aerosol effect on clouds following Menon et al. [2010]. One of these two models has the Multiconfiguration Aerosol Tracker of Mixing state (MATRIX) that permits detailed treatment of aerosol mixing state, size, and aerosol-cloud activation. The main purpose of this study is evaluation of aerosol-clouds interactions and feedbacks, as well as cloud and aerosol radiative forcings, for the twentieth century climate under different assumptions and parameterizations for aerosol, clouds and their interactions in the climate models. The change of global surface air temperature based on linear trend ranges from +0.8°C to +1.2°C between 1850 and 2012. Water cloud optical thickness increases with increasing temperature in all versions with the largest increase in models with interactive indirect effect of aerosols on clouds, which leads to the total (shortwave and longwave) cloud radiative cooling trend at the top of the atmosphere. Menon, S., D. Koch, G. Beig, S. Sahu, J. Fasullo, and D. Orlikowski (2010), Black carbon aerosols and the third polar ice cap, Atmos. Chem. Phys., 10,4559-4571, doi:10.5194/acp-10-4559-2010. Shindell, D., G. Faluvegi, N. Unger, E. Aguilar, G.A. Schmidt, D.M. Koch, S.E. Bauer, and J.R. Miller (2006), Simulations of preindustrial, present-day, and 2100 conditions in the NASA GISS composition and climate model G-PUCCINI, Atmos. Chem. Phys., 6, 4427-4459.

Integrated Platform for Expedited Synthesis–Purification–Testing of Small Molecule Libraries

PubMed Central

2017-01-01

The productivity of medicinal chemistry programs can be significantly increased through the introduction of automation, leading to shortened discovery cycle times. Herein, we describe a platform that consolidates synthesis, purification, quantitation, dissolution, and testing of small molecule libraries. The system was validated through the synthesis and testing of two libraries of binders of polycomb protein EED, and excellent correlation of obtained data with results generated through conventional approaches was observed. The fully automated and integrated platform enables batch-supported compound synthesis based on a broad array of chemical transformations with testing in a variety of biochemical assay formats. A library turnaround time of between 24 and 36 h was achieved, and notably, each library synthesis produces sufficient amounts of compounds for further evaluation in secondary assays thereby contributing significantly to the shortening of medicinal chemistry discovery cycles. PMID:28435537

Simulation of a hydrocarbon fueled scramjet exhaust

NASA Technical Reports Server (NTRS)

Leng, J.

1982-01-01

Exhaust nozzle flow fields for a fully integrated, hydrocarbon burning scramjet were calculated for flight conditions of M (undisturbed free stream) = 4 at 6.1 km altitude and M (undisturbed free stream) = 6 at 30.5 km altitude. Equilibrium flow, frozen flow, and finite rate chemistry effects are considered. All flow fields were calculated by method of characteristics. Finite rate chemistry results were evaluated by a one dimensional code (Bittker) using streamtube area distributions extracted from the equilibrium flow field, and compared to very slow artificial rate cases for the same streamtube area distribution. Several candidate substitute gas mixtures, designed to simulate the gas dynamics of the real engine exhaust flow, were examined. Two mixtures are found to give excellent simulations of the specified exhaust flow fields when evaluated by the same method of characteristics computer code.

Over 20 years of reaction access systems from MDL: a novel reaction substructure search algorithm.

PubMed

Chen, Lingran; Nourse, James G; Christie, Bradley D; Leland, Burton A; Grier, David L

2002-01-01

From REACCS, to MDL ISIS/Host Reaction Gateway, and most recently to MDL Relational Chemistry Server, a new product based on Oracle data cartridge technology, MDL's reaction database management and retrieval systems have undergone great changes. The evolution of the system architecture is briefly discussed. The evolution of MDL reaction substructure search (RSS) algorithms is detailed. This article mainly describes a novel RSS algorithm. This algorithm is based on a depth-first search approach and is able to fully and prospectively use reaction specific information, such as reacting center and atom-atom mapping (AAM) information. The new algorithm has been used in the recently released MDL Relational Chemistry Server and allows the user to precisely find reaction instances in databases while minimizing unrelated hits. Finally, the existing and new RSS algorithms are compared with several examples.

Models for Cometary Comae Containing Negative Ions

NASA Technical Reports Server (NTRS)

Cordiner, M. A.; Charnley, S. B.

2012-01-01

The presence of negative ions (anions) in cometary comae is known from Giotto mass spectrometry of IP/Halley. The anions O(-), OH(-), C(-), CH(-) and CN(-) have been detected, as well as unidentified anions with masses 22-65 and 85-110 amu [I]. Organic molecular anions such as C4H(-) and C6H(-) are known to have a significant impact on the charge balance of interstellar clouds and circumstellar envelopes and have been shown to act as catalysts for the gas phase synthesis of larger hydrocarbon molecules in the ISM, but their importance in cometary comae has not yet been fully explored. We present details of our new models for the chemistry of cometary comae that include atomic and molecular anions. We calculate the impact of these anions on the charge balance and examine their importance for cometary coma chemistry.

Increasing Interactive Activity: Using Technology to Enhance Interaction between Teachers, Students and Learning Material.

ERIC Educational Resources Information Center

Bucknall, Ruary

1996-01-01

Overview of the interactive technologies used by the Northern Territory Secondary Correspondence School in Australia: print media utilizing desktop publishing and electronic transfer; telephone or H-F radio; interactive television; and interactive computing. More fully describes its interactive CD-ROM courses. Emphasizes that the programs are…

Development of a MELCOR Sodium Chemistry (NAC) Package - FY17 Progress.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Louie, David; Humphries, Larry L.

This report describes the status of the development of MELCOR Sodium Chemistry (NAC) package. This development is based on the CONTAIN-LMR sodium physics and chemistry models to be implemented in MELCOR. In the past three years, the sodium equation of state as a working fluid from the nuclear fusion safety research and from the SIMMER code has been implemented into MELCOR. The chemistry models from the CONTAIN-LMR code, such as the spray and pool fire mode ls, have also been implemented into MELCOR. This report describes the implemented models and the issues encountered. Model descriptions and input descriptions are provided.more » Development testing of the spray and pool fire models is described, including the code-to-code comparison with CONTAIN-LMR. The report ends with an expected timeline for the remaining models to be implemented, such as the atmosphere chemistry, sodium-concrete interactions, and experimental validation tests .« less

Applications of the Cambridge Structural Database in organic chemistry and crystal chemistry.

PubMed

Allen, Frank H; Motherwell, W D Samuel

2002-06-01

The Cambridge Structural Database (CSD) and its associated software systems have formed the basis for more than 800 research applications in structural chemistry, crystallography and the life sciences. Relevant references, dating from the mid-1970s, and brief synopses of these papers are collected in a database, DBUse, which is freely available via the CCDC website. This database has been used to review research applications of the CSD in organic chemistry, including supramolecular applications, and in organic crystal chemistry. The review concentrates on applications that have been published since 1990 and covers a wide range of topics, including structure correlation, conformational analysis, hydrogen bonding and other intermolecular interactions, studies of crystal packing, extended structural motifs, crystal engineering and polymorphism, and crystal structure prediction. Applications of CSD information in studies of crystal structure precision, the determination of crystal structures from powder diffraction data, together with applications in chemical informatics, are also discussed.

Do biofilms and clays alter the chemistry and fabric of a hyper-alklaine, saline, non-marine carbonate precipitate?

NASA Astrophysics Data System (ADS)

Rogerson, Michael; Saunders, Paul; Mercedes-Martin, Ramon; Brasier, Alex; Pedley, Martyn

2015-04-01

Non-marine carbonates comprise a hugely diverse family of deposits, which reflect a constellation of forcing factors from local hydraulics to regional climatology. However, the two dominant controls on precipitation are solution chemistry and benthic microbial biogeochemistry. Here, we present a unifying concept for understanding how these controls influence deposit characteristics, and re-emphasise the importance of biofilms. It is generally accepted that biofilms play an important part in the precipitation of authigenic minerals in a wide variety of settings. In carbonate settings, biofilms are recognised to increase the amount of calcite precipitation and alter the geometry and coarse scale petrography of the precipitate. They determine at what water marginal water chemistries calcite starts to precipitate and microbialites give way to chemical limestones. Biofilms also interact with ambient water, controlling chemical accumulation transport. New evidence, drawn from unique experimental approaches, is demonstrating that biofilm influence extends to control of calcite trace element composition, and crystal scale fabric. Under tightly controlled temperature and chemical conditions, fully replicated experiments show that Mg incorporation into tufa carbonate defies the expected thermodynamic control. However, there is a pronounced influence on (Mg/Ca)calcite from precipitation rate, so that rapidly forming precipitates develop with very low magnesium content indicating kinetic control on fractionation. Calcite precipitation rate in these experiments is controlled by biofilm growth rate and reflects kinetic fractionation arises from the electrochemical activity of extracellular organic acids. These effects are therefore likely to occur wherever these molecules occur, including stromatolites, soil and lake carbonates and (via colloidal organic acids) speleothems. The presence of Extracellular polymeric substances (EPS), even without the presence of cells, also alters precipitation style. Spherular and shrubby calcite growths are well known from the geological record, but their environmental significance is not clear. Sterile, microcosm experiments have shown that these forms occur in saline, hyperalkaline settings ' but only in the presence of organic acid molecules in solution. The presence of inorganic materials (hydrated magnesium clays) does not impact on precipitate morphology, and reduces the precipitation rate of calcite.

Atmospheric Chemistry Over Southern Africa

NASA Technical Reports Server (NTRS)

Gatebe, Charles K.; Levy, Robert C.; Thompson, Anne M.

2011-01-01

During the southern African dry season, regional haze from mixed industrial pollution, biomass burning aerosol and gases from domestic and grassland fires, and biogenic sources from plants and soils is worsened by a semi-permanent atmosphere gyre over the subcontinent. These factors were a driver of several major international field campaigns in the 1990s and early 2000s, and attracted many scientists to the region. Some researchers were interested in understanding fundamental processes governing chemistry of the atmosphere and interaction with climate change. Others found favorable conditions for evaluating satellite-derived measurements of atmospheric properties and a changing land surface. With that background in mind a workshop on atmospheric chemistry was held in South Africa. Sponsored by the International Commission for Atmospheric Chemistry and Global Pollution (ICACGP; http://www.icacgp.org/), the workshop received generous support from the South African power utility, Eskom, and the Climatology Research Group of the University of the Witwatersrand, Johannesburg, South Africa. The purpose of the workshop was to review some earlier findings as well as more recent findings on southern African climate vulnerability, chemical changes due to urbanization, land-use modification, and how these factors interact. Originally proposed by John Burrows, president of ICACGP, the workshop was the first ICACGP regional workshop to study the interaction of air pollution with global chemical and climate change. Organized locally by the University of the Witwatersrand, the workshop attracted more than 60 delegates from South Africa, Mozambique, Botswana, Zimbabwe, France, Germany, Canada, and the United States. More than 30 presentations were given, exploring both retrospective and prospective aspects of the science. In several talks, attention was focused on southern African chemistry, atmospheric pollution monitoring, and climate processes as they were studied in the field campaigns such as Transport and Atmospheric Chemistry Near the Equator-Atlantic (TRACE-A), Southern African Fire-Atmosphere Research Initiative (SAFARI-92), and Southern African Regional Science Initiative (SAFARI 2000). Since those large international efforts, satellites have matured enough to enable quantifiable measurements of regional land surface, atmosphere, and ocean. In addition, global and chemical transport models have also been advanced to incorporate various data. Thus, the timing of the workshop was right for a full-fledged re-assessment of the chemistry, physics, and socio-economical impacts caused by pollution in the region, including a characterization of sources, deposition, and feedbacks with climate change.

The Nature and Level of Learner-Learner Interaction in a Chemistry Massive Open Online Course (MOOC)

ERIC Educational Resources Information Center

Tawfik, Andrew A.; Reeves, Todd D.; Stich, Amy E.; Gill, Anila; Hong, Chenda; McDade, Joseph; Pillutla, Venkata Sai; Zhou, Xiaoshu; Giabbanelli, Philippe J.

2017-01-01

Similar to other online courses, massive open online courses (MOOCs) often rely on learner-learner interaction as a mechanism to promote learning. However, little is known at present about learner-learner interaction in these nascent informal learning environments. While some studies have explored MOOC participant perceptions of learner-learner…

Designing for Interaction, Thinking and Academic Achievement in a Tanzanian Undergraduate Chemistry Course

ERIC Educational Resources Information Center

Msonde, Sydney Enock; Van Aalst, Jan

2017-01-01

Virtual learning environments are used in higher education around the world to promote student learning. However, in many countries it has not yielded the expected effect on student interaction and learning. The purpose of this study was to investigate whether the use of certain pedagogical approaches would promote student interaction,…

Solid-Phase Synthesis of Diverse Peptide Tertiary Amides By Reductive Amination

PubMed Central

Pels, Kevin; Kodadek, Thomas

2015-01-01

The synthesis of libraries of conformationally-constrained peptide-like oligomers is an important goal in combinatorial chemistry. In this regard an attractive building block is the N-alkylated peptide, also known as peptide tertiary amide (PTA). PTAs are strongly biased conformationally due to allylic 1,3 strain interactions. We report here an improved synthesis of these species on solid supports through the use of reductive amination chemistry using amino acid-terminated, bead-displayed oligomers and diverse aldehydes. The utility of this chemistry is demonstrated by the synthesis of a library of 10,000 mixed peptoid-PTA oligomers. PMID:25695359

Solid-phase synthesis of diverse peptide tertiary amides by reductive amination.

PubMed

Pels, Kevin; Kodadek, Thomas

2015-03-09

The synthesis of libraries of conformationally constrained peptide-like oligomers is an important goal in combinatorial chemistry. In this regard an attractive building block is the N-alkylated peptide, also known as a peptide tertiary amide (PTA). PTAs are conformationally constrained because of allylic 1,3 strain interactions. We report here an improved synthesis of these species on solid supports through the use of reductive amination chemistry using amino acid-terminated, bead-displayed oligomers and diverse aldehydes. The utility of this chemistry is demonstrated by the synthesis of a library of 10,000 mixed peptoid-PTA oligomers.

Improving Ionic Conductivity and Lithium-Ion Transference Number in Lithium-Ion Battery Separators.

PubMed

Zahn, Raphael; Lagadec, Marie Francine; Hess, Michael; Wood, Vanessa

2016-12-07

The microstructure of lithium-ion battery separators plays an important role in separator performance; however, here we show that a geometrical analysis falls short in predicting the lithium-ion transport in the electrolyte-filled pore space. By systematically modifying the surface chemistry of a commercial polyethylene separator while keeping its microstructure unchanged, we demonstrate that surface chemistry, which alters separator-electrolyte interactions, influences ionic conductivity and lithium-ion transference number. Changes in separator surface chemistry, particularly those that increase lithium-ion transference numbers can reduce voltage drops across the separator and improve C-rate capability.

Stem wood properties of Populus tremuloides, Betula papyrifera and Acer saccharum saplings after three years of treatments to elevated carbon dioxide and ozone

Treesearch

Seija Kaakinen; Katri Kostiainen; Fredrik Ek; Pekka Saranpaa; Mark E. Kubiske; Jaak Sober; David F. Karnosky; Elina Vapaavuori

2004-01-01

The aim of this study was to examine the effects of elevated carbon dioxide [CO2] and ozone [O3] and their interaction on wood chemistry and anatomy of five clones of 3-year-old trembling aspen (Populus tremuloides Michx.). Wood chemistry was studied also on paper birch (Betula papyrifera...

The influence of chemistry, production and community composition under elevated atmospheric CO2 and tropospheric O3 in a northern hardwood ecosystem

Treesearch

Lingli Liu; John S. King; Christian P. Giardina; Fitzgerald L. Booker

2009-01-01

We examined the effects of elevated CO2 and O3 and their interaction on leaf litter chemistry and decomposition in pure stands of aspen (Populus tremuloides) and mixed stands of birch (Betula papyrifera) and aspen at the Aspen Free Air CO2 Enrichment (FACE) experiment. A 935-day in situ incubation...

Teamharmony: Employing Matchmaking Algorithms to Team-Building

DTIC Science & Technology

2017-12-01

Army1 A. HUMAN CHEMISTRY Within groups of people , there exists the powerful social phenomenon known as human chemistry. Although many definitions...which occur when two or more people interact, and cause the resulting relationship to be positively cohesive or toxic. Much like the weather, human...use experiential intuition when staffing teams. Apart from SOF units, there are no systems in place to gauge psychological makeup. Figure 2

Exploring Interactive and Dynamic Simulations Using a Computer Algebra System in an Advanced Placement Chemistry Course

ERIC Educational Resources Information Center

Matsumoto, Paul S.

2014-01-01

The article describes the use of Mathematica, a computer algebra system (CAS), in a high school chemistry course. Mathematica was used to generate a graph, where a slider controls the value of parameter(s) in the equation; thus, students can visualize the effect of the parameter(s) on the behavior of the system. Also, Mathematica can show the…

Mathematics Models in Chemistry--An Innovation for Non-Mathematics and Non-Science Majors

ERIC Educational Resources Information Center

Rash, Agnes M.; Zurbach, E. Peter

2004-01-01

The intention of this article is to present a year-long interdisciplinary course, Mathematical Models in Chemistry. The course is comprised of eleven units, each of which has both a mathematical and a chemical component. A syllabus of the course is given and the format of the class is explained. The interaction of the professors and the content is…

Information technology in chemistry research and education: Part I. Ab initio studies on the hydrolysis of aromatic diazonium ions. Part II. Theoretical study and molecular modeling of non-covalent interactions. Part III. Applying information technology in chemistry education

NASA Astrophysics Data System (ADS)

Wu, Zhengyu

Part I of this dissertation studies the bonding in chemical reactions, while Part II studies the bonding related to inter- and intra-molecular interactions. Part III studies the application of IT technology in chemistry education. Part I of this dissertation (chapter 1 and chapter 2) focuses on the theoretical studies on the mechanism of the hydrolysis reactions of benzenediazonium ion and guaninediazonium ion. The major conclusion is that in hydrolysis reactions the "unimolecular mechanism" actually has to involve the reacting solvent molecule. Therefore, the unimolecular pathway can only serve as a conceptual model but will not happen in the reality. Chapter I concludes that the hydrolysis reaction of benzenediazonium ion takes the direct SN2Ar mechanism via a transition state but without going through a pre-coordination complex. Chapter 2 concludes that the formation of xanthine from the dediazoniation reaction of guaninediazonium ion in water takes the SN2Ar pathway without a transition state. And oxanine might come from an intermediate formed by the bimolecular deprotonation of the H atom on N3 of guaninediazonium ion synchronized with the pyrimidine ring opening reaction. Part II of this dissertation includes chapters 3, 4, and 5. Chapter 3 studies the quadrupole moment of benzene and quadrupole-quadrupole interactions. We concluded that the quadrupole-quadrupole interaction is important in the arene-arene interactions. Our study shows the most stable structure of benzene dimer is the point-to-face T-shaped structure. Chapter 4 studies the intermolecular interactions that result in the disorder of the crystal of 4-Chloroacetophenone-(4-methoxyphenylethylidene). We analyzed all the nearest neighbor interactions within that crystal and found that the crystal structure is determined by its thermo-dynamical properties. Our calculation perfectly reproduced the percentage of parallel-alignment of the crystal. Part III of this dissertation is focused on the application of database management system and computer technology on chemistry education. A database-supported webtool was developed to support the creation of news portfolio and peer reviews online. The responses to an in-class survey show that students embrace the use of this webtool for its conceptually clear design and its easiness of use.

Nonlinear interaction between underwater explosion bubble and structure based on fully coupled model

NASA Astrophysics Data System (ADS)

Zhang, A. M.; Wu, W. B.; Liu, Y. L.; Wang, Q. X.

2017-08-01

The interaction between an underwater explosion bubble and an elastic-plastic structure is a complex transient process, accompanying violent bubble collapsing, jet impact, penetration through the bubble, and large structural deformation. In the present study, the bubble dynamics are modeled using the boundary element method and the nonlinear transient structural response is modeled using the explicit finite element method. A new fully coupled 3D model is established through coupling the equations for the state variables of the fluid and structure and solving them as a set of coupled linear algebra equations. Based on the acceleration potential theory, the mutual dependence between the hydrodynamic load and the structural motion is decoupled. The pressure distribution in the flow field is calculated with the Bernoulli equation, where the partial derivative of the velocity potential in time is calculated using the boundary integral method to avoid numerical instabilities. To validate the present fully coupled model, the experiments of small-scale underwater explosion near a stiffened plate are carried out. High-speed imaging is used to capture the bubble behaviors and strain gauges are used to measure the strain response. The numerical results correspond well with the experimental data, in terms of bubble shapes and structural strain response. By both the loosely coupled model and the fully coupled model, the interaction between a bubble and a hollow spherical shell is studied. The bubble patterns vary with different parameters. When the fully coupled model and the loosely coupled model are advanced with the same time step, the error caused by the loosely coupled model becomes larger with the coupling effect becoming stronger. The fully coupled model is more stable than the loosely coupled model. Besides, the influences of the internal fluid on the dynamic response of the spherical shell are studied. At last, the case that the bubble interacts with an air-backed stiffened plate is simulated. The associated interesting physical phenomenon is obtained and expounded.

Circumstellar chlorine chemistry and a search for AlCl

NASA Astrophysics Data System (ADS)

Clegg, R. E. S.; Wootten, H. A.

1980-09-01

The J = 7-6 transition of AlCl has been sought in carbon-rich circumstellar shells, Orion A, and Sgr B-2. The upper limit for IRC + 10216 is 20 times less than the predicted value for fully associated AlCl. It is suggested that either the initial density in the circumstellar gas flow (not greater than 10 to the 10th per cu cm) or the gaseous Al and Cl are depleted by grains in this object.

Implementation of an Online Chemistry Model to a Large Eddy Simulation Model (PALM-4U0

NASA Astrophysics Data System (ADS)

Mauder, M.; Khan, B.; Forkel, R.; Banzhaf, S.; Russo, E. E.; Sühring, M.; Kanani-Sühring, F.; Raasch, S.; Ketelsen, K.

2017-12-01

Large Eddy Simulation (LES) models permit to resolve relevant scales of turbulent motion, so that these models can capture the inherent unsteadiness of atmospheric turbulence. However, LES models are so far hardly applied for urban air quality studies, in particular chemical transformation of pollutants. In this context, BMBF (Bundesministerium für Bildung und Forschung) funded a joint project, MOSAIK (Modellbasierte Stadtplanung und Anwendung im Klimawandel / Model-based city planning and application in climate change) with the main goal to develop a new highly efficient urban climate model (UCM) that also includes atmospheric chemical processes. The state-of-the-art LES model PALM; Maronga et al, 2015, Geosci. Model Dev., 8, doi:10.5194/gmd-8-2515-2015), has been used as a core model for the new UCM named as PALM-4U. For the gas phase chemistry, a fully coupled 'online' chemistry model has been implemented into PALM. The latest version of the Kinetic PreProcessor (KPP) Version 2.3, has been utilized for the numerical integration of chemical species. Due to the high computational demands of the LES model, compromises in the description of chemical processes are required. Therefore, a reduced chemistry mechanism, which includes only major pollutants namely O3, NO, NO2, CO, a highly simplified VOC chemistry and a small number of products have been implemented. This work shows preliminary results of the advection, and chemical transformation of atmospheric pollutants. Non-cyclic boundaries have been used for inflow and outflow in east-west directions while periodic boundary conditions have been implemented to the south-north lateral boundaries. For practical applications, our approach is to go beyond the simulation of single street canyons to chemical transformation, advection and deposition of air pollutants in the larger urban canopy. Tests of chemistry schemes and initial studies of chemistry-turbulence, transport and transformations are presented.

Cucurbit[n]uril-Based Microcapsules Self-Assembled within Microfluidic Droplets: A Versatile Approach for Supramolecular Architectures and Materials

PubMed Central

2017-01-01

Conspectus Microencapsulation is a fundamental concept behind a wide range of daily applications ranging from paints, adhesives, and pesticides to targeted drug delivery, transport of vaccines, and self-healing concretes. The beauty of microfluidics to generate microcapsules arises from the capability of fabricating monodisperse and micrometer-scale droplets, which can lead to microcapsules/particles with fine-tuned control over size, shape, and hierarchical structure, as well as high reproducibility, efficient material usage, and high-throughput manipulation. The introduction of supramolecular chemistry, such as host–guest interactions, endows the resultant microcapsules with stimuli-responsiveness and self-adjusting capabilities, and facilitates hierarchical microstructures with tunable stability and porosity, leading to the maturity of current microencapsulation industry. Supramolecular architectures and materials have attracted immense attention over the past decade, as they open the possibility to obtain a large variety of aesthetically pleasing structures, with myriad applications in biomedicine, energy, sensing, catalysis, and biomimicry, on account of the inherent reversible and adaptive nature of supramolecular interactions. As a subset of supramolecular interactions, host–guest molecular recognition involves the formation of inclusion complexes between two or more moieties, with specific three-dimensional structures and spatial arrangements, in a highly controllable and cooperative manner. Such highly selective, strong yet dynamic interactions could be exploited as an alternative methodology for programmable and controllable engineering of supramolecular architectures and materials, exploiting reversible interactions between complementary components. Through the engineering of molecular structures, assemblies can be readily functionalized based on host–guest interactions, with desirable physicochemical characteristics. In this Account, we summarize the current state of development in the field of monodisperse supramolecular microcapsules, fabricated through the integration of traditional microfluidic techniques and interfacial host–guest chemistry, specifically cucurbit[n]uril (CB[n])-mediated host–guest interactions. Three different strategies, colloidal particle-driven assembly, interfacial condensation-driven assembly and electrostatic interaction-driven assembly, are classified and discussed in detail, presenting the methodology involved in each microcapsule formation process. We highlight the state-of-the-art in design and control over structural complexity with desirable functionality, as well as promising applications, such as cargo delivery stemming from the assembled microcapsules. On account of its dynamic nature, the CB[n]-mediated host–guest complexation has demonstrated efficient response toward various external stimuli such as UV light, pH change, redox chemistry, and competitive guests. Herein, we also demonstrate different microcapsule modalities, which are engineered with CB[n] host–guest chemistry and also can be disrupted with the aid of external stimuli, for triggered release of payloads. In addition to the overview of recent achievements and current limitations of these microcapsules, we finally summarize several perspectives on tunable cargo loading and triggered release, directions, and challenges for this technology, as well as possible strategies for further improvement, which will lead to substainitial progress of host–guest chemistry in supramolecular architectures and materials. PMID:28075551

A study of microstructure, quasi-static response, fatigue, deformation and fracture behavior of high strength alloy steels

NASA Astrophysics Data System (ADS)

Kannan, Manigandan

The history of steel dates back to the 17th century and has been instrumental in the betterment of every aspect of our lives ever since, from the pin that holds the paper together to the Automobile that takes us to our destination steel touches everyone every day. Path breaking improvements in manufacturing techniques, access to advanced machinery and understanding of factors like heat treatment, corrosion resistance have aided in the advancement in the properties of steel in the last few years. In this dissertation document, the results of a study aimed at the influence of alloy chemistry, processing and influence of the quasi static and fatigue behavior of seven alloy steels is discussed. The microstructure of the as-received steel was examined and characterized for the nature and morphology of the grains and the presence of other intrinsic features in the microstructure. The tensile, cyclic fatigue and bending fatigue tests were done on a fully automated closed-loop servo-hydraulic test machine at room temperature. The failed samples of high strength steels were examined in a scanning electron microscope for understanding the fracture behavior, especially the nature of loading be it quasi static, cyclic fatigue or bending fatigue . The quasi static and cyclic fatigue fracture behavior of the steels examined coupled with various factors contributing to failure are briefly discussed in light of the conjoint and mutually interactive influences of intrinsic microstructural effects, nature of loading, and stress (load)-deformation-microstructural interactions.

Spectroscopic accuracy directly from quantum chemistry: application to ground and excited states of beryllium dimer.

PubMed

Sharma, Sandeep; Yanai, Takeshi; Booth, George H; Umrigar, C J; Chan, Garnet Kin-Lic

2014-03-14

We combine explicit correlation via the canonical transcorrelation approach with the density matrix renormalization group and initiator full configuration interaction quantum Monte Carlo methods to compute a near-exact beryllium dimer curve, without the use of composite methods. In particular, our direct density matrix renormalization group calculations produce a well-depth of D(e) = 931.2 cm(-1) which agrees very well with recent experimentally derived estimates D(e) = 929.7±2 cm(-1) [J. M. Merritt, V. E. Bondybey, and M. C. Heaven, Science 324, 1548 (2009)] and D(e) = 934.6 cm(-1) [K. Patkowski, V. Špirko, and K. Szalewicz, Science 326, 1382 (2009)], as well the best composite theoretical estimates, D(e) = 938±15 cm(-1) [K. Patkowski, R. Podeszwa, and K. Szalewicz, J. Phys. Chem. A 111, 12822 (2007)] and D(e) = 935.1±10 cm(-1) [J. Koput, Phys. Chem. Chem. Phys. 13, 20311 (2011)]. Our results suggest possible inaccuracies in the functional form of the potential used at shorter bond lengths to fit the experimental data [J. M. Merritt, V. E. Bondybey, and M. C. Heaven, Science 324, 1548 (2009)]. With the density matrix renormalization group we also compute near-exact vertical excitation energies at the equilibrium geometry. These provide non-trivial benchmarks for quantum chemical methods for excited states, and illustrate the surprisingly large error that remains for 1 ¹Σ(g)⁻ state with approximate multi-reference configuration interaction and equation-of-motion coupled cluster methods. Overall, we demonstrate that explicitly correlated density matrix renormalization group and initiator full configuration interaction quantum Monte Carlo methods allow us to fully converge to the basis set and correlation limit of the non-relativistic Schrödinger equation in small molecules.

Beyond the Hofmeister Series: Ion-Specific Effects on Proteins and Their Biological Functions.

PubMed

Okur, Halil I; Hladílková, Jana; Rembert, Kelvin B; Cho, Younhee; Heyda, Jan; Dzubiella, Joachim; Cremer, Paul S; Jungwirth, Pavel

2017-03-09

Ions differ in their ability to salt out proteins from solution as expressed in the lyotropic or Hofmeister series of cations and anions. Since its first formulation in 1888, this series has been invoked in a plethora of effects, going beyond the original salting out/salting in idea to include enzyme activities and the crystallization of proteins, as well as to processes not involving proteins like ion exchange, the surface tension of electrolytes, or bubble coalescence. Although it has been clear that the Hofmeister series is intimately connected to ion hydration in homogeneous and heterogeneous environments and to ion pairing, its molecular origin has not been fully understood. This situation could have been summarized as follows: Many chemists used the Hofmeister series as a mantra to put a label on ion-specific behavior in various environments, rather than to reach a molecular level understanding and, consequently, an ability to predict a particular effect of a given salt ion on proteins in solutions. In this Feature Article we show that the cationic and anionic Hofmeister series can now be rationalized primarily in terms of specific interactions of salt ions with the backbone and charged side chain groups at the protein surface in solution. At the same time, we demonstrate the limitations of separating Hofmeister effects into independent cationic and anionic contributions due to the electroneutrality condition, as well as specific ion pairing, leading to interactions of ions of opposite polarity. Finally, we outline the route beyond Hofmeister chemistry in the direction of understanding specific roles of ions in various biological functionalities, where generic Hofmeister-type interactions can be complemented or even overruled by particular steric arrangements in various ion binding sites.

Interaction between carbon fibers and polymer sizing: Influence of fiber surface chemistry and sizing reactivity

NASA Astrophysics Data System (ADS)

Moosburger-Will, Judith; Bauer, Matthias; Laukmanis, Eva; Horny, Robert; Wetjen, Denise; Manske, Tamara; Schmidt-Stein, Felix; Töpker, Jochen; Horn, Siegfried

2018-05-01

Different aspects of the interaction of carbon fibers and epoxy-based polymer sizings are investigated, e.g. the wetting behavior, the strength of adhesion between fiber and sizing, and the thermal stability of the sizing layer. The influence of carbon fiber surface chemistry and sizing reactivity is investigated using fibers of different degree of anodic oxidation and sizings with different number of reactive epoxy groups per molecule. Wetting of the carbon fibers by the sizing dispersion is found to be specified by both, the degree of fiber activation and the sizing reactivity. In contrast, adhesion strength between fibers and sizing is dominated by the surface chemistry of the carbon fibers. Here, the number of surface oxygen groups seems to be the limiting factor. We also find that the sizing and the additional functionalities induced by anodic oxidation are removed by thermal treatment at 600 °C, leaving the carbon fiber in its original state after carbonization.

Photogenerated Lectin Sensors Produced by Thiol-Ene/Yne Photo-Click Chemistry in Aqueous Solution

PubMed Central

Norberg, Oscar; Lee, Irene H.; Aastrup, Teodor; Yan, Mingdi; Ramström, Olof

2012-01-01

The photoinitiated radical reactions between thiols and alkenes/alkynes (thiol-ene and thiol-yne chemistry) have been applied to a functionalization methodology to produce carbohydrate-presenting surfaces for analyses of biomolecular interactions. Polymer-coated quartz surfaces were functionalized with alkenes or alkynes in a straightforward photochemical procedure utilizing perfluorophenylazide (PFPA) chemistry. The alkene/alkyne surfaces were subsequently allowed to react with carbohydrate thiols in water under UV-irradiation. The reaction can be carried out in a drop of water directly on the surface without photoinitiator and any disulfide side products were easily washed away after the functionalization process. The resulting carbohydrate-presenting surfaces were evaluated in real-time studies of protein-carbohydrate interactions using a quartz crystal microbalance flow-through system with recurring injections of selected lectins with intermediate regeneration steps using low pH buffer. The resulting methodology proved fast, efficient and scalable to high-throughput analysis formats, and the produced surfaces showed significant protein binding with expected selectivities of the lectins used in the study. PMID:22341757

Receptor-ligand binding sites and virtual screening.

PubMed

Hattotuwagama, Channa K; Davies, Matthew N; Flower, Darren R

2006-01-01

Within the pharmaceutical industry, the ultimate source of continuing profitability is the unremitting process of drug discovery. To be profitable, drugs must be marketable: legally novel, safe and relatively free of side effects, efficacious, and ideally inexpensive to produce. While drug discovery was once typified by a haphazard and empirical process, it is now increasingly driven by both knowledge of the receptor-mediated basis of disease and how drug molecules interact with receptors and the wider physiome. Medicinal chemistry postulates that to understand a congeneric ligand series, or set thereof, is to understand the nature and requirements of a ligand binding site. Likewise, structural molecular biology posits that to understand a binding site is to understand the nature of ligands bound therein. Reality sits somewhere between these extremes, yet subsumes them both. Complementary to rules of ligand design, arising through decades of medicinal chemistry, structural biology and computational chemistry are able to elucidate the nature of binding site-ligand interactions, facilitating, at both pragmatic and conceptual levels, the drug discovery process.

Surface chemistry of carbon dioxide revisited

NASA Astrophysics Data System (ADS)

Taifan, William; Boily, Jean-François; Baltrusaitis, Jonas

2016-12-01

This review discusses modern developments in CO2 surface chemistry by focusing on the work published since the original review by H.J. Freund and M.W. Roberts two decades ago (Surface Science Reports 25 (1996) 225-273). It includes relevant fundamentals pertaining to the topics covered in that earlier review, such as conventional metal and metal oxide surfaces and CO2 interactions thereon. While UHV spectroscopy has routinely been applied for CO2 gas-solid interface analysis, the present work goes further by describing surface-CO2 interactions under elevated CO2 pressure on non-oxide surfaces, such as zeolites, sulfides, carbides and nitrides. Furthermore, it describes additional salient in situ techniques relevant to the resolution of the interfacial chemistry of CO2, notably infrared spectroscopy and state-of-the-art theoretical methods, currently used in the resolution of solid and soluble carbonate species in liquid-water vapor, liquid-solid and liquid-liquid interfaces. These techniques are directly relevant to fundamental, natural and technological settings, such as heterogeneous and environmental catalysis and CO2 sequestration.

OCEANFILMS-2: Representing coadsorption of saccharides in marine films and potential impacts on modeled marine aerosol chemistry

NASA Astrophysics Data System (ADS)

Burrows, Susannah M.; Gobrogge, Eric; Fu, Li; Link, Katie; Elliott, Scott M.; Wang, Hongfei; Walker, Rob

2016-08-01

Here we show that the addition of chemical interactions between soluble monosaccharides and an insoluble lipid surfactant monolayer improves agreement of modeled sea spray chemistry with observed marine aerosol chemistry. In particular, the alkane:hydroxyl mass ratio in modeled sea spray organic matter is reduced from a median of 2.73 to a range of 0.41-0.69, reducing the discrepancy with previous Fourier transform infrared spectroscopy (FTIR) observations of clean marine aerosol (ratio: 0.24-0.38). The overall organic fraction of submicron sea spray also increases, allowing organic mass fractions in the range 0.5-0.7 for submicron sea spray particles over highly active phytoplankton blooms. Sum frequency generation experiments support the modeling approach by demonstrating that soluble monosaccharides can strongly adsorb to a lipid monolayer likely via Coulomb interactions under appropriate conditions. These laboratory findings motivate further research to determine the relevance of coadsorption mechanisms for real-world, sea spray aerosol production.

Making a molecular gas in the quantum regime

NASA Astrophysics Data System (ADS)

Ni, Kang-Kuen

2017-04-01

Ultracold molecules are exciting systems for a large range of scientific explorations including studies of novel phases of matter and precision measurement. In this talk, I will present a brief story of the first quantum gas of molecules, KRb, created under my PhD advisor, Deborah Jin, in 2008. A complete surprise was finding ultracold chemistry in such a system through measurements of reactant losses. In particular, long-range physics that determines KRb reactant collision rates, including van der Waals interactions, quantum statistics, and dipolar interactions, were studied extensively. However, the short-range behavior of these chemical reactions remains unknown. A legacy of her work is carried out in my lab at Harvard, where we are integrating physical chemistry tools with cold atom techniques to study ultracold chemistry with KRb molecules. In particular, we aim to elucidate the four-center reaction 2 KRb ->K2 + Rb2 by detecting the reaction products through ionization - both identify the product species and mapping out their complete quantum states.

Tuning Glass Transition in Polymer Nanocomposites with Functionalized Cellulose Nanocrystals through Nanoconfinement.

PubMed

Qin, Xin; Xia, Wenjie; Sinko, Robert; Keten, Sinan

2015-10-14

Cellulose nanocrystals (CNCs) exhibit impressive interfacial and mechanical properties that make them promising candidates to be used as fillers within nanocomposites. While glass-transition temperature (Tg) is a common metric for describing thermomechanical properties, its prediction is extremely difficult as it depends on filler surface chemistry, volume fraction, and size. Here, taking CNC-reinforced poly(methyl-methacrylate) (PMMA) nanocomposites as a relevant model system, we present a multiscale analysis that combines atomistic molecular dynamics (MD) surface energy calculations with coarse-grained (CG) simulations of relaxation dynamics near filler-polymer interfaces to predict composite properties. We discover that increasing the volume fraction of CNCs results in nanoconfinement effects that lead to an appreciation of the composite Tg provided that strong interfacial interactions are achieved, as in the case of TEMPO-mediated surface modifications that promote hydrogen bonding. The upper and lower bounds of shifts in Tg are predicted by fully accounting for nanoconfinement and interfacial properties, providing new insight into tuning these aspects in nanocomposite design. Our multiscale, materials-by-design framework is validated by recent experiments and breaks new ground in predicting, without any empirical parameters, key structure-property relationships for nanocomposites.

Medicinal chemistry and pharmacology of genus Tripterygium (Celastraceae)

PubMed Central

Brinker, Anita M.; Ma, Jun; Lipsky, Peter E.; Raskin, Ilya

2013-01-01

Plants in the genus Tripterygium, such as Tripterygium wilfordii Hook. f., have a long history of use in traditional Chinese medicine. In recent years there has been considerable interest in the use of Tripterygium extracts and of the main bioactive constituent, the diterpene triepoxide triptolide (1), to treat a variety of autoimmune and inflammation-related conditions. The main mode of action of the Tripterygium extracts and triptolide (1) is the inhibition of expression of proinflammatory genes such as those for interleukin-2 (IL-2), inducible nitric oxide synthase (iNOS), tumor necrosis factor-α (TNF-α), cyclooxygenase-2 (COX-2) and interferon-gamma (IFN-γ). The efficacy and safety of certain types of Tripterygium extracts were confirmed in human clinical trials in the US and abroad. Over 300 compounds have been identified in the genus Tripterygium, and many of these have been evaluated for biological activity. The overall activity of the extract is based on the interaction between its components. Therefore, the safety and efficacy of the extract cannot be fully mimicked by any individual constituent. This review discusses the biochemical composition and biological and pharmacological activities of Tripterygium extracts, and their main bioactive components. PMID:17250858

Medicinal chemistry and pharmacology of genus Tripterygium (Celastraceae).

PubMed

Brinker, Anita M; Ma, Jun; Lipsky, Peter E; Raskin, Ilya

2007-03-01

Plants in the genus Tripterygium, such as Tripterygium wilfordii Hook.f., have a long history of use in traditional Chinese medicine. In recent years there has been considerable interest in the use of Tripterygium extracts and of the main bioactive constituent, the diterpene triepoxide triptolide (1), to treat a variety of autoimmune and inflammation-related conditions. The main mode of action of the Tripterygium extracts and triptolide (1) is the inhibition of expression of proinflammatory genes such as those for interleukin-2 (IL-2), inducible nitric oxide synthase (iNOS), tumor necrosis factor-alpha (TNF-alpha), cyclooxygenase-2 (COX-2) and interferon-gamma (IFN-gamma). The efficacy and safety of certain types of Tripterygium extracts were confirmed in human clinical trials in the US and abroad. Over 300 compounds have been identified in the genus Tripterygium, and many of these have been evaluated for biological activity. The overall activity of the extract is based on the interaction between its components. Therefore, the safety and efficacy of the extract cannot be fully mimicked by any individual constituent. This review discusses the biochemical composition and biological and pharmacological activities of Tripterygium extracts, and their main bioactive components.

Potential modulations of pre-monsoon aerosols during El Niño: impact on Indian summer monsoon

NASA Astrophysics Data System (ADS)

Fadnavis, S.; Roy, Chaitri; Sabin, T. P.; Ayantika, D. C.; Ashok, K.

2017-10-01

The potential role of aerosol loading on the Indian summer monsoon rainfall during the El Niño years are examined using satellite-derived observations and a state of the art fully interactive aerosol-chemistry-climate model. The Aerosol Index (AI) from TOMS (1978-2005) and Aerosol Optical Depth (AOD) from MISR spectroradiometer (2000-2010) indicate a higher-than-normal aerosol loading over the Indo-Gangetic plain (IGP) during the pre-monsoon season with a concurrent El Niño. Sensitivity experiments using ECHAM5-HAMMOZ climate model suggests that this enhanced loading of pre-monsoon absorbing aerosols over the Indo-Gangetic plain can reduce the drought during El Niño years by invoking the `Elevated-Heat-Pump' mechanism through an anomalous aerosol-induced warm core in the atmospheric column. This anomalous heating upshot the relative strengthening of the cross-equatorial moisture inflow associated with the monsoon and eventually reduces the severity of drought during El Niño years. The findings are subject to the usual limitations such as the uncertainties in observations, and limited number of El Niño years (during the study period).

The tropospheric emission spectrometer (TES) for the Earth Observing System (EOS)

NASA Technical Reports Server (NTRS)

Beer, R.

1992-01-01

In recent years, increasing concern has been expressed about Global Change - the natural and anthropogenic alteration of the Earth's environment involving global greenhouse warming and the associated climate change, urban and regional atmospheric pollution, acid deposition, regional increases in tropospheric zone, and the decrease in stratospheric ozone. A common theme among these problems is that they all involve those tropospheric trace gases which are fundamental to the biosphere-troposphere interaction, the chemistry of the free troposphere itself, and troposphere-stratosphere exchange. The chemical species involved all have spectral signatures within the near and mid infrared that can now be measured by advanced techniques of remote-sensing infrared spectroradiometry. Such a system is the Tropospheric Emission Spectrometer (TES), now in Phase B definition for the Earth Observing System (EOS) polar platforms. TES addresses these objectives by obtaining radiometrically calibrated, linewidth-limited spectral resolution, infrared spectra of the lower atmosphere using both natural thermal emission and reflected sunlight (where appropriate) in three different, but fully programmable, modes: a gobal mode, a pointed mode, and a limb-viewing mode. The goals of TES, its instrumentation, operational modes, sensitivity and data handling are discussed.

Fiber optic microsensor hydrogen leak detection system on Delta IV launch vehicle

NASA Astrophysics Data System (ADS)

Kazemi, Alex A.; Goepp, John W.; Larson, David B.; Wuestling, Mark E.

2008-04-01

This paper describes the successful development and test of a multipoint fiber optic hydrogen microsensors system during the static firing of an Evolved Expandable Launch Vehicle (EELV)/Delta's common booster core (CBC) rocket engine at NASA's Stennis Space Center. The hydrogen sensitive chemistry is fully reversible and has demonstrated a response to hydrogen gas in the range of 0% to 10% with a resolution of 0.1% and a response time of <=5 seconds measured at a gas flow rate of 1 cc/min. The system consisted of a reversible chemical interaction causing a change in reflective of a thin film of coated Palladium. The sensor using a passive element consisting of chemically reactive microcoatings deposited on the surface of a glass microlens, which is then bonded to an optical fiber. The system uses a multiplexing technique with a fiber optic driver-receiver consisting of a modulated LED source that is launched into the sensor, and photodiode detector that synchronously measures the reflected signal. The system incorporates a microprocessor to perform the data analysis and storage, as well as trending and set alarm function. The paper illustrates the sensor design and performance data under field deployment conditions.

Probing sialoglycans on fetal bovine fetuin with azido-sugars using glycosyltransferases.

PubMed

Wu, Zhengliang L; Huang, Xinyi; Burton, Andrew J; Swift, Karl A D

2016-04-01

Sialic acids are negatively charged sugar residues commonly found on the terminal positions of most glycoproteins. They play important roles in the stability and solubility of these proteins. Due to their unique positioning, they also frequently act as receptors for various ligands, and therefore are involved in numerous cell-cell and cell-pathogen interactions. Here, using in vitro incorporation of clickable monosaccharides with various glycosyltransferases, we probed the sialoglycans on fetal bovine fetuin. The incorporated monosaccharides were detected with chemiluminescence via click chemistry in a format of western blotting. The results indicate that the non-reducing end Gal residues on both N- and O-glycans are fully sialylated, but the peptide-linked GalNAc residues in O-glycans are not. The presence of sialyl core-1 glycan was repeatedly confirmed by probing with α-2,3-sialyltransferases, N-acetylgalactosaminide α-2,6-sialyltransferases and a β-1,6-N-acetylglucosaminyltransferase that is specific for core-1 glycan. The results also suggest the presence of a minute amount of sialyl Tn antigen on the protein. © The Author 2015. Published by Oxford University Press. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.

Correlation of intercalation potential with d-electron configurations for cathode compounds of lithium-ion batteries.

PubMed

Chen, Zhenlian; Zhang, Caixia; Zhang, Zhiyong; Li, Jun

2014-07-14

The d-electron localization is widely recognized as important to transport properties of transition metal compounds, but its role in the energy conversion of intercalation reactions of cathode compounds is still not fully explored. In this work, the correlation of intercalation potential with electron affinity, a key energy term controlling electron intercalation, then with d-electron configuration, is investigated. Firstly, we find that the change of the intercalation potential with respect to the transition metal cations within the same structure class is correlated in an approximately mirror relationship with the electron affinity, based on first-principles calculations on three typical categories of cathode compounds including layered oxides and polyoxyanions Then, by using a new model Hamiltonian based on the crystal-field theory, we reveal that the evolution is governed by the combination of the crystal-field splitting and the on-site d-d exchange interactions. Further, we show that the charge order in solid-solution composites and the compatibility of multi-electron redox steps could be inferred from the energy terms with the d-electron configuration alternations. These findings may be applied to rationally designing new chemistry for the lithium-ion batteries and other metal-ion batteries.

21st century toolkit for optimizing population health through precision nutrition.

PubMed

O'Sullivan, Aifric; Henrick, Bethany; Dixon, Bonnie; Barile, Daniela; Zivkovic, Angela; Smilowitz, Jennifer; Lemay, Danielle; Martin, William; German, J Bruce; Schaefer, Sara Elizabeth

2017-07-05

Scientific, technological, and economic progress over the last 100 years all but eradicated problems of widespread food shortage and nutrient deficiency in developed nations. But now society is faced with a new set of nutrition problems related to energy imbalance and metabolic disease, which require new kinds of solutions. Recent developments in the area of new analytical tools enable us to systematically study large quantities of detailed and multidimensional metabolic and health data, providing the opportunity to address current nutrition problems through an approach called Precision Nutrition. This approach integrates different kinds of "big data" to expand our understanding of the complexity and diversity of human metabolism in response to diet. With these tools, we can more fully elucidate each individual's unique phenotype, or the current state of health, as determined by the interactions among biology, environment, and behavior. The tools of precision nutrition include genomics, metabolomics, microbiomics, phenotyping, high-throughput analytical chemistry techniques, longitudinal tracking with body sensors, informatics, data science, and sophisticated educational and behavioral interventions. These tools are enabling the development of more personalized and predictive dietary guidance and interventions that have the potential to transform how the public makes food choices and greatly improve population health.

Influence of the anion nature and alkyl substituents in the behavior of ionic liquids derived from phenylpyridines

NASA Astrophysics Data System (ADS)

Dreyse, Paulina; Alarcón, Antonia; Galdámez, Antonio; González, Iván; Cortés-Arriagada, Diego; Castillo, Francisco; Mella, Andy

2018-02-01

Quaternary alkyl 2-phenylpyridinium and 2-(2,4-difluorophenyl)pyridinium amines with iodide, hexafluorophosphate and bis(trifluoromethylsulfonyl)imide anions have been fully characterized by 1H NMR, FT-IR and MALDI mass spectroscopic methods and studied by quantum chemistry calculations. The compounds with bis(trifluoromethylsulfonyl)imide anion can be classified as ionic liquids, because they melt at room temperature. The quaternary amines with iodide and hexafluorophosphate anions are solid at 25 °C. The X-ray diffraction characterization of the 2-(2,4-difluorophenyl)-1-methylphenylpyridinium hexafluorophosphate and 1-ethyl-2-(2,4-difluorophenyl)phenylpyridinium hexafluorophosphate show an extensive series of Csbnd H⋯F, Csbnd F⋯π and Psbnd F⋯π intermolecular interactions, which give rise to a supramolecular network. The relationship between the solid-state structures and the melting points is discussed by the evaluation of the thermal behavior based on experimental data from Differential Scanning Calorimetry (DSC) studies, and also using the analysis of the ion pairs binding energies. These new compounds based on phenylpyridine allow us to grow the diversity of ionic liquids and their crystalline salts, increasing the knowledge about the chemical and physical properties of these ionic species.

Functionalized Carbon Nanotube-Polymer Composites and Interactions with Radiation

NASA Technical Reports Server (NTRS)

Shofner, Meisha (Inventor); Pulikkathara, Merlyn X. (Inventor); Wilkins, Richard (Inventor); Barrera, Enrique V. (Inventor); Vaidyanathan, Ranjii (Inventor)

2014-01-01

The present invention involves the interaction of radiation with functionalized carbon nanotubes that have been incorporated into various host materials, particularly polymeric ones. The present invention is directed to chemistries, methods, and apparatuses which exploit this type of radiation interaction, and to the materials which result from such interactions. The present invention is also directed toward the time dependent behavior of functionalized carbon nanotubes in such composite systems.

Functionalized carbon nanotube-polymer composites and interactions with radiation

NASA Technical Reports Server (NTRS)

Barrera, Enrique V. (Inventor); Wilkins, Richard (Inventor); Shofner, Meisha (Inventor); Pulikkathara, Merlyn X. (Inventor); Vaidyanathan, Ranjii (Inventor)

2008-01-01

The present invention involves the interaction of radiation with functionalized carbon nanotubes that have been incorporated into various host materials, particularly polymeric ones. The present invention is directed to chemistries, methods, and apparatuses which exploit this type of radiation interaction, and to the materials which result from such interactions. The present invention is also directed toward the time dependent behavior of functionalized carbon nanotubes in such composite systems.

An Interactive Multimedia Software Program for Exploring Electrochemical Cells.

ERIC Educational Resources Information Center

Greenbowe, Thomas J.

1994-01-01

Describes computer-animated sequences and interactive multimedia instructional programs for use in introductory chemistry which allow students to explore electrochemical cells. The workbench section enables students to manipulate the experimental apparatus, chemicals, and instruments in order to design and build an experiment. The interactive…

Controlling Short-Range Interactions by Tuning Surface Chemistry in HDPE/Graphene Nanoribbon Nanocomposites.

PubMed

Sadeghi, Soheil; Zehtab Yazdi, Alireza; Sundararaj, Uttandaraman

2015-09-03

Unique dispersion states of nanoparticles in polymeric matrices have the potential to create composites with enhanced mechanical, thermal, and electrical properties. The present work aims to determine the state of dispersion from the melt-state rheological behavior of nanocomposites based on carbon nanotube and graphene nanoribbon (GNR) nanomaterials. GNRs were synthesized from nitrogen-doped carbon nanotubes via a chemical route using potassium permanganate and some second acids. High-density polyethylene (HDPE)/GNR nanocomposite samples were then prepared through a solution mixing procedure. Different nanocomposite dispersion states were achieved using different GNR synthesis methods providing different surface chemistry, interparticle interactions, and internal compartments. Prolonged relaxation of flow induced molecular orientation was observed due to the presence of both carbon nanotubes and GNRs. Based on the results of this work, due to relatively weak interactions between the polymer and the nanofillers, it is expected that short-range interactions between nanofillers play the key role in the final dispersion state.

Soluto-inertial phenomena: Designing long-range, long-lasting, surface-specific interactions in suspensions

PubMed Central

Banerjee, Anirudha; Williams, Ian; Azevedo, Rodrigo Nery; Squires, Todd M.

2016-01-01

Equilibrium interactions between particles in aqueous suspensions are limited to distances less than 1 μm. Here, we describe a versatile concept to design and engineer nonequilibrium interactions whose magnitude and direction depends on the surface chemistry of the suspended particles, and whose range may extend over hundreds of microns and last thousands of seconds. The mechanism described here relies on diffusiophoresis, in which suspended particles migrate in response to gradients in solution. Three ingredients are involved: a soluto-inertial “beacon” designed to emit a steady flux of solute over long time scales; suspended particles that migrate in response to the solute flux; and the solute itself, which mediates the interaction. We demonstrate soluto-inertial interactions that extend for nearly half a millimeter and last for tens of minutes, and which are attractive or repulsive, depending on the surface chemistry of the suspended particles. Experiments agree quantitatively with scaling arguments and numerical computations, confirming the basic phenomenon, revealing design strategies, and suggesting a broad set of new possibilities for the manipulation and control of suspended particles. PMID:27410044

Constitutional dynamic chemistry: bridge from supramolecular chemistry to adaptive chemistry.

PubMed

Lehn, Jean-Marie

2012-01-01

Supramolecular chemistry aims at implementing highly complex chemical systems from molecular components held together by non-covalent intermolecular forces and effecting molecular recognition, catalysis and transport processes. A further step consists in the investigation of chemical systems undergoing self-organization, i.e. systems capable of spontaneously generating well-defined functional supramolecular architectures by self-assembly from their components, thus behaving as programmed chemical systems. Supramolecular chemistry is intrinsically a dynamic chemistry in view of the lability of the interactions connecting the molecular components of a supramolecular entity and the resulting ability of supramolecular species to exchange their constituents. The same holds for molecular chemistry when the molecular entity contains covalent bonds that may form and break reversibility, so as to allow a continuous change in constitution by reorganization and exchange of building blocks. These features define a Constitutional Dynamic Chemistry (CDC) on both the molecular and supramolecular levels.CDC introduces a paradigm shift with respect to constitutionally static chemistry. The latter relies on design for the generation of a target entity, whereas CDC takes advantage of dynamic diversity to allow variation and selection. The implementation of selection in chemistry introduces a fundamental change in outlook. Whereas self-organization by design strives to achieve full control over the output molecular or supramolecular entity by explicit programming, self-organization with selection operates on dynamic constitutional diversity in response to either internal or external factors to achieve adaptation.The merging of the features: -information and programmability, -dynamics and reversibility, -constitution and structural diversity, points to the emergence of adaptive and evolutive chemistry, towards a chemistry of complex matter.

Large eddy simulation of turbulent premixed combustion using tabulated detailed chemistry and presumed probability density function

NASA Astrophysics Data System (ADS)

Zhang, Hongda; Han, Chao; Ye, Taohong; Ren, Zhuyin

2016-03-01

A method of chemistry tabulation combined with presumed probability density function (PDF) is applied to simulate piloted premixed jet burner flames with high Karlovitz number using large eddy simulation. Thermo-chemistry states are tabulated by the combination of auto-ignition and extended auto-ignition model. To evaluate the predictive capability of the proposed tabulation method to represent the thermo-chemistry states under the condition of different fresh gases temperature, a-priori study is conducted by performing idealised transient one-dimensional premixed flame simulations. Presumed PDF is used to involve the interaction of turbulence and flame with beta PDF to model the reaction progress variable distribution. Two presumed PDF models, Dirichlet distribution and independent beta distribution, respectively, are applied for representing the interaction between two mixture fractions that are associated with three inlet streams. Comparisons of statistical results show that two presumed PDF models for the two mixture fractions are both capable of predicting temperature and major species profiles, however, they are shown to have a significant effect on the predictions for intermediate species. An analysis of the thermo-chemical state-space representation of the sub-grid scale (SGS) combustion model is performed by comparing correlations between the carbon monoxide mass fraction and temperature. The SGS combustion model based on the proposed chemistry tabulation can reasonably capture the peak value and change trend of intermediate species. Aspects regarding model extensions to adequately predict the peak location of intermediate species are discussed.

Evolution of groundwater chemistry along fault structures in sandstone

NASA Astrophysics Data System (ADS)

Dausse, A.; Guiheneuf, N.; Pierce, A. A.; Cherry, J. A.; Parker, B. L.

2016-12-01

Fluid-rock interaction across geological structures plays a major role on evolution of groundwater chemistry and physical properties of reservoirs. In particular, groundwater chemistry evolve on different facies according to residence times which can be linked to hydraulic properties of the geological unit. In this study, we analyze groundwater samples collected at an 11 km² site located in southern California (USA) to evaluate the evolution of groundwater chemistry according to different geological structures. Major and minor elements were sampled at the same period of time from 40 wells located along the main structures in the northeast of the site, where major NE-SW trending faults and other oriented ESE-WNW are present in sandstone Chatsworth formation. By analyzing the spatial distribution of ions concentration at the site scale, several hydrochemical compartments (main- and sub-compartments) can be distinguished and are in agreement with structural and hydrological information. In particular, as previously observed from piezometric informations, the shear zone fault serves as a barrier for groundwater flow and separates the site on two mains compartments. In addition, the analysis along major faults oriented orthogonal to this shear zone (ESE-WNW) in the eastern part of the site, shows an increase in mineralization following the hydraulic gradient. This salinization has been confirmed by ionic ratio and Gibbs plots and is attributed to fluid-rock interaction processes. In particular, groundwater chemistry seems to evolve from bicarbonate to sodium facies. Moreover, the gradient of concentrations vary depending on fault locations and can be related to their hydraulic properties and hence to different characteristic times from point to point. To conclude, major faults across the site display different degrees of groundwater chemistry evolution, linked to their physical properties, which may in turn have a large impact on contaminant transport and attenuation.

Metal Based Synthetic Strategies and the Examination of Structure Determining Factors in Alkaline Earth Metal Compounds

NASA Astrophysics Data System (ADS)

Takahashi, Yuriko

Last decades have witnessed a large expansion of the organometallic heavier alkaline earth metal species. However, continued growth of this promising area of chemistry has been slowed by severe restrictions and limitations in viable synthetic methodologies leading to difficulties in preparing and characterizing the target compounds. There is clearly a need for the further development of synthetic methodologies and detailed structure function analysis that will promote the further advancement of organoalkaline earth metal chemistry in applications as diverse as materials chemistry and catalysis. This thesis work greatly extends the synthetic options currently available towards organoalkaline earth metal species by introducing redox transmetallation protolysis (RTP), a reaction based on the readily available Ph3Bi as a non-toxic transmetallation agent. Based on a straightforward one-pot procedure and work-up, Ph3Bi based RTP presents a powerful synthetic alternative for the facile preparation of a large variety of heavy alkaline earth metal compounds. The second part of the thesis explores the effect of secondary non covalent interactions on the coordination chemistry as well as thermal properties of a series of novel alkali, alkaline earth, rare earth as well as heterobimetallic alkali/alkaline earth fluoroalkoxides. These compounds showcase the significance of non-covalent M···F-C and agostic interactions on metal stabilization and structural features, providing critical input on ligand design for the design of advanced metal organic vapor deposition (MOCVD) precursor materials. This work also showcases the impact of M···F-C interactions over M---co-ligand coordination, a critical precursor design element as well.

Interactive Multimedia-Based E-Learning: A Study of Effectiveness

ERIC Educational Resources Information Center

Zhang, Dongsong

2005-01-01

The author conducted two experiments to assess effectiveness of interactive e-learning. Students in a fully interactive multimedia-based e-learning environment achieved better performance and higher levels of satisfaction than those in a traditional classroom and those in a less interactive e-learning environment.

Coupling Processes Between Atmospheric Chemistry and Climate

NASA Technical Reports Server (NTRS)

Ko, Malcolm K. W.; Weisenstein, Debra; Shia, Run-Lie; Sze, N. D.

1998-01-01

The overall objective of this project is to improve the understanding of coupling processes between atmospheric chemistry and climate. Model predictions of the future distributions of trace gases in the atmosphere constitute an important component of the input necessary for quantitative assessments of global change. We will concentrate on the changes in ozone and stratospheric sulfate aerosol, with emphasis on how ozone in the lower stratosphere would respond to natural or anthropogenic changes. The key modeling tools for this work are the AER 2-dimensional chemistry-transport model, the AER 2-dimensional stratospheric sulfate model, and the AER three-wave interactive model with full chemistry. We will continue developing our three-wave model so that we can help NASA determine the strength and weakness of the next generation assessment models.

Coupling Processes Between Atmospheric Chemistry and Climate

NASA Technical Reports Server (NTRS)

Ko, M. K. W.; Weisenstein, Debra; Shia, Run-Lie; Sze, N. D.

1998-01-01

The overall objective of this project is to improve the understanding of coupling processes between atmospheric chemistry and climate. Model predictions of the future distributions of trace gases in the atmosphere constitute an important component of the input necessary for quantitative assessments of global change. We will concentrate on the changes in ozone and stratospheric sulfate aerosol, with emphasis on how ozone in the lower stratosphere would respond to natural or anthropogenic changes. The key modeling tools for this work are the AER two-dimensional chemistry-transport model, the AER two-dimensional stratospheric sulfate model, and the AER three-wave interactive model with full chemistry. We will continue developing our three-wave model so that we can help NASA determine the strength and weakness of the next generation assessment models.

Characterization of seepage in the exploratory studies facility, Yucca Mountain, Nevada

USGS Publications Warehouse

Oliver, T.A.; Whelan, J.F.

2006-01-01

Following a 5-month period of above-average precipitation during the winter of 2004-2005, water was observed seeping into the South Ramp section of the Exploratory Studies Facility of the proposed repository for high-level radioactive waste at Yucca Mountain, Nevada. Samples of the seepage were collected and analyzed for major ions, trace metals, and delta deuterium and delta oxygen-18 values in an effort to characterize the water and assess the interaction of seepage with anthropogenic materials used in the construction of the proposed repository. As demonstrated by the changes in the chemistry of water dripping from a rock bolt, interaction of seepage with construction materials can alter solution chemistry and oxidation state.

Covalent Polymers Containing Discrete Heterocyclic Anion Receptors

PubMed Central

Rambo, Brett M.; Silver, Eric S.; Bielawski, Christopher W.; Sessler, Jonathan L.

2010-01-01

This chapter covers recent advances in the development of polymeric materials containing discrete heterocyclic anion receptors, and focuses on advances in anion binding and chemosensor chemistry. The development of polymers specific for anionic species is a relatively new and flourishing area of materials chemistry. The incorporation of heterocyclic receptors capable of complexing anions through non-covalent interactions (e.g., hydrogen bonding and electrostatic interactions) provides a route to not only sensitive but also selective polymer materials. Furthermore, these systems have been utilized in the development of polymers capable of extracting anionic species from aqueous environments. These latter materials may lead to advances in water purification and treatment of diseases resulting from surplus ions. PMID:20871791

Organic chemistry on Titan: Surface interactions

NASA Technical Reports Server (NTRS)

Thompson, W. Reid; Sagan, Carl

1992-01-01

The interaction of Titan's organic sediments with the surface (solubility in nonpolar fluids) is discussed. How Titan's sediments can be exposed to an aqueous medium for short, but perhaps significant, periods of time is also discussed. Interactions with hydrocarbons and with volcanic magmas are considered. The alteration of Titan's organic sediments over geologic time by the impacts of meteorites and comets is discussed.

Independent, interactive, and species-specific responses of leaf litter decomposition to elevated CO2 and O3 in a northern hardwood forest

Treesearch

William F.J. Parsons; James G. Bockheim; Richard L. Lindroth

2008-01-01

The future capacity of forest ecosystems to sequester atmospheric carbon is likely to be influenced by CO2-mediated shifts in nutrient cycling through changes in litter chemistry, and by interactions with pollutants like O3. We evaluated the independent and interactive effects of elevated CO2 and O...

Deconvoluting the effects of surface chemistry and nanoscale topography: Pseudomonas aeruginosa biofilm nucleation on Si-based substrates.

PubMed

Zhang, Jing; Huang, Jinglin; Say, Carmen; Dorit, Robert L; Queeney, K T

2018-06-01

The nucleation of biofilms is known to be affected by both the chemistry and topography of the underlying substrate, particularly when topography includes nanoscale (<100 nm) features. However, determining the role of topography vs. chemistry is complicated by concomitant variation in both as a result of typical surface modification techniques. Analyzing the behavior of biofilm-forming bacteria exposed to surfaces with systematic, independent variation of both topography and surface chemistry should allow differentiation of the two effects. Silicon surfaces with reproducible nanotopography were created by anisotropic etching in deoxygenated water. Surface chemistry was varied independently to create hydrophilic (OH-terminated) and hydrophobic (alkyl-terminated) surfaces. The attachment and proliferation of Psuedomonas aeruginosa to these surfaces was characterized over a period of 12 h using fluorescence and confocal microscopy. The number of attached bacteria as well as the structural characteristics of the nucleating biofilm were influenced by both surface nanotopography and surface chemistry. In general terms, the presence of both nanoscale features and hydrophobic surface chemistry enhance bacterial attachment and colonization. However, the structural details of the resulting biofilms suggest that surface chemistry and topography interact differently on each of the four surface types we studied. Copyright © 2018 Elsevier Inc. All rights reserved.

Affordances of instrumentation in general chemistry laboratories

NASA Astrophysics Data System (ADS)

Sherman, Kristin Mary Daniels

The purpose of this study is to find out what students in the first chemistry course at the undergraduate level (general chemistry for science majors) know about the affordances of instrumentation used in the general chemistry laboratory and how their knowledge develops over time. Overall, students see the PASCO(TM) system as a useful and accurate measuring tool for general chemistry labs. They see the probeware as easy to use, portable, and able to interact with computers. Students find that the PASCO(TM) probeware system is useful in their general chemistry labs, more advanced chemistry labs, and in other science classes, and can be used in a variety of labs done in general chemistry. Students learn the affordances of the probeware through the lab manual, the laboratory teaching assistant, by trial and error, and from each other. The use of probeware systems provides lab instructors the opportunity to focus on the concepts illustrated by experiments and the opportunity to spend time discussing the results. In order to teach effectively, the instructor must know the correct name of the components involved, how to assemble and disassemble it correctly, how to troubleshoot the software, and must be able to replace broken or missing components quickly. The use of podcasts or Web-based videos should increase student understanding of affordances of the probeware.

Creation of Medicinal Chemistry Learning Communities Through Enhanced Technology and Interdisciplinary Collaboration

PubMed Central

Roche, Victoria

2012-01-01

Objectives. To build an integrated medicinal chemistry learning community of campus and distance pharmacy students though the use of innovative technology and interdisciplinary teaching. Design. Mechanisms were implemented to bring distance students into campus-based medicinal chemistry classrooms in real time, stimulate interaction between instructors and various student cohorts, and promote group work during class. Also, pharmacy clinician colleagues were recruited to contribute to the teaching of the 3 medicinal chemistry courses. Assessment. Student perceptions on the value of technology to build community and advance learning were gleaned from course evaluations, in class feedback, and conversations with class officers and student groups. Responses on a survey of second-year students confirmed the benefits of interdisciplinary content integration on engagement and awareness of the connection between drug chemistry and pharmacy practice. A survey of clinician colleagues who contributed to teaching the 3 medicinal chemistry courses found their views were similar to those of students. Conclusions. The purposeful use of technology united learners, fostered communication, and advanced content comprehension in 3 medicinal chemistry courses taught to campus and distance students. Teaching collaboration with pharmacy clinicians enhanced learner interest in course content and provided insight into the integrated nature of the profession of pharmacy. PMID:23129857

Comparison of multiple atmospheric chemistry schemes in C-IFS

NASA Astrophysics Data System (ADS)

Flemming, Johannes; Huijnen, Vincent; Arteta, Joaquim; Stein, Olaf; Inness, Antje; Josse, Beatrice; Schultz, Martin; Peuch, Vincent-Henri

2013-04-01

As part of the MACCII -project (EU-FP7) ECMWF's integrated forecast system (IFS) is being extended by modules for chemistry, deposition and emission of reactive gases. This integration of the chemistry complements the integration of aerosol processes in IFS (Composition-IFS). C-IFS provides global forecasts and analysis of atmospheric composition. Its main motivation is to utilize the IFS for the assimilation of satellite observation of atmospheric composition. Furthermore, the integration of chemistry packages directly into IFS will achieve better consistency in terms of the treatment of physical processes and has the potential for simulating interactions between atmospheric composition and meteorology. Atmospheric chemistry in C-IFS can be represented by the modified CB05 scheme as implemented in the TM5 model and the RACMOBUS scheme as implemented in the MOCAGE model. An implementation of the scheme of the MOZART 3.5 model is ongoing. We will present the latest progress in the development and application of C-IFS. We will focus on the comparison of the different chemistry schemes in an otherwise identical C-IFS model setup (emissions, meteorology) as well as in their original Chemistry and Transport Model setup.

Creation of medicinal chemistry learning communities through enhanced technology and interdisciplinary collaboration.

PubMed

Henriksen, Brian; Roche, Victoria

2012-10-12

Objectives. To build an integrated medicinal chemistry learning community of campus and distance pharmacy students though the use of innovative technology and interdisciplinary teaching.Design. Mechanisms were implemented to bring distance students into campus-based medicinal chemistry classrooms in real time, stimulate interaction between instructors and various student cohorts, and promote group work during class. Also, pharmacy clinician colleagues were recruited to contribute to the teaching of the 3 medicinal chemistry courses.Assessment. Student perceptions on the value of technology to build community and advance learning were gleaned from course evaluations, in class feedback, and conversations with class officers and student groups. Responses on a survey of second-year students confirmed the benefits of interdisciplinary content integration on engagement and awareness of the connection between drug chemistry and pharmacy practice. A survey of clinician colleagues who contributed to teaching the 3 medicinal chemistry courses found their views were similar to those of students.Conclusions. The purposeful use of technology united learners, fostered communication, and advanced content comprehension in 3 medicinal chemistry courses taught to campus and distance students. Teaching collaboration with pharmacy clinicians enhanced learner interest in course content and provided insight into the integrated nature of the profession of pharmacy.

Teaching Chemistry for All Its Worth: The Interaction Between Facts, Ideas, and Language in Lavoisier's and Priestley's Chemistry Practice: The Case of the Study of the Composition of Air

NASA Astrophysics Data System (ADS)

de Berg, Kevin

2014-10-01

Both Lavoisier and Priestley were committed to the role of experiment and observation in their chemistry practice. According to Lavoisier the physical sciences embody three important ingredients; facts, ideas, and language, and Priestley would not have disagreed with this. Ideas had to be consistent with the facts generated from experiment and observation and language needed to be precise and reflect the known chemistry of substances. While Priestley was comfortable with a moderate amount of hypothesis making, Lavoisier had no time for what he termed theoretical speculation about the fundamental nature of matter and avoided the use of the atomic hypothesis and Aristotle's elements in his Elements of Chemistry. In the preface to this famous work he claims he has good educational reasons for this position. While Priestley and Lavoisier used similar kinds of apparatus in their chemistry practice, they came to their task with completely different worldviews as regards the nature of chemical reactivity. This paper examines these worldviews as practiced in the famous experiment on the composition of air and the implications of this for chemistry education are considered.

Containment Sodium Chemistry Models in MELCOR.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Louie, David; Humphries, Larry L.; Denman, Matthew R

To meet regulatory needs for sodium fast reactors’ future development, including licensing requirements, Sandia National Laboratories is modernizing MELCOR, a severe accident analysis computer code developed for the U.S. Nuclear Regulatory Commission (NRC). Specifically, Sandia is modernizing MELCOR to include the capability to model sodium reactors. However, Sandia’s modernization effort primarily focuses on the containment response aspects of the sodium reactor accidents. Sandia began modernizing MELCOR in 2013 to allow a sodium coolant, rather than water, for conventional light water reactors. In the past three years, Sandia has been implementing the sodium chemistry containment models in CONTAIN-LMR, a legacy NRCmore » code, into MELCOR. These chemistry models include spray fire, pool fire and atmosphere chemistry models. Only the first two chemistry models have been implemented though it is intended to implement all these models into MELCOR. A new package called “NAC” has been created to manage the sodium chemistry model more efficiently. In 2017 Sandia began validating the implemented models in MELCOR by simulating available experiments. The CONTAIN-LMR sodium models include sodium atmosphere chemistry and sodium-concrete interaction models. This paper presents sodium property models, the implemented models, implementation issues, and a path towards validation against existing experimental data.« less

The Use of Online Modules and the Effect on Student Outcomes in a High School Chemistry Class

NASA Astrophysics Data System (ADS)

Lamb, Richard L.; Annetta, Len

2013-10-01

The purpose of the study was to review the efficacy of online chemistry simulations in a high school chemistry class and provide discussion of the factors that may affect student learning. The sample consisted of 351 high school students exposed to online simulations. Researchers administered a pretest, intermediate test and posttest to measure chemistry content knowledge acquired during the use of online chemistry laboratory simulations. The authors also analyzed student journal entries as an attitudinal measure of chemistry during the simulation experience. The four analyses conducted were Repeated Time Measures Analysis of Variance, a three-way Analysis of Variance, Logistic Regression and Multiple Analysis of Variance. Each of these analyses provides for a slightly different aspect of factors regarding student attitudes and outcomes. Results indicate that there is a statistically significant main effect across grouping type (experimental versus control, p = 0.042, α = 0.05). Analysis of student journal entries suggests that attitudinal factors may affect student outcomes concerning the use of online supplemental instruction. Implications for this study show that the use of online simulations promotes increased understanding of chemistry content through open-ended and interactive questioning.

Elementary and brief introduction of hadronic chemistry

NASA Astrophysics Data System (ADS)

Tangde, Vijay M.

2013-10-01

The discipline, today known as Quantum Chemistry for atomic and subatomic level interactions has no doubt made a significant historical contributions to the society. Despite of its significant achievements, quantum chemistry is also known for its widespread denial of insufficiencies it inherits. An Italian-American Scientist Professor Ruggero Maria Santilli during his more than five decades of dedicated and sustained research has denounced the fact that quantum chemistry is mostly based on mere nomenclatures without any quantitative scientific contents. Professor R M Santilli first formulated the iso-, geno- and hyper-mathematics [1-4] that helped in understanding numerous diversified problems and removing inadequacies in most of the established and celebrated theories of 20th century physics and chemistry. This involves the isotopic, genotopic, etc. lifting of Lie algebra that generated Lie admissible mathematics to properly describe irreversible processes. The studies on Hadronic Mechanics in general and chemistry in particular based on Santilli's mathematics[3-5] for the first time has removed the very fundamental limitations of quantum chemistry [2, 6-8]. In the present discussion, we have briefly reviewed the conceptual foundations of Hadronic Chemistry that imparts the completeness to the Quantum Chemistry via an addition of effects at distances of the order of 1 fm (only) which are assumed to be Non-linear, Non-local, Non-potential, Non-hamiltonian and thus Non-unitary and its application in development of a new chemical species called Magnecules.

Tribology. LC Science Tracer Bullet.

ERIC Educational Resources Information Center

Havas, George D., Comp.

Tribology is the science and technology of interacting surfaces in relative motion. It incorporates a number of scientific fields, including friction, wear, lubrication, materials science, and various branches of surface physics and surface chemistry. Tribology forms a vital part of engineering science. The interacting surfaces may be on machinery…

Chemical Principles Revisited: Annotating Reaction Equations.

ERIC Educational Resources Information Center

Tykodi, R. J.

1987-01-01

Urges chemistry teachers to have students annotate the chemical reactions in aqueous-solutions that they see in their textbooks and witness in the laboratory. Suggests this will help students recognize the reaction type more readily. Examples are given for gas formation, precipitate formation, redox interaction, acid-base interaction, and…

Classroom Response Systems for Implementing "Interactive Inquiry" in Large Organic Chemistry Classes

ERIC Educational Resources Information Center

Morrison, Richard W.; Caughran, Joel A.; Sauers, Angela L.

2014-01-01

The authors have developed "sequence response applications" for classroom response systems (CRSs) that allow instructors to engage and actively involve students in the learning process, probe for common misconceptions regarding lecture material, and increase interaction between instructors and students. "Guided inquiry" and…

A remote-controlled adaptive medchem lab: an innovative approach to enable drug discovery in the 21st Century.

PubMed

Godfrey, Alexander G; Masquelin, Thierry; Hemmerle, Horst

2013-09-01

This article describes our experiences in creating a fully integrated, globally accessible, automated chemical synthesis laboratory. The goal of the project was to establish a fully integrated automated synthesis solution that was initially focused on minimizing the burden of repetitive, routine, rules-based operations that characterize more established chemistry workflows. The architecture was crafted to allow for the expansion of synthetic capabilities while also providing for a flexible interface that permits the synthesis objective to be introduced and manipulated as needed under the judicious direction of a remote user in real-time. This innovative central synthesis suite is herein described along with some case studies to illustrate the impact such a system is having in expanding drug discovery capabilities. Copyright © 2013 Elsevier Ltd. All rights reserved.

Selecting Fully-Modified XNA Aptamers Using Synthetic Genetics.

PubMed

Taylor, Alexander I; Holliger, Philipp

2018-06-01

This unit describes the application of "synthetic genetics," i.e., the replication of xeno nucleic acids (XNAs), artificial analogs of DNA and RNA bearing alternative backbone or sugar congeners, to the directed evolution of synthetic oligonucleotide ligands (XNA aptamers) specific for target proteins or nucleic acid motifs, using a cross-chemistry selective exponential enrichment (X-SELEX) approach. Protocols are described for synthesis of diverse-sequence XNA repertoires (typically 10 14 molecules) using DNA templates, isolation and panning for functional XNA sequences using targets immobilized on solid phase or gel shift induced by target binding in solution, and XNA reverse transcription to allow cDNA amplification or sequencing. The method may be generally applied to select fully-modified XNA aptamers specific for a wide range of target molecules. © 2018 by John Wiley & Sons, Inc. Copyright © 2018 John Wiley & Sons, Inc.

Effect of Gold Nanorod Surface Chemistry on Cellular Interactions In Vitro

DTIC Science & Technology

2010-09-01

properties of GNRs on cells. Previous studies on the cytotoxicity of various nanoparticles indicated that surface chemistry has a strong influence on cell...supplemented with 10% fetal bovine serum (FBS, ATCC) and 1% penicillin/streptomycin (pen/strep, Sigma). For nanoparticle exposure, media was supplemented...reagent ( phenazine ethosulfate; PES). Metabolically active cells reduce the MTS compound into a colored formazan product that is soluble in tissue

Customized Videos on a YouTube Channel: A beyond the Classroom Teaching and Learning Platform for General Chemistry Courses

ERIC Educational Resources Information Center

Ranga, Jayashree S.

2017-01-01

Videos are an integral part of online courses. In this study, customized YouTube videos were explored as teaching and learning materials in place of face-to-face discussion sessions in General Chemistry courses. The videos were created using a budget-friendly and interactive app on an iPad. The customized YouTube videos were available to students…

Bacterial response to different surface chemistries fabricated by plasma polymerization on electrospun nanofibers.

PubMed

Abrigo, Martina; Kingshott, Peter; McArthur, Sally L

2015-12-06

Control over bacterial attachment and proliferation onto nanofibrous materials constitutes a major challenge for a variety of applications, including filtration membranes, protective clothing, wound dressings, and tissue engineering scaffolds. To develop effective devices, the interactions that occur between bacteria and nanofibers with different morphological and physicochemical properties need to be investigated. This paper explores the influence of fiber surface chemistry on bacterial behavior. Different chemical functionalities were generated on the surface of electrospun polystyrene nanofibers through plasma polymerization of four monomers (acrylic acid, allylamine, 1,7-octadiene, and 1,8-cineole). The interactions of Escherichia coli with the surface modified fibers were investigated through a combination of scanning electron microscopy and confocal laser scanning microscopy. Fiber wettability, surface charge, and chemistry were found to affect the ability of bacterial cells to attach and proliferate throughout the nanofiber meshes. The highest proportion of viable cells attachment occurred on the hydrophilic amine rich coating, followed by the hydrophobic octadiene. The acrylic acid coating rich in carboxyl groups showed a significantly lower attraction of bacterial cells. The 1,8-cineole retained the antibacterial activity of the monomer, resulting with a high proportion of dead isolated cells attached onto the fibers. Results showed that the surface chemistry properties of nanofibrous membranes can be strategically tuned to control bacterial behavior.

Nitroxidative chemistry interferes with fluorescent probe chemistry: implications for nitric oxide detection using 2,3-diaminonaphthalene.

PubMed

Hu, Teh-Min; Chiu, Shih-Jiuan; Hsu, Yu-Ming

2014-08-22

Simultaneous production of nitric oxide (NO) and superoxide generates peroxynitrite and causes nitroxidative stress. The fluorometric method for NO detection is based on the formation of a fluorescent product from the reaction of a nonfluorescent probe molecule with NO-derived nitrosating species. Here, we present an example of how nitroxidative chemistry could interact with fluorescent probe chemistry. 2,3-Naphthotriazole (NAT) is the NO-derived fluorescent product of 2,3-diaminonaphthalene (DAN), a commonly used NO-detecting molecule. We show that NO/superoxide cogeneration, and particularly peroxynitrite, mediates the chemical decomposition of NAT. Moreover, the extent of NAT decomposition depends on the relative fluxes of NO and superoxide; the maximum effect being reached at almost equivalent generation rates for both radicals. The rate constant for the reaction of NAT with peroxynitrite was determined to be 2.2×10(3)M(-1)s(-1). Further, various peroxynitrite scavengers were shown to effectively inhibit NO/superoxide- and peroxynitrite-mediated decomposition of NAT. Taken together, the present study suggests that the interference of a fluorometric NO assay can be originated from the interaction between the final fluorescent product and the formed reactive nitrogen and oxygen species. Copyright © 2014 Elsevier Inc. All rights reserved.

The TREC Interactive Track: An Annotated Bibliography.

ERIC Educational Resources Information Center

Over, Paul

2001-01-01

Discussion of the study of interactive information retrieval (IR) at the Text Retrieval Conferences (TREC) focuses on summaries of the Interactive Track at each conference. Describes evolution of the track, which has changed from comparing human-machine systems with fully automatic systems to comparing interactive systems that focus on the search…

Aqueous Dispersions of Silica Stabilized with Oleic Acid Obtained by Green Chemistry.

PubMed

Nistor, Cristina Lavinia; Ianchis, Raluca; Ghiurea, Marius; Nicolae, Cristian-Andi; Spataru, Catalin-Ilie; Culita, Daniela Cristina; Pandele Cusu, Jeanina; Fruth, Victor; Oancea, Florin; Donescu, Dan

2016-01-05

The present study describes for the first time the synthesis of silica nanoparticles starting from sodium silicate and oleic acid (OLA). The interactions between OLA and sodium silicate require an optimal OLA/OLANa molar ratio able to generate vesicles that can stabilize silica particles obtained by the sol-gel process of sodium silicate. The optimal molar ratio of OLA/OLANa can be ensured by a proper selection of OLA and respectively of sodium silicate concentration. The titration of sodium silicate with OLA revealed a stabilization phenomenon of silica/OLA vesicles and the dependence between their average size and reagent's molar ratio. Dynamic light scattering (DLS) and scanning electron microscopy (SEM) measurements emphasized the successful synthesis of silica nanoparticles starting from renewable materials, in mild condition of green chemistry. By grafting octadecyltrimethoxysilane on the initial silica particles, an increased interaction between silica particles and the OLA/OLANa complex was achieved. This interaction between the oleyl and octadecyl chains resulted in the formation of stable gel-like aqueous systems. Subsequently, olive oil and an oleophylic red dye were solubilized in these stable aqueous systems. This great dispersing capacity of oleosoluble compounds opens new perspectives for future green chemistry applications. After the removal of water and of the organic chains by thermal treatment, mesoporous silica was obtained.

Successful photoresist removal: incorporating chemistry, conditions, and equipment

NASA Astrophysics Data System (ADS)

Moore, John C.

2002-07-01

The material make-up of photoresists span a wide polarity range and chemistry. Resists contain reactive components which are photochemically triggered to convert and condense to forms that result in a solubility change. When designing a cleaning process, a knowledge of the resist chemistry is fundamental. A DNQ/novolak system may follow a simple dissolution model under normal conditions. However, when the same resist is sent through a dry etch process, crosslinking and metallic impregnation occurs to form a residue that is insoluble by simple dissolution. The same applies for negative-tone resists, where bonds must be broken and a high chemical interaction is needed to facilitate solvent penetration. Negative resists of different chemistry, such as the benzoin/acrylic, trazine/novolak, and azide/isoprene, must be addressed separately for specific polarity and reactant requirements. When dissolving and removing these crosslinked systems, benefits in formulated chemistries such as GenSolveTM and GenCleanTM are immediately observed. Once the chemistry is identified, conditions can be optimized with process design using temperature, agitation, and rinsing to achieve a robust process with a wide process latitude.

Determination of lipid bilayer affinities and solvation characteristics by electrokinetic chromatography using polymer-bound lipid bilayer nanodiscs.

PubMed

Penny, William M; Palmer, Christopher P

2018-03-01

Styrene-maleic acid polymer-bound lipid bilayer nanodiscs have been investigated and characterized by electrokinetic chromatography. Linear solvation energy relationship analysis was employed to characterize the changes in solvation environment of nanodiscs of varied belt to lipid ratio, belt polymer chemistry and molecular weight, and lipid composition. Increases in the lipid to belt polymer ratio resulted in smaller, more cohesive nanodiscs with greater electrophoretic mobility. Nanodisc structures with belt polymers of different chemistry and molecular weight were compared and showed only minor changes in solvent characteristics and selectivity consistent with changes in structure of the lipid bilayer. Seven phospholipid and sphingomyelin nanodiscs of different lipid composition were characterized. Changes in lipid head group structure had a significant effect on bilayer-solute interactions. In most cases, changes in alkyl tail structure had no discernible effect on solvation environment aside from those explained by changes in the gel-liquid transition temperature. Comparison to vesicles of similar lipid composition show only minor differences in solvation environment, likely due to differences in lipid composition and bilayer curvature. Together these results provide evidence that the dominant solute-nanodisc interactions are with the lipid bilayer and that head group chemistry has a greater impact on bilayer-solute interactions than alkyl tail or belt polymer structure. Nanodisc electrokinetic chromatography is demonstrated to allow characterization of solute interactions with lipid bilayers of varied composition. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Heterogeneous atmospheric chemistry

NASA Technical Reports Server (NTRS)

Schryer, D. R.

1982-01-01

The present conference on heterogeneous atmospheric chemistry considers such topics concerning clusters, particles and microparticles as common problems in nucleation and growth, chemical kinetics, and catalysis, chemical reactions with aerosols, electron beam studies of natural and anthropogenic microparticles, and structural studies employing molecular beam techniques, as well as such gas-solid interaction topics as photoassisted reactions, catalyzed photolysis, and heterogeneous catalysis. Also discussed are sulfur dioxide absorption, oxidation, and oxidation inhibition in falling drops, sulfur dioxide/water equilibria, the evidence for heterogeneous catalysis in the atmosphere, the importance of heterogeneous processes to tropospheric chemistry, soot-catalyzed atmospheric reactions, and the concentrations and mechanisms of formation of sulfate in the atmospheric boundary layer.

Twisted Amides: From Obscurity to Broadly Useful Transition-Metal-Catalyzed Reactions by N-C Amide Bond Activation.

PubMed

Liu, Chengwei; Szostak, Michal

2017-05-29

The concept of using amide bond distortion to modulate amidic resonance has been known for more than 75 years. Two classic twisted amides (bridged lactams) ingeniously designed and synthesized by Kirby and Stoltz to feature fully perpendicular amide bonds, and as a consequence emanate amino-ketone-like reactivity, are now routinely recognized in all organic chemistry textbooks. However, only recently the use of amide bond twist (distortion) has advanced to the general organic chemistry mainstream enabling a host of highly attractive N-C amide bond cross-coupling reactions of broad synthetic relevance. In this Minireview, we discuss recent progress in this area and present a detailed overview of the prominent role of amide bond destabilization as a driving force in the development of transition-metal-catalyzed cross-coupling reactions by N-C bond activation. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Sparingly Solvating Electrolytes for High Energy Density Lithium-Sulfur Batteries

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cheng, Lei; Curtiss, Larry A.; Zavadil, Kevin R.

2016-07-11

Moving to lighter and less expensive battery chemistries compared to lithium-ion requires the control of energy storage mechanisms based on chemical transformations rather than intercalation. Lithium sulfur (Li/S) has tremendous theoretical specific energy, but contemporary approaches to control this solution-mediated, precipitation-dissolution chemistry requires using large excesses of electrolyte to fully solubilize the polysulfide intermediate. Achieving reversible electrochemistry under lean electrolyte operation is the only path for Li/S to move beyond niche applications to potentially transformational performance. An emerging topic for Li/S research is the use of sparingly solvating electrolytes and the creation of design rules for discovering new electrolyte systemsmore » that fundamentally decouple electrolyte volume from reaction mechanism. This perspective presents an outlook for sparingly solvating electrolytes as the key path forward for longer-lived, high-energy density Li/S batteries including an overview of this promising new concept and some strategies for accomplishing it.« less