Nanofluidics in two-dimensional layered materials: inspirations from nature.

PubMed

Gao, Jun; Feng, Yaping; Guo, Wei; Jiang, Lei

2017-08-29

With the advance of chemistry, materials science, and nanotechnology, significant progress has been achieved in the design and application of synthetic nanofluidic devices and materials, mimicking the gating, rectifying, and adaptive functions of biological ion channels. Fundamental physics and chemistry behind these novel transport phenomena on the nanoscale have been explored in depth on single-pore platforms. However, toward real-world applications, one major challenge is to extrapolate these single-pore devices into macroscopic materials. Recently, inspired partially by the layered microstructure of nacre, the material design and large-scale integration of artificial nanofluidic devices have stepped into a completely new stage, termed 2D nanofluidics. Unique advantages of the 2D layered materials have been found, such as facile and scalable fabrication, high flux, efficient chemical modification, tunable channel size, etc. These features enable wide applications in, for example, biomimetic ion transport manipulation, molecular sieving, water treatment, and nanofluidic energy conversion and storage. This review highlights the recent progress, current challenges, and future perspectives in this emerging research field of "2D nanofluidics", with emphasis on the thought of bio-inspiration.

Indoor chemistry: research opportunities and challenges.

PubMed

Nazaroff, W W; Goldstein, A H

2015-08-01

In this editorial, we have highlighted key research opportunities and challenges in four topical themes for indoor chemistry: human occupants as agents influencing indoor chemistry; oxidative chemistry; surface phenomena; and semivolatile organic compounds. In each case, enough prior work has been done to demonstrate the importance of the theme and to create a foundation for future studies. Extensive achievements and ongoing progress in (outdoor) atmospheric chemistry—both in the analytical methods developed and in the scientific knowledge created—also contribute to a strong foundation from which to achieve rapid research progress in this exciting new domain.

Analytical Chemistry Division annual progress report for period ending December 31, 1985

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

Shultz, W.D.

1986-05-01

Progress reports are presented for the four major sections of the division: analytical spectroscopy, radioactive materials laboratories, inorganic chemistry, and organic chemistry. A brief discussion of the division's role in the Laboratory's Environmental Restoration and Facilities Upgrade is given. Information about quality assurance and safety programs is presented, along with a tabulation of analyses rendered. Publications, oral presentations, professional activities, educational programs, and seminars are cited.

Radiation curing progress in Hungary

NASA Astrophysics Data System (ADS)

Czvikovszky, T.

Radiation chemistry and radiation processing is an actively cultivated field of chemical technology and of applied research in several Central/Eastern European countries. Hungary, with his synthetic polymer production over 50 kg/capita/year, with his strong commitment in nuclear power production /almost 40 % of total electric power/, with his pioneering activity in food irradiation, radiation sterilization as well as EB processing of polymer — performs an iniciating role in this region. Actually four industrial EB machines are working in Hungary on plastics converting. Two of these accelerators, manufactured in SU are producing heat-shrinkable products. Two other, low-energy EB machines from FRG are working on industrial-scale surface-coating. An ELECTROCURTAIN /USA/ is serving R/D. Some actual problems of the applied radiation chemistry of EB-curing will be discussed.

Green Chemistry: Progress and Barriers

NASA Astrophysics Data System (ADS)

Green, Sarah A.

2016-10-01

Green chemistry can advance both the health of the environment and the primary objectives of the chemical enterprise: to understand the behavior of chemical substances and to use that knowledge to make useful substances. We expect chemical research and manufacturing to be done in a manner that preserves the health and safety of workers; green chemistry extends that expectation to encompass the health and safety of the planet. While green chemistry may currently be treated as an independent branch of research, it should, like safety, eventually become integral to all chemistry activities. While enormous progress has been made in shifting from "brown" to green chemistry, much more effort is needed to effect a sustainable economy. Implementation of new, greener paradigms in chemistry is slow because of lack of knowledge, ends-justify-the-means thinking, systems inertia, and lack of financial or policy incentives.

Progressive Transitions from Algorithmic to Conceptual Understanding in Student Ability To Solve Chemistry Problems: A Lakatosian Interpretation.

ERIC Educational Resources Information Center

Niaz, Mansoor

The main objective of this study is to construct models based on strategies students use to solve chemistry problems and to show that these models form sequences of progressive transitions similar to what Lakatos (1970) in the history of science refers to as progressive 'problemshifts' that increase the explanatory' heuristic power of the models.…

A refuge for inorganic chemistry: Bunsen's Heidelberg laboratory.

PubMed

Nawa, Christine

2014-05-01

Immediately after its opening in 1855, Bunsen's Heidelberg laboratory became iconic as the most modern and best equipped laboratory in Europe. Although comparatively modest in size, the laboratory's progressive equipment made it a role model for new construction projects in Germany and beyond. In retrospect, it represents an intermediate stage of development between early teaching facilities, such as Liebig's laboratory in Giessen, and the new 'chemistry palaces' that came into existence with Wöhler's Göttingen laboratory of 1860. As a 'transition laboratory,' Bunsen's Heidelberg edifice is of particular historical interest. This paper explores the allocation of spaces to specific procedures and audiences within the laboratory, and the hierarchies and professional rites of passage embedded within it. On this basis, it argues that the laboratory in Heidelberg was tailored to Bunsen's needs in inorganic and physical chemistry and never aimed at a broad-scale representation of chemistry as a whole. On the contrary, it is an example of early specialisation within a chemical laboratory preceding the process of differentiation into chemical sub-disciplines. Finally, it is shown that the relatively small size of this laboratory, and the fact that after ca. 1860 no significant changes were made within the building, are inseparably connected to Bunsen's views on chemistry teaching.

On the formulation and assessment of flamelet-generated manifolds applied to two-phase turbulent combustion

NASA Astrophysics Data System (ADS)

Bojko, Brian T.

Accounting for the effects of finite rate chemistry in reacting flows is intractable when considering the number of species and reactions to be solved for during a large scale flow simulation. This is especially complicated when solid/liquid fuels are also considered. While modeling the reacting boundary layer with the use of finite-rate chemistry may allow for a highly accurate description of the coupling between the flame and fuel surface, it is not tractable in large scale simulations when considering detailed chemical kinetics. It is the goal of this research to investigate a Flamelet-Generated Manifold (FGM) method in order to reduce the finite rate chemistry to a lookup table cataloged by progress variables and queried during runtime. In this study, simplified unsteady 1D flames with mass blowing are considered for a solid biomass fuel where the FGM method is employed as a model reduction strategy for potential application to multidimensional calculations. Two types of FGM are considered. The first are a set of steady-state flames differentiated by their scalar dissipation rate. Results show the use of steady flames produce unacceptable errors compared to the finite-rate chemistry solution, with temperature errors in excess of 45%. To avoid these errors, a new methodology for developing an unsteady FGM (UFGM) is presented that accounts for unsteady diffusion effects and greatly reduces errors in temperature with differences that are under 10%. The FGM modeling is then extended to individual droplet combustion with the development of a Droplet Flamelet-Generated Manifold (DFGM) to account for the effects of finite-rate chemistry of individual droplets. A spherically symmetric droplet model is developed for methanol and aluminum. The inclusion of finite-rate chemistry allows the capturing of the transition from diffusion to kinetically controlled combustion as the droplet diameter decreases. The droplet model is then used to create a DFGM by successively solving the 1D flame equations at varying drop sizes, where the source terms for energy, mixture fraction, and progress variable are cataloged as a function of normalized diameter. A unique coupling of the DFGM and planar UFGM is developed and is used to account for individual and gas phase combustion processes in turbulent combustion situations, such as spray flames, particle laden blasts, etc. The DFGM for the methanol and aluminum droplets are used in mixed Eulerian and Eulerian-Lagrangian formulations of compressible multiphase flows. System level simulations are conducted and compared experimental data for a methanol spray flame and an aluminized blast studied at the Explosives Components Facility (ECF) at Sandia National Laboratories.

Nanoinformatics: an emerging area of information technology at the intersection of bioinformatics, computational chemistry and nanobiotechnology.

PubMed

González-Nilo, Fernando; Pérez-Acle, Tomás; Guínez-Molinos, Sergio; Geraldo, Daniela A; Sandoval, Claudia; Yévenes, Alejandro; Santos, Leonardo S; Laurie, V Felipe; Mendoza, Hegaly; Cachau, Raúl E

2011-01-01

After the progress made during the genomics era, bioinformatics was tasked with supporting the flow of information generated by nanobiotechnology efforts. This challenge requires adapting classical bioinformatic and computational chemistry tools to store, standardize, analyze, and visualize nanobiotechnological information. Thus, old and new bioinformatic and computational chemistry tools have been merged into a new sub-discipline: nanoinformatics. This review takes a second look at the development of this new and exciting area as seen from the perspective of the evolution of nanobiotechnology applied to the life sciences. The knowledge obtained at the nano-scale level implies answers to new questions and the development of new concepts in different fields. The rapid convergence of technologies around nanobiotechnologies has spun off collaborative networks and web platforms created for sharing and discussing the knowledge generated in nanobiotechnology. The implementation of new database schemes suitable for storage, processing and integrating physical, chemical, and biological properties of nanoparticles will be a key element in achieving the promises in this convergent field. In this work, we will review some applications of nanobiotechnology to life sciences in generating new requirements for diverse scientific fields, such as bioinformatics and computational chemistry.

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.

Environmental Controls on Multi-Scale Soil Nutrient Variability in the Tropics: the Importance of Land-Cover Change

NASA Astrophysics Data System (ADS)

Holmes, K. W.; Kyriakidis, P. C.; Chadwick, O. A.; Matricardi, E.; Soares, J. V.; Roberts, D. A.

2003-12-01

The natural controls on soil variability and the spatial scales at which correlation exists among soil and environmental variables are critical information for evaluating the effects of deforestation. We detect different spatial scales of variability in soil nutrient levels over a large region (hundreds of thousands of km2) in the Amazon, analyze correlations among soil properties at these different scales, and evaluate scale-specific relationships among soil properties and the factors potentially driving soil development. Statistical relationships among physical drivers of soil formation, namely geology, precipitation, terrain attributes, classified soil types, and land cover derived from remote sensing, were included to determine which factors are related to soil biogeochemistry at each spatial scale. Surface and subsurface soil profile data from a 3000 sample database collected in Rond“nia, Brazil, were used to investigate patterns in pH, phosphorus, nitrogen, organic carbon, effective cation exchange capacity, calcium, magnesium, potassium, aluminum, sand, and clay in this environment grading from closed canopy tropical forest to savanna. We focus on pH in this presentation for simplicity, because pH is the single most important soil characteristic for determining the chemical environment of higher plants and soil microbial activity. We determined four spatial scales which characterize integrated patterns of soil chemistry: less than 3 km; 3 to 10 km; 10 to 68 km; and from 68 to 550 km (extent of study area). Although the finest observable scale was fixed by the field sampling density, the coarser scales were determined from relationships in the data through coregionalization modeling, rather than being imposed by the researcher. Processes which affect soils over short distances, such as land cover and terrain attributes, were good predictors of fine scale spatial components of nutrients; processes which affect soils over very large distances, such as precipitation and geology, were better predictors at coarse spatial scales. However, this result may be affected by the resolution of the available predictor maps. Land-cover change exerted a strong influence on soil chemistry at fine spatial scales, and had progressively less of an effect at coarser scales. It is important to note that land cover, and interactions among land cover and the other predictors, continued to be a significant predictor of soil chemistry at every spatial scale up to hundreds of thousands of kilometers.

Research in Chemical Kinetics: Progress Report, January 1, 1978 to September 30, 1978

DOE R&D Accomplishments Database

Rowland, F. S.

1978-01-01

Research was conducted on the following topics: stratospheric chemistry of chlorinated molecules, atmospheric chemistry of methane, atmospheric chemistry of cosmogenic tritium, reactions of energetic and thermal radioactive atoms, methylene chemistry, and laboratory simulation of chemical reactions in Jupiter atmosphere. (DLC)

High Energy Density Lithium-Sulfur Batteries: Challenges of Thick Sulfur Cathodes

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

Lu, Dongping; Zheng, Jianming; Li, Qiuyan

2015-08-19

High energy and cost-effective lithium sulfur (Li-S) battery technology has been vigorously revisited in recent years due to the urgent need of advanced energy storage technologies for transportation and large-scale energy storage applications. However, the market penetration of Li-S batteries has been plagued due to the gap in scientific knowledge between the fundamental research and the real application need. Herein, we focus on the cathode part of the Li-S system and discuss 1) the progress and issues of literature-reported sulfur cathode; 2) how to employ materials chemistry/science to address the challenges to thicken sulfur cathode; 3) the factors that affectmore » the electrochemical performances of Li-S cells constructed at a relevant scale. This progress report attempts to tie the fundamental understanding closely to the practical application of Li-S batteries so that it may provide new insights for the research efforts of Li-S battery technology.« less

Enhancing introductory hydrology curriculum by integrating perspectives from multi-disciplinary graduate fields of study

NASA Astrophysics Data System (ADS)

Arnold, T. E.; Henson, W.; Reijo, C. J.; Laing, J.; Weinkam, G.

2015-12-01

A cross-disciplinary hydrology course was developed that combined field and classroom based techniques to educate undergraduate level students on issues related to water resources in Florida, USA. Six instructors from separate departments brought a different perspective, research experience, and view on water quality and quantity issues. The course progressed by examining hydrologic processes at different spatio-temporal scales beginning with the geologic scale (the formation of aquifers) and ending with present-day water management and policy concerns. We were challenged to introduce students from various academic backgrounds and levels to the core concepts of hydrology and water chemistry. Additionally, the instructors faced the task of making our research fit together seamlessly, such that one topic would naturally progress to the next topic. We ensured that students' knowledge progressed enough so they could address complex management issues through critical thinking and application of basic field techniques. It is our objective to share the experiences and challenges in developing an interdisciplinary course that: 1) introduced new research ideas and concepts from six separate fields, 2) enhanced lecture concepts by hands-on, field-based activities, and 3) would keep students from science and non-science backgrounds engaged and challenged but not overwhelmed.

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

NASA Astrophysics Data System (ADS)

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

2009-09-01

This contribution presents the ongoing developments of a new fully on-line chemical weather prediction system for meso to global scale applications. The modeling system consists of a mineral dust module and a gas-phase chemistry module coupled on-line to a unified global-regional atmospheric driver. This approach allows solving small scale processes and their interactions at local to global scales. Its unified environment maintains the consistency of all the physico-chemical processes involved. The atmospheric driver is the NCEP/NMMB numerical weather prediction model (Janjic and Black, 2007) developed at National Centers for Environmental Prediction (NCEP). It represents an evolution of the operational WRF-NMME model extending from meso to global scales. Its unified non-hydrostatic dynamical core supports regional and global simulations. The Barcelona Supercomputing Center is currently designing and implementing a chemistry transport model coupled online with the new global/regional NMMB. The new modeling system is intended to be a powerful tool for research and to provide efficient global and regional chemical weather forecasts at sub-synoptic and mesoscale resolutions. The online coupling of the chemistry follows the approach similar to that of the mineral dust module already coupled to the atmospheric driver, NMMB/BSC-DUST (Pérez et al., 2008). Chemical species are advected and mixed at the corresponding time steps of the meteorological tracers using the same numerical scheme. Advection is eulerian, positive definite and monotone. The chemical mechanism and chemistry solver is based on the Kinetic PreProcessor KPP (Damian et al., 2002) package with the main purpose of maintaining a wide flexibility when configuring the model. Such approach will allow using a simplified chemical mechanism for global applications or a more complete mechanism for high-resolution local or regional studies. Moreover, it will permit the implementation of a specific configuration for forecasting applications in regional or global domains. An emission process allows the coupling of different emission inventories sources such as RETRO, EDGAR and GEIA for the global domain, EMEP for Europe and HERMES for Spain. The photolysis scheme is based on the Fast-J scheme, coupled with physics of each model layer (e.g., aerosols, clouds, absorbers as ozone) and it considers grid-scale clouds from the atmospheric driver. The dry deposition scheme follows the deposition velocity analogy for gases, enabling the calculation of deposition fluxes from airborne concentrations. No cloud-chemistry processes are included in the system yet (no wet deposition, scavenging and aqueous chemistry). The modeling system developments will be presented and first results of the gas-phase chemistry at global scale will be discussed. REFERENCES Janjic, Z.I., and Black, T.L., 2007. An ESMF unified model for a broad range of spatial and temporal scales, Geophysical Research Abstracts, 9, 05025. Pérez, C., Haustein, K., Janjic, Z.I., Jorba, O., Baldasano, J.M., Black, T.L., and Nickovic, S., 2008. An online dust model within the meso to global NMMB: current progress and plans. AGU Fall Meeting, San Francisco, A41K-03, 2008. Damian, V., Sandu, A., Damian, M., Potra, F., and Carmichael, G.R., 2002. The kinetic preprocessor KPP - A software environment for solving chemical kinetics. Comp. Chem. Eng., 26, 1567-1579. Sandu, A., and Sander, R., 2006. Technical note:Simulating chemical systems in Fortran90 and Matlab with the Kinetic PreProcessor KPP-2.1. Atmos. Chem. and Phys., 6, 187-195.

Development of the Connected Chemistry as Formative Assessment Pedagogy for High School Chemistry Teaching

ERIC Educational Resources Information Center

Park, Mihwa; Liu, Xiufeng; Waight, Noemi

2017-01-01

This paper describes the development of Connected Chemistry as Formative Assessment (CCFA) pedagogy, which integrates three promising teaching and learning approaches, computer models, formative assessments, and learning progressions, to promote student understanding in chemistry. CCFA supports student learning in making connections among the…

Partners for Progress and Prosperity in the Global Chemistry Enterprise

USDA-ARS?s Scientific Manuscript database

In the past several years, there have been many changes facing the global chemistry enterprise. Whereas the overall chemistry enterprise appears to be strong and the chemical industry is still a major contributor to GDP, many chemistry-based products have been commoditized, and chemical employment h...

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

None

Progress in the fields of nuclear chemistry, isolation and chemical properties of synthetic elements, chemical separation of isotopes, radiation chemistry, organic chemistry, chemistry of aquecus systems, electrochemistry of corrosion, nonaqueous systems at high temperature, and chemical physics for the year ending June 20, 1961, is reported. Separate abstracts were prepared for each topic. (M.C.G.)

Numerical investigation of a helicopter combustion chamber using LES and tabulated chemistry

NASA Astrophysics Data System (ADS)

Auzillon, Pierre; Riber, Eléonore; Gicquel, Laurent Y. M.; Gicquel, Olivier; Darabiha, Nasser; Veynante, Denis; Fiorina, Benoît

2013-01-01

This article presents Large Eddy Simulations (LES) of a realistic aeronautical combustor device: the chamber CTA1 designed by TURBOMECA. Under nominal operating conditions, experiments show hot spots observed on the combustor walls, in the vicinity of the injectors. These high temperature regions disappear when modifying the fuel stream equivalence ratio. In order to account for detailed chemistry effects within LES, the numerical simulation uses the recently developed turbulent combustion model F-TACLES (Filtered TAbulated Chemistry for LES). The principle of this model is first to generate a lookup table where thermochemical variables are computed from a set of filtered laminar unstrained premixed flamelets. To model the interactions between the flame and the turbulence at the subgrid scale, a flame wrinkling analytical model is introduced and the Filtered Density Function (FDF) of the mixture fraction is modeled by a β function. Filtered thermochemical quantities are stored as a function of three coordinates: the filtered progress variable, the filtered mixture fraction and the mixture fraction subgrid scale variance. The chemical lookup table is then coupled with the LES using a mathematical formalism that ensures an accurate prediction of the flame dynamics. The numerical simulation of the CTA1 chamber with the F-TACLES turbulent combustion model reproduces fairly the temperature fields observed in experiments. In particular the influence of the fuel stream equivalence ratio on the flame position is well captured.

Chemistry Division: Annual progress report for period ending March 31, 1987

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

Not Available

1987-08-01

This report is divided into the following sections: coal chemistry; aqueous chemistry at high temperatures and pressures; geochemistry of crustal processes to high temperatures and pressures; chemistry of advanced inorganic materials; structure and dynamics of advanced polymeric materials; chemistry of transuranium elements and compounds; separations chemistry; reactions and catalysis in molten salts; surface science related to heterogeneous catalysis; electron spectroscopy; chemistry related to nuclear waste disposal; computational modeling of security document printing; and special topics. (DLC)

Mapping atomic motions with ultrabright electrons: towards fundamental limits in space-time resolution.

PubMed

Manz, Stephanie; Casandruc, Albert; Zhang, Dongfang; Zhong, Yinpeng; Loch, Rolf A; Marx, Alexander; Hasegawa, Taisuke; Liu, Lai Chung; Bayesteh, Shima; Delsim-Hashemi, Hossein; Hoffmann, Matthias; Felber, Matthias; Hachmann, Max; Mayet, Frank; Hirscht, Julian; Keskin, Sercan; Hada, Masaki; Epp, Sascha W; Flöttmann, Klaus; Miller, R J Dwayne

2015-01-01

The long held objective of directly observing atomic motions during the defining moments of chemistry has been achieved based on ultrabright electron sources that have given rise to a new field of atomically resolved structural dynamics. This class of experiments requires not only simultaneous sub-atomic spatial resolution with temporal resolution on the 100 femtosecond time scale but also has brightness requirements approaching single shot atomic resolution conditions. The brightness condition is in recognition that chemistry leads generally to irreversible changes in structure during the experimental conditions and that the nanoscale thin samples needed for electron structural probes pose upper limits to the available sample or "film" for atomic movies. Even in the case of reversible systems, the degree of excitation and thermal effects require the brightest sources possible for a given space-time resolution to observe the structural changes above background. Further progress in the field, particularly to the study of biological systems and solution reaction chemistry, requires increased brightness and spatial coherence, as well as an ability to tune the electron scattering cross-section to meet sample constraints. The electron bunch density or intensity depends directly on the magnitude of the extraction field for photoemitted electron sources and electron energy distribution in the transverse and longitudinal planes of electron propagation. This work examines the fundamental limits to optimizing these parameters based on relativistic electron sources using re-bunching cavity concepts that are now capable of achieving 10 femtosecond time scale resolution to capture the fastest nuclear motions. This analysis is given for both diffraction and real space imaging of structural dynamics in which there are several orders of magnitude higher space-time resolution with diffraction methods. The first experimental results from the Relativistic Electron Gun for Atomic Exploration (REGAE) are given that show the significantly reduced multiple electron scattering problem in this regime, which opens up micron scale systems, notably solution phase chemistry, to atomically resolved structural dynamics.

Reviving the lithium metal anode for high-energy batteries

NASA Astrophysics Data System (ADS)

Lin, Dingchang; Liu, Yayuan; Cui, Yi

2017-03-01

Lithium-ion batteries have had a profound impact on our daily life, but inherent limitations make it difficult for Li-ion chemistries to meet the growing demands for portable electronics, electric vehicles and grid-scale energy storage. Therefore, chemistries beyond Li-ion are currently being investigated and need to be made viable for commercial applications. The use of metallic Li is one of the most favoured choices for next-generation Li batteries, especially Li-S and Li-air systems. After falling into oblivion for several decades because of safety concerns, metallic Li is now ready for a revival, thanks to the development of investigative tools and nanotechnology-based solutions. In this Review, we first summarize the current understanding on Li anodes, then highlight the recent key progress in materials design and advanced characterization techniques, and finally discuss the opportunities and possible directions for future development of Li anodes in applications.

The Chemistry of Shocked High-energy Materials: Connecting Atomistic Simulations to Experiments

NASA Astrophysics Data System (ADS)

Islam, Md Mahbubul; Strachan, Alejandro

2017-06-01

A comprehensive atomistic-level understanding of the physics and chemistry of shocked high energy (HE) materials is crucial for designing safe and efficient explosives. Advances in the ultrafast spectroscopy and laser shocks enabled the study of shock-induced chemistry at extreme conditions occurring at picosecond timescales. Despite this progress experiments are not without limitations and do not enable a direct characterization of chemical reactions. At the same time, large-scale reactive molecular dynamics (MD) simulations are capable of providing description of the shocked-induced chemistry but the uncertainties resulting from the use of approximate descriptions of atomistic interactions remain poorly quantified. We use ReaxFF MD simulations to investigate the shock and temperature induced chemical decomposition mechanisms of polyvinyl nitrate, RDX, and nitromethane. The effect of various shock pressures on reaction initiation mechanisms is investigated for all three materials. We performed spectral analysis from atomistic velocities at different shock pressures to enable direct comparison with experiments. The simulations predict volume-increasing reactions at the shock-to-detonation transitions and the shock vs. particle velocity data are in good agreement with available experimental data. The ReaxFF MD simulations validated against experiments enabled prediction of reaction kinetics of shocked materials, and interpretation of experimental spectroscopy data via assignment of the spectral peaks to dictate various reaction pathways at extreme conditions.

Developing Technical Writing Skills in the Physical Chemistry Laboratory: A Progressive Approach Employing Peer Review

ERIC Educational Resources Information Center

Gragson, Derek E.; Hagen, John P.

2010-01-01

Writing formal "journal-style" lab reports is often one of the requirements chemistry and biochemistry students encounter in the physical chemistry laboratory. Helping students improve their technical writing skills is the primary reason this type of writing is a requirement in the physical chemistry laboratory. Developing these skills is an…

Deciphering the physics and chemistry of perovskites with transmission electron microscopy.

PubMed

Polking, Mark J

2016-03-28

Perovskite oxides exhibit rich structural complexity and a broad range of functional properties, including ferroelectricity, ferromagnetism, and superconductivity. The development of aberration correction for the transmission electron microscope and concurrent progress in electron spectroscopy, electron holography, and other techniques has fueled rapid progress in the understanding of the physics and chemistry of these materials. New techniques based on the transmission electron microscope are first surveyed, and the applications of these techniques for the study of the structure, chemistry, electrostatics, and dynamics of perovskite oxides are then explored in detail, with a particular focus on ferroelectric materials.

"Named Small but Doing Great": An Investigation of Small-Scale Chemistry Experimentation for Effective Undergraduate Practical Work

ERIC Educational Resources Information Center

Tesfamariam, Gebrekidan Mebrahtu; Lykknes, Annette; Kvittingen, Lise

2017-01-01

In theory, practical work is an established part of university-level chemistry courses. However, mainly due to budget constraints, large class size, time constraints and inadequate teacher preparations, practical activities are frequently left out from chemistry classroom instruction in most developing countries. Small-scale chemistry (SSC)…

Stratospheric aircraft exhaust plume and wake chemistry studies

NASA Technical Reports Server (NTRS)

Miake-Lye, R. C.; Martinez-Sanchez, M.; Brown, R. C.; Kolb, C. E.; Worsnop, D. R.; Zahniser, M. S.; Robinson, G. N.; Rodriguez, J. M.; Ko, M. K. W.; Shia, R-L.

1992-01-01

This report documents progress to date in an ongoing study to analyze and model emissions leaving a proposed High Speed Civil Transport (HSCT) from when the exhaust gases leave the engine until they are deposited at atmospheric scales in the stratosphere. Estimates are given for the emissions, summarizing relevant earlier work (CIAP) and reviewing current propulsion research efforts. The chemical evolution and the mixing and vortical motion of the exhaust are analyzed to track the exhaust and its speciation as the emissions are mixed to atmospheric scales. The species tracked include those that could be heterogeneously reactive on the surfaces of the condensed solid water (ice) particles and on exhaust soot particle surfaces. Dispersion and reaction of chemical constituents in the far wake are studied with a Lagrangian air parcel model, in conjunction with a radiation code to calculate the net heating/cooling. Laboratory measurements of heterogeneous chemistry of aqueous sulfuric acid and nitric acid hydrates are also described. Results include the solubility of HCl in sulfuric acid which is a key parameter for modeling stratospheric processing. We also report initial results for condensation of nitric acid trihydrate from gas phase H2O and HNO3.

Sulfide scaling in low enthalpy geothermal environments; A survey

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

Criaud, A.; Fouillac, C.

1989-01-01

A review of the sulfide scaling phenomena in low-temperature environments is presented. While high-temperature fluids tend to deposit metal sulfides because of their high concentrations of dissolved metals and variations of temperature, pressure and fluid chemistry, low temperature media are characterized by very low metal content but much higher dissolved sulfide. In the case of the goethermal wells of the Paris Basin, detailed studies demonstrate that the relatively large concentrations of chloride and dissolved sulfide are responsible for corrosion and consequent formation of iron sulfide scale composed of mackinawite, pyrite and pyrrhotite. The effects of the exploitation schemes are farmore » less important than the corrosion of the casings. The low-enthalpy fluids that do not originate from sedimentary aquifers (such as in Iceland and Bulgaria), have a limited corrosion potential, and the thin sulfide film that appears may prevent the progress of corrosion.« less

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.

A Markov Model Analysis of Problem-Solving Progress.

ERIC Educational Resources Information Center

Vendlinski, Terry

This study used a computerized simulation and problem-solving tool along with artificial neural networks (ANN) as pattern recognizers to identify the common types of strategies high school and college undergraduate chemistry students would use to solve qualitative chemistry problems. Participants were 134 high school chemistry students who used…

Student Conceptions about Energy Transformations: Progression from General Chemistry to Biochemistry

ERIC Educational Resources Information Center

Wolfson, Adele J.; Rowland, Susan L.; Lawrie, Gwendolyn A.; Wright, Anthony H.

2014-01-01

Students commencing studies in biochemistry must transfer and build on concepts they learned in chemistry and biology classes. It is well established, however, that students have difficulties in transferring critical concepts from general chemistry courses; one key concept is "energy." Most previous work on students' conception of energy…

Suspected fusariomycotoxicosis in sandhill cranes (Grus canadensis): clinical and pathological findings.

USGS Publications Warehouse

Roffe, Thomas J.; Stroud, Richard K.; Windingstad, Ronald M.

1989-01-01

In 1985 and 1986, large-scale natural die-offs of sandhill cranes in Texas were attributed to fusariomycotoxicosis. These birds demonstrated a progressive loss of motor control to the neck, wings, and legs. Based on necropsy and/or histopathology of 31 cranes, the most common lesions involved skeletal muscle and included hemorrhages, granulomatous myositis, thrombosis, and vascular degeneration. Serum chemistry results revealed that levels of creatinine kinase, aspartate aminotransferase, and alanine aminotransferase were above published normals. However, only alanine aminotransferase was higher in clinically affected cranes than in normal cranes collected from the same area.

Carbohydrate CuAAC click chemistry for therapy and diagnosis.

PubMed

He, Xiao-Peng; Zeng, Ya-Li; Zang, Yi; Li, Jia; Field, Robert A; Chen, Guo-Rong

2016-06-24

Carbohydrates are important as signaling molecules and for cellular recognition events, therefore offering scope for the development of carbohydrate-mimetic diagnostics and drug candidates. As a consequence, the construction of carbohydrate-based bioactive compounds and sensors has become an active research area. While the advent of click chemistry has greatly accelerated the progress of medicinal chemistry and chemical biology, recent literature has seen an extensive use of such approaches to construct functionally diverse carbohydrate derivatives. Here we summarize some of the progress, covering the period 2010 to mid-2015, in Cu(I)-catalyzed azide-alkyne 1,3-dipolar cycloaddition CuAAC "click chemistry" of carbohydrate derivatives, in the context of potential therapeutic and diagnostic tool development. Copyright © 2016 The Authors. Published by Elsevier Ltd.. All rights reserved.

ANALYTICAL CHEMISTRY DIVISION ANNUAL PROGRESS REPORT FOR PERIOD ENDING DECEMBER 31, 1961

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

None

1962-02-01

Research and development progress is reported on analytlcal instrumentation, dlssolver-solution analyses, special research problems, reactor projects analyses, x-ray and spectrochemical analyses, mass spectrometry, optical and electron microscopy, radiochemical analyses, nuclear analyses, inorganic preparations, organic preparations, ionic analyses, infrared spectral studies, anodization of sector coils for the Analog II Cyclotron, quality control, process analyses, and the Thermal Breeder Reactor Projects Analytical Chemistry Laboratory. (M.C.G.)

Flow Chemistry on Multigram Scale: Continuous Synthesis of Boronic Acids within 1 s.

PubMed

Hafner, Andreas; Meisenbach, Mark; Sedelmeier, Joerg

2016-08-05

The benefits and limitations of a simple continuous flow setup for handling and performing of organolithium chemistry on the multigram scale is described. The developed metalation platform embodies a valuable complement to existing methodologies, as it combines the benefits of Flash Chemistry (chemical synthesis on a time scale of <1 s) with remarkable throughput (g/min) while mitigating the risk of blockages.

Calculating Potential Energy Curves with Quantum Monte Carlo

NASA Astrophysics Data System (ADS)

Powell, Andrew D.; Dawes, Richard

2014-06-01

Quantum Monte Carlo (QMC) is a computational technique that can be applied to the electronic Schrödinger equation for molecules. QMC methods such as Variational Monte Carlo (VMC) and Diffusion Monte Carlo (DMC) have demonstrated the capability of capturing large fractions of the correlation energy, thus suggesting their possible use for high-accuracy quantum chemistry calculations. QMC methods scale particularly well with respect to parallelization making them an attractive consideration in anticipation of next-generation computing architectures which will involve massive parallelization with millions of cores. Due to the statistical nature of the approach, in contrast to standard quantum chemistry methods, uncertainties (error-bars) are associated with each calculated energy. This study focuses on the cost, feasibility and practical application of calculating potential energy curves for small molecules with QMC methods. Trial wave functions were constructed with the multi-configurational self-consistent field (MCSCF) method from GAMESS-US.[1] The CASINO Monte Carlo quantum chemistry package [2] was used for all of the DMC calculations. An overview of our progress in this direction will be given. References: M. W. Schmidt et al. J. Comput. Chem. 14, 1347 (1993). R. J. Needs et al. J. Phys.: Condensed Matter 22, 023201 (2010).

Complex Protostellar Chemistry

NASA Technical Reports Server (NTRS)

Nuth, Joseph A., III; Johnson, Natasha M.

2012-01-01

Two decades ago, our understanding chemistry in protostars was simple -- matter either fell into the central star or was trapped in planetary-scale objects. Some minor chemical changes might occur as the dust and gas fell inward, but such effects were overwhelmed by the much larger-scale processes that occurred even in bodies as small as asteroids. The chemistry that did occur in the nebula was relatively easy to model because the fall from the cold molecular cloud into the growing star was a one-way trip down a well-known temperature pressure gradient; the only free variable was time. However, just over 10 years ago it was suggested that some material could be processed in the inner nebula, flow outward, and become incorporated into comets. This outward flow was confirmed when the Stardust mission returned crystalline mineral fragments from Comet Wild 2 that must have been processed close to the Sun before they were incorporated into the comet. In this week's Science Express, Ciesla and Sandford demonstrate that even the outermost regions of the solar nebula can be a chemically active environment. Their finding could have consequences for the rest of the nebula. Our understanding of the chemistry in protostellar systems has made enormous progress over the last few decades, fueled by an increased awareness of the complex dynamics of these evolving energetic nebulae. We can no longer consider just the simple local environment to explain the composition of a planet, asteroid, or comet as was done in the past, but must now consider chemical processes that might take place within the nebula as a whole as well as the probability of transport and mixing the products of such reactions throughout the system. just as we now find it impossible to explain the complex chemistry of the terrestrial atmosphere without reference to detailed transport models that interconnect highly dissimilar chemical environments, so chemical models of protostars and of the solar nebula must eventually treat these environments as tightly coupled, interactive systems. The demonstration that the chemistry on the surfaces of outward-flowing, dynamically mixing icy grain surfaces both mimics the chemistry in cold cloud cores and strikes at the central assumption of the photochemical self-shielding model for oxygen isotopes in solar system solids only adds emphasis to this conclusion.

George A. Olah, Carbocation and Hydrocarbon Chemistry

Science.gov Websites

. Final Technical Report. [HF:BF{sub 2}/H{sub 2}] , DOE Technical Report, 1980 Superacid Catalyzed Coal Conversion Chemistry. 1st and 2nd Quarterly Technical Progress Reports, September 1, 1983-March 30, 1984 , DOE Technical Report, 1984 Superacid Catalyzed Coal Conversion Chemistry. Final Technical Report

Impact of General Chemistry on Student Achievement and Progression to Subsequent Chemistry Courses: A Regression Discontinuity Analysis

ERIC Educational Resources Information Center

Shultz, Ginger V.; Gottfried, Amy C.; Winschel, Grace A.

2015-01-01

General chemistry is a gateway course that impacts the STEM trajectory of tens of thousands of students each year, and its role in the introductory curriculum as well as its pedagogical design are the center of an ongoing debate. To investigate the role of general chemistry in the curriculum, we report the results of a posthoc analysis of 10 years…

Organic nutrient chemistry and the marine microbiome

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

Repeta, Daniel J.; Boiteau, Rene M.

Vast expanses of the ocean are characterized by extraordinarily low concentrations of nutrients but nevertheless support vibrant communities of marine microbes. In aggregate, these communities drive many of the important elemental cycles that sustain life on Earth. Microbial communities are organized to maximize nutrient and energy transfer between cells, and efficiently recycle organic carbon, nitrogen, phosphorus and trace metals. Energy and nutrient transfer occurs across a broad range of spatial scales. Large-sized marine algae and bacteria support epibiont communities that are physically in contact, exchanging nutrients and energy across cell membranes, while other communities that are physically far apart, relymore » on the horizontal mixing of ocean currents or the vertical pull of gravity to transfer nutrient and energy containing organic matter. Marine organic geochemists are making rapid progress in understanding the chemistry of the marine microbiome. These advances have benefited from parallel developments in analytical chemistry, microbial isolation and culture techniques, and advances in microbial genomics, transcriptomics, and proteomics. The combination of all three approaches has proven to be quite powerful. Here we highlight two aspects of the chemistry of organic phosphorus and trace metal cycling and the marine microbiome. In each study, advances in chemical analyses, microbial culture, and microbial genomics played key roles in understanding how microbial communities interact to facilitate nutrient cycling in the open ocean.« less

Molecule by molecule, the physics and chemistry of life: SMB 2007.

PubMed

Block, Steven M; Larson, Matthew H; Greenleaf, William J; Herbert, Kristina M; Guydosh, Nicholas R; Anthony, Peter C

2007-04-01

Interdisciplinary work in the life sciences at the boundaries of biology, chemistry and physics is making enormous strides. This progress was showcased at the recent Single Molecule Biophysics conference.

Molecule by molecule, the physics and chemistry of life: SMB 2007

PubMed Central

Block, Steven M; Larson, Matthew H; Greenleaf, William J; Herbert, Kristina M; Guydosh, Nicholas R; Anthony, Peter C

2007-01-01

Interdisciplinary work in the life sciences at the boundaries of biology, chemistry and physics is making enormous strides. This progress was showcased at the recent Single Molecule Biophysics conference. PMID:17372599

Using Rasch Measurement to Validate an Instrument for Measuring the Quality of Classroom Teaching in Secondary Chemistry Lessons

ERIC Educational Resources Information Center

He, Peng; Liu, Xiufeng; Zheng, Changlong; Jia, Mengying

2016-01-01

This study intends to develop a standardized instrument for measuring classroom teaching and learning in secondary chemistry lessons. Based on previous studies and interviews with expert teachers, the progression of five quality levels was constructed hypothetically to represent the quality of chemistry lessons in Chinese secondary schools. The…

Chemistry Division annual progress report for period ending April 30, 1993

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

Poutsma, M.L.; Ferris, L.M.; Mesmer, R.E.

1993-08-01

The Chemistry Division conducts basic and applied chemical research on projects important to DOE`s missions in sciences, energy technologies, advanced materials, and waste management/environmental restoration; it also conducts complementary research for other sponsors. The research are arranged according to: coal chemistry, aqueous chemistry at high temperatures and pressures, geochemistry, chemistry of advanced inorganic materials, structure and dynamics of advanced polymeric materials, chemistry of transuranium elements and compounds, chemical and structural principles in solvent extraction, surface science related to heterogeneous catalysis, photolytic transformations of hazardous organics, DNA sequencing and mapping, and special topics.

ROC curves in clinical chemistry: uses, misuses, and possible solutions.

PubMed

Obuchowski, Nancy A; Lieber, Michael L; Wians, Frank H

2004-07-01

ROC curves have become the standard for describing and comparing the accuracy of diagnostic tests. Not surprisingly, ROC curves are used often by clinical chemists. Our aims were to observe how the accuracy of clinical laboratory diagnostic tests is assessed, compared, and reported in the literature; to identify common problems with the use of ROC curves; and to offer some possible solutions. We reviewed every original work using ROC curves and published in Clinical Chemistry in 2001 or 2002. For each article we recorded phase of the research, prospective or retrospective design, sample size, presence/absence of confidence intervals (CIs), nature of the statistical analysis, and major analysis problems. Of 58 articles, 31% were phase I (exploratory), 50% were phase II (challenge), and 19% were phase III (advanced) studies. The studies increased in sample size from phase I to III and showed a progression in the use of prospective designs. Most phase I studies were powered to assess diagnostic tests with ROC areas >/=0.70. Thirty-eight percent of studies failed to include CIs for diagnostic test accuracy or the CIs were constructed inappropriately. Thirty-three percent of studies provided insufficient analysis for comparing diagnostic tests. Other problems included dichotomization of the gold standard scale and inappropriate analysis of the equivalence of two diagnostic tests. We identify available software and make some suggestions for sample size determination, testing for equivalence in diagnostic accuracy, and alternatives to a dichotomous classification of a continuous-scale gold standard. More methodologic research is needed in areas specific to clinical chemistry.

Exploring hypothetical learning progressions for the chemistry of nitrogen and nuclear processes

NASA Astrophysics Data System (ADS)

Henry, Deborah McKern

Chemistry is a bridge that connects a number of scientific disciplines. High school students should be able to determine whether scientific information is accurate, how chemistry applies to daily life, and the mechanism by which systems operate (NRC, 2012). This research focuses on describing hypothetical learning progressions for student understanding of the chemical reactions of nitrogen and nuclear processes and examines whether there is consistency in scientific reasoning between these two distinct conceptual areas. The constant comparative method was used to analyze the written products of students including homework, formative and summative tests, laboratory notebooks, reflective journals, written presentations, and discussion board contributions via Edmodo (an online program). The ten participants were 15 and 16 year old students enrolled in a general high school chemistry course. Instruction took place over a ten week period. The learning progression levels ranged from 0 to 4 and were described as missing, novice, intermediate, proficient, and expert. The results were compared to the standards set by the NRC with a lower anchor (expectations for grade 8) and upper anchor (expectations for grade 12). The results indicate that, on average, students were able to reach an intermediate level of understanding for these concepts.

Chemophobia in the College Classroom: Extent, Sources, and Student Characteristics

NASA Astrophysics Data System (ADS)

Eddy, Roberta M.

2000-04-01

The purpose of this research was to provide an understanding of chemophobia (chemistry anxiety) at the college level by determining (i) the extent of chemophobia in the college classroom; (ii) the factors that contribute to college students' anxiety about learning chemistry and handling chemicals; and (iii) the characteristics of college students who have anxiety about learning chemistry and handling chemicals. A questionnaire containing the Derived Chemistry Anxiety Rating Scale (mean = 81.47, SD = 21.31, a = 0.94), the Revised Mathematics Anxiety Rating Scale (mean = 56.68, SD = 20.55, a = 0.98), and the Trait-Anxiety Scale (mean = 39, SD = 10, a = 0.90) was administered to 480 college students (435 nonmajors and 45 chemistry majors) taking an introductory chemistry course. Eight interviews were conducted. Quantitative data were analyzed by SPSS (p ?.05). Chemophobia was found to exist at an average level between a little bit and moderate. Highest anxiety was associated with chemistry evaluation; lowest anxiety with learning chemistry. Sources that contributed most to chemistry anxiety were, for learning, chemical equations; for evaluation, taking the final exam; and for handling chemicals, getting chemicals on hands. Women had significantly higher anxiety than men. Students with low chemistry experience had significantly higher anxiety than students with high chemistry experience. There were no significant main effects for type of major or math experience.

Final Progress Report, Renewable and Logistics Fuels for Fuel Cells at the Colorado School of Mines

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

Sullivan, Neal P.

The objective of this program is to advance the current state of technology of solid-oxide fuel cells (SOFCs) to improve performance when operating on renewable and logistics hydrocarbon fuel streams. Outcomes will include: 1.) new SOFC materials and architectures that address the technical challenges associated with carbon-deposit formation and sulfur poisoning; 2.) new integration strategies for combining fuel reformers with SOFCs; 3.) advanced modeling tools that bridge the scales of fundamental charge-transfer chemistry to system operation and control; and 4.) outreach through creation of the Distinguished Lecturer Series to promote nationwide collaboration with fuel-cell researchers and scientists.

Development of a continuous process for α-thio-β-chloroacrylamide synthesis with enhanced control of a cascade transformation

PubMed Central

Dennehy, Olga C; Cacheux, Valérie M Y; Deadman, Benjamin J; Lynch, Denis

2016-01-01

A continuous process strategy has been developed for the preparation of α-thio-β-chloroacrylamides, a class of highly versatile synthetic intermediates. Flow platforms to generate the α-chloroamide and α-thioamide precursors were successfully adopted, progressing from the previously employed batch chemistry, and in both instances afford a readily scalable methodology. The implementation of the key α-thio-β-chloroacrylamide casade as a continuous flow reaction on a multi-gram scale is described, while the tuneable nature of the cascade, facilitated by continuous processing, is highlighted by selective generation of established intermediates and byproducts. PMID:28144320

Development and Validation of Chemistry Self-Efficacy Scale for College Students

ERIC Educational Resources Information Center

Uzuntiryaki, Esen; Aydin, Yesim Capa

2009-01-01

This study described the process of developing and validating the College Chemistry Self-Efficacy Scale (CCSS) that can be used to assess college students' beliefs in their ability to perform essential tasks in chemistry. In the first phase, data collected from 363 college students provided evidence for the validity and reliability of the new…

The Impact of Guided Student-Generated Questioning on Chemistry Achievement and Self-Efficacy of Elementary Preservice Teachers

ERIC Educational Resources Information Center

Moseley, Christine; Bonner, Emily; Ibey, Marilyn

2016-01-01

This study investigated the use of Guided Student-Generated Questioning (GSGQ) as a metacognitive instructional strategy to increase chemistry achievement and self-efficacy of elementary preservice teachers. The Chemistry Self-Efficacy Scale (CSES), modified from the Biology Self-Efficacy Scale (BSES),was used to determine elementary preservice…

An Introduction to the Fundamentals of Chemistry for the Marine Engineer.

ERIC Educational Resources Information Center

Schlenker, Richard M.

This document describes an introduction course in the fundamentals of chemistry for marine engineers. The course is modularized, audio tutorial allowing the student to progress at his own rate while integrating laboratory and lecture materials. (SL)

Progress in computational toxicology.

PubMed

Ekins, Sean

2014-01-01

Computational methods have been widely applied to toxicology across pharmaceutical, consumer product and environmental fields over the past decade. Progress in computational toxicology is now reviewed. A literature review was performed on computational models for hepatotoxicity (e.g. for drug-induced liver injury (DILI)), cardiotoxicity, renal toxicity and genotoxicity. In addition various publications have been highlighted that use machine learning methods. Several computational toxicology model datasets from past publications were used to compare Bayesian and Support Vector Machine (SVM) learning methods. The increasing amounts of data for defined toxicology endpoints have enabled machine learning models that have been increasingly used for predictions. It is shown that across many different models Bayesian and SVM perform similarly based on cross validation data. Considerable progress has been made in computational toxicology in a decade in both model development and availability of larger scale or 'big data' models. The future efforts in toxicology data generation will likely provide us with hundreds of thousands of compounds that are readily accessible for machine learning models. These models will cover relevant chemistry space for pharmaceutical, consumer product and environmental applications. Copyright © 2013 Elsevier Inc. All rights reserved.

Exploring the Sources of Turkish Pre-Service Chemistry Teachers' Chemistry Self-Efficacy Beliefs

ERIC Educational Resources Information Center

Uzuntiryaki, Esen

2008-01-01

This study aimed to examine the underlying sources in developing chemistry self-efficacy beliefs of Turkish pre-service chemistry teachers. For this purpose, the College Chemistry Selfefficacy Scale (CCSS) was administered to 20 pre-service chemistry teachers. Then, phenomenological approach was employed and semi-structured interviews were…

The Relationship between Chemistry Self-Efficacy of South African First Year University Students and Their Academic Performance

ERIC Educational Resources Information Center

Ramnarain, Umesh; Ramaila, Sam

2018-01-01

This study investigated the self-efficacy of first-year Chemistry students at a South African university. The research involved a quantitative survey of 333 students using the College Chemistry Self-Efficacy Scale (CCSS) developed by Uzuntiryaki and Capa Aydin (2009). Descriptive statistics on data for the CCSS scales suggested that students have…

Effect of Food, Diet and Nutrition on Military Readiness and Preparedness of Army Personnel and Dependents in a Peacetime Environment

DTIC Science & Technology

1991-08-15

Beckman Synchron CX5 automated clinical chemistry system; b. Coulter STKS automated hematology system with five part differential; c. Perkin Elmer P1000...500,000 of Pennington center funds were used to equip this laboratory. Progress on Method Development a. General Chemistry Most routine chemistry analyses...are performed on the Beckman Synchron CX5 automated chemistry system. A description of this system is given in the Second Annual Report, pg 8 (1

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)

Plasma chemistry as a tool for green chemistry, environmental analysis and waste management.

PubMed

Mollah, M Y; Schennach, R; Patscheider, J; Promreuk, S; Cocke, D L

2000-12-15

The applications of plasma chemistry to environmental problems and to green chemistry are emerging fields that offer unique opportunities for advancement. There has been substantial progress in the application of plasmas to analytical diagnostics and to waste reduction and waste management. This review discusses the chemistry and physics necessary to a basic understanding of plasmas, something that has been missing from recent technical reviews. The current status of plasmas in environmental chemistry is summarized and emerging areas of application for plasmas are delineated. Plasmas are defined and discussed in terms of their properties that make them useful for environmental chemistry. Information is drawn from diverse fields to illustrate the potential applications of plasmas in analysis, materials modifications and hazardous waste treatments.

Green Chemistry Metrics with Special Reference to Green Analytical Chemistry.

PubMed

Tobiszewski, Marek; Marć, Mariusz; Gałuszka, Agnieszka; Namieśnik, Jacek

2015-06-12

The concept of green chemistry is widely recognized in chemical laboratories. To properly measure an environmental impact of chemical processes, dedicated assessment tools are required. This paper summarizes the current state of knowledge in the field of development of green chemistry and green analytical chemistry metrics. The diverse methods used for evaluation of the greenness of organic synthesis, such as eco-footprint, E-Factor, EATOS, and Eco-Scale are described. Both the well-established and recently developed green analytical chemistry metrics, including NEMI labeling and analytical Eco-scale, are presented. Additionally, this paper focuses on the possibility of the use of multivariate statistics in evaluation of environmental impact of analytical procedures. All the above metrics are compared and discussed in terms of their advantages and disadvantages. The current needs and future perspectives in green chemistry metrics are also discussed.

Students' perception of an integrated approach of teaching entire sequence of medicinal chemistry, pharmacology, and pharmacotherapeutics courses in PharmD curriculum.

PubMed

Islam, Mohammed A; Schweiger, Teresa A

2015-04-01

To develop an integrated approach of teaching medicinal chemistry, pharmacology, and pharmacotherapeutics and to evaluate students' perceptions of integration as they progress through the PharmD curriculum. Instructors from each discipline jointly mapped the course contents and sequenced the course delivery based on organ systems/disease states. Medicinal chemistry and pharmacology contents were integrated and aligned with respective pharmacotherapeutics contents to deliver throughout second and third year of the curriculum. In addition to classroom lectures, active learning strategies such as recitation, case studies, online-discussion boards, open book quizzes, and writing patient progress notes were incorporated to enhance student learning. Student learning was assessed by examination scores, patient progress notes, and writing assignments. The impact of course integration was evaluated by a Web-based survey. One hundred and sixty-nine students completed the survey. Students exhibited positive attitude toward the integrated approach of teaching medicinal chemistry, pharmacology, and therapeutics. The P3 and P4 students better appreciated the benefits of integration compared to P2 students (P < .05). Students perceived the course integration as an effective way of learning. This study supports course improvement and the viability of expanding the concept of integration to other courses in the curriculum. © The Author(s) 2014.

Promoting Student Development of Models and Scientific Inquiry Skills in Acid-Base Chemistry: An Important Skill Development in Preparation for AP Chemistry

ERIC Educational Resources Information Center

Hale-Hanes, Cara

2015-01-01

In this study, two groups of 11th grade chemistry students (n = 210) performed a sequence of hands-on and virtual laboratories that were progressively more inquiry-based. One-half of the students did the laboratory sequence with the addition of a teacher-led discussion connecting student data to student-generated visual representations of…

Chemistry of Bimetallic Linked Cyclopentadienyl Complexes: Progress Report, 1 December 1986 --30 November 1989

DOE R&D Accomplishments Database

Schrock, R. R.

1989-01-01

Research continued on the chemistry and preparation of bimetallic cyclopentadienyl complexes containing up to two tungsten or one tungsten and a cobalt, rhodium, or ruthenium. The general method for preparation and analysis of polyenes is also discussed. (CBS)

Engineering a Biocompatible Scaffold with Either Micrometre or Nanometre Scale Surface Topography for Promoting Protein Adsorption and Cellular Response

PubMed Central

Le, Xuan; Poinern, Gérrard Eddy Jai; Ali, Nurshahidah; Berry, Cassandra M.; Fawcett, Derek

2013-01-01

Surface topographical features on biomaterials, both at the submicrometre and nanometre scales, are known to influence the physicochemical interactions between biological processes involving proteins and cells. The nanometre-structured surface features tend to resemble the extracellular matrix, the natural environment in which cells live, communicate, and work together. It is believed that by engineering a well-defined nanometre scale surface topography, it should be possible to induce appropriate surface signals that can be used to manipulate cell function in a similar manner to the extracellular matrix. Therefore, there is a need to investigate, understand, and ultimately have the ability to produce tailor-made nanometre scale surface topographies with suitable surface chemistry to promote favourable biological interactions similar to those of the extracellular matrix. Recent advances in nanoscience and nanotechnology have produced many new nanomaterials and numerous manufacturing techniques that have the potential to significantly improve several fields such as biological sensing, cell culture technology, surgical implants, and medical devices. For these fields to progress, there is a definite need to develop a detailed understanding of the interaction between biological systems and fabricated surface structures at both the micrometre and nanometre scales. PMID:23533416

Attitude to the subject of chemistry in undergraduate nursing students at Fiji National University and Federation University, Australia.

PubMed

Brown, Stephen; Wakeling, Lara; Peck, Blake; Naiker, Mani; Hill, Dolores; Naidu, Keshni

2015-01-01

Attitude to the subject of chemistry was quantified in first-year undergraduate nursing students, at two geographically distinct universities. A purpose-designed diagnostic instrument (ASCI) was given to students at Federation University, Australia (n= 114), and at Fiji National University, Fiji (n=160). Affective and cognitive sub-scales within ASCI showed reasonable internal consistency. Cronbach's alpha for the cognitive sub-scale was 0.786 and 0.630, and 0.787 and 0.788 for affective sub-scale for the Federation University and Fiji National University students, respectively. Mean (SD) score for the cognitive sub-scale was 10.5 (5.6) and 15.2 (4.1) for students at Federation University and Fiji National University, respectively (P<0.001, t-test). Mean (SD) score for the affective sub-scale was 13.1 (5.1) and 20.7 (4.3) for students at Federation University and Fiji National University, respectively (P < 0.001, t-test). An exploratory factor analysis (n=274) confirmed a two-factor solution consistent with affective and cognitive sub-scales, each with good internal consistency. Quantifying attitude to chemistry in undergraduate nursing students using ASCI may have utility in assessing the impact of novel teaching strategies used in the education of nursing students in areas of bioscience and chemistry. However, geographically distinct populations of undergraduate nurses may show very different attitudes to chemistry.

In vitro uses of biological cryoprotectants.

PubMed Central

Lillford, Peter J; Holt, Chris B

2002-01-01

Ice can be anything from a highly destructive agent in agriculture to a useful building material. Established industries are based on the known rules of physics and chemistry which allow some control of amounts of ice or ice crystal geometry. However, organisms have much more subtle requirements to maintain their delicate internal structure if they are to survive freezing. As a result they have selected specific molecules for freezing-point depression, osmotic regulation, ice nucleation and crystal growth inhibition. All these active species may have potential commercial use once they are identified, understood and produced at economic scales. We examine the progress made so far in extending biological subtlety into commercial processes, and look for prospects for further innovation. PMID:12171658

Monthly Progress Report No. 60 for April 1948

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

Various

This report gives a short summary of each of the following programs: (1) 184-inch Cyclotron Program; (2) 60-inch Cyclotron Program; (3) Synchrotron Program; (4) Linear Accelerator Program; (5) Experimental Physics; (6) Theoretical Physics; (7) Chemistry; (8) Medical Physics; and (9) Health Physics and Chemistry.

Clinical chemistry through Clinical Chemistry: a journal timeline.

PubMed

Rej, Robert

2004-12-01

The establishment of the modern discipline of clinical chemistry was concurrent with the foundation of the journal Clinical Chemistry and that of the American Association for Clinical Chemistry in the late 1940s and early 1950s. To mark the 50th volume of this Journal, I chronicle and highlight scientific milestones, and those within the discipline, as documented in the pages of Clinical Chemistry. Amazing progress has been made in the field of laboratory diagnostics over these five decades, in many cases paralleling-as well as being bolstered by-the rapid pace in the development of computer technologies. Specific areas of laboratory medicine particularly well represented in Clinical Chemistry include lipids, endocrinology, protein markers, quality of laboratory measurements, molecular diagnostics, and general advances in methodology and instrumentation.

Development of the Next Generation of Biogeochemistry Simulations Using EMSL's NWChem Molecular Modeling Software

NASA Astrophysics Data System (ADS)

Bylaska, E. J.; Kowalski, K.; Apra, E.; Govind, N.; Valiev, M.

2017-12-01

Methods of directly simulating the behavior of complex strongly interacting atomic systems (molecular dynamics, Monte Carlo) have provided important insight into the behavior of nanoparticles, biogeochemical systems, mineral/fluid systems, nanoparticles, actinide systems and geofluids. The limitation of these methods to even wider applications is the difficulty of developing accurate potential interactions in these systems at the molecular level that capture their complex chemistry. The well-developed tools of quantum chemistry and physics have been shown to approach the accuracy required. However, despite the continuous effort being put into improving their accuracy and efficiency, these tools will be of little value to condensed matter problems without continued improvements in techniques to traverse and sample the high-dimensional phase space needed to span the ˜10^12 time scale differences between molecular simulation and chemical events. In recent years, we have made considerable progress in developing electronic structure and AIMD methods tailored to treat biochemical and geochemical problems, including very efficient implementations of many-body methods, fast exact exchange methods, electron-transfer methods, excited state methods, QM/MM, and new parallel algorithms that scale to +100,000 cores. The poster will focus on the fundamentals of these methods and the realities in terms of system size, computational requirements and simulation times that are required for their application to complex biogeochemical systems.

Recent advances in H-phosphonate chemistry. Part 1. H-phosphonate esters: synthesis and basic reactions.

PubMed

Sobkowski, Michal; Kraszewski, Adam; Stawinski, Jacek

2015-01-01

This review covers recent progress in the preparation of H-phosphonate mono- and diesters, basic studies on mechanistic and stereochemical aspects of this class of phosphorus compounds, and their fundamental chemistry in terms of transformation of P-H bonds into P-heteroatom bonds. Selected recent applications of H-phosphonate derivatives in basic organic phosphorus chemistry and in the synthesis of biologically important phosphorus compounds are also discussed.

Experimental and Theoretical Studies of Atmosphereic Inorganic Chlorine Chemistry

NASA Technical Reports Server (NTRS)

Sander, Stanley P.; Friedl, Randall R.

1993-01-01

Over the last five years substantial progress has been made in defining the realm of new chlorine chemistry in the polar stratosphere. Application of existing experimental techniques to potentially important chlorine-containing compounds has yielded quantitative kinetic and spectroscopic data as well as qualitative mechanistic insights into the relevant reactions.

Rethinking Chemistry: A Learning Progression on Chemical Thinking

ERIC Educational Resources Information Center

Sevian, Hannah; Talanquer, Vicente

2014-01-01

Dominant educational approaches in chemistry focus on the learning of somewhat isolated concepts and ideas about chemical substances and reactions. Reform efforts often seek to engage students in the generation of knowledge through the investigation of chemical phenomena, with emphasis on the development and application of models to build causal…

Student Engagement with a Science Simulation: Aspects That Matter

ERIC Educational Resources Information Center

Rodrigues, Susan; Gvozdenko, Eugene

2011-01-01

It is argued that multimedia technology affords an opportunity to better visualise complex relationships often seen in chemistry. This paper describes the influence of chemistry simulation design facets on user progress through a simulation. Three versions of an acid-base titration simulation were randomly allocated to 36 volunteers to examine…

USSR Report, Chemistry

DTIC Science & Technology

1984-01-06

Sep-Oct 83) ................................. ANALYTICAL CHEMISTRY Ionometric Determination of Copper in Organic Compounds S(S. L. Davydova, et al...Committee Reviews Progress in Fertilizer Industry (EKONOMICHESKAYA GAZETA, No 42, Oct 83) .................. 30 INORGANIC COMPOUNDS Speed of Ultrasound...Sep 83).. ........... .......... . . .. . . . . .... 39 NITROGEN COMPOUNDS Phototropy of Quaternary Ammonium Salts of N,N’-Bis- Substituted Diimides

Putting the Laboratory at the Center of Teaching Chemistry

ERIC Educational Resources Information Center

Bopegedera, A. M. R. P.

2011-01-01

This article describes an effective approach to teaching chemistry by bringing the laboratory to the center of teaching, to bring the excitement of discovery to the learning process. The lectures and laboratories are closely integrated to provide a holistic learning experience. The laboratories progress from verification to open-inquiry and…

New Insights into Perfluorinated Sulfonic-Acid Ionomers

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

Kusoglu, Ahmet; Weber, Adam Z.

In this comprehensive review, recent progress and developments on perfluorinated sulfonic-acid (PFSA) membranes have been summarized on many key topics. Although quite well investigated for decades, PFSA ionomers’ complex behavior, along with their key role in many emerging technologies, have presented significant scientific challenges but also helped create a unique cross-disciplinary research field to overcome such challenges. Research and progress on PFSAs, especially when considered with their applications, are at the forefront of bridging electrochemistry and polymer (physics), which have also opened up development of state-of-the-art in situ characterization techniques as well as multiphysics computation models. Topics reviewed stem frommore » correlating the various physical (e.g., mechanical) and transport properties with morphology and structure across time and length scales. In addition, topics of recent interest such as structure/transport correlations and modeling, composite PFSA membranes, degradation phenomena, and PFSA thin films are presented. Throughout, the impact of PFSA chemistry and side-chain is also discussed to present a broader perspective.« less

Recent progress in cellulose nanocrystals: sources and production.

PubMed

Trache, Djalal; Hussin, M Hazwan; Haafiz, M K Mohamad; Thakur, Vijay Kumar

2017-02-02

Cellulose nanocrystals, a class of fascinating bio-based nanoscale materials, have received a tremendous amount of interest both in industry and academia owing to its unique structural features and impressive physicochemical properties such as biocompatibility, biodegradability, renewability, low density, adaptable surface chemistry, optical transparency, and improved mechanical properties. This nanomaterial is a promising candidate for applications in fields such as biomedical, pharmaceuticals, electronics, barrier films, nanocomposites, membranes, supercapacitors, etc. New resources, new extraction procedures, and new treatments are currently under development to satisfy the increasing demand of manufacturing new types of cellulose nanocrystals-based materials on an industrial scale. Therefore, this review addresses the recent progress in the production methodologies of cellulose nanocrystals, covering principal cellulose resources and the main processes used for its isolation. A critical and analytical examination of the shortcomings of various approaches employed so far is made. Additionally, structural organization of cellulose and nomenclature of cellulose nanomaterials have also been discussed for beginners in this field.

The Molecular Industrial Revolution: Automated Synthesis of Small Molecules.

PubMed

Trobe, Melanie; Burke, Martin D

2018-04-09

Today we are poised for a transition from the highly customized crafting of specific molecular targets by hand to the increasingly general and automated assembly of different types of molecules with the push of a button. Creating machines that are capable of making many different types of small molecules on demand, akin to that which has been achieved on the macroscale with 3D printers, is challenging. Yet important progress is being made toward this objective with two complementary approaches: 1) Automation of customized synthesis routes to different targets by machines that enable the use of many reactions and starting materials, and 2) automation of generalized platforms that make many different targets using common coupling chemistry and building blocks. Continued progress in these directions has the potential to shift the bottleneck in molecular innovation from synthesis to imagination, and thereby help drive a new industrial revolution on the molecular scale. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

CI chondrite-like clasts in the Nilpena polymict ureilite - Implications for aqueous alteration processes in CI chondrites

NASA Technical Reports Server (NTRS)

Brearley, Adrian J.; Prinz, Martin

1992-01-01

Petrographic studies of Nilpena polymict ureilite have revealed the presence of small quantities of carbonaceous chondrite matrix clasts. Detailed electron microprobe and TEM studies show that the chemistry and fine-scale mineralogy of one of these clasts is consistent with CI carbonaceous chondrite matrix. Compared to Orgeuil, the phyllosilicate, sulfide, and oxide mineralogy suggests that the Nilpena clasts may represent a less altered type of CI matrix. It is suggested that increased oxidation and aqueous alteration of Nilpena-type materials could result in the formation of the type of mineral assemblage observed in Orgueil. Increased alteration produces progressive more Mg-rich phyllosilicates and more Fe(3+)-rich iron oxides, such as ferrihydrite. As a function of increased alteration, Ca is also progressively leached from the matrix material to form carbonate veins. The depletion of Ca in CI chondrite matrices suggests the Ivuna and Alais may be intermediate in their degree of alteration to Nilpena and Orgueil.

New Insights into Perfluorinated Sulfonic-Acid Ionomers

DOE PAGES

Kusoglu, Ahmet; Weber, Adam Z.

2017-01-23

In this comprehensive review, recent progress and developments on perfluorinated sulfonic-acid (PFSA) membranes have been summarized on many key topics. Although quite well investigated for decades, PFSA ionomers’ complex behavior, along with their key role in many emerging technologies, have presented significant scientific challenges but also helped create a unique cross-disciplinary research field to overcome such challenges. Research and progress on PFSAs, especially when considered with their applications, are at the forefront of bridging electrochemistry and polymer (physics), which have also opened up development of state-of-the-art in situ characterization techniques as well as multiphysics computation models. Topics reviewed stem frommore » correlating the various physical (e.g., mechanical) and transport properties with morphology and structure across time and length scales. In addition, topics of recent interest such as structure/transport correlations and modeling, composite PFSA membranes, degradation phenomena, and PFSA thin films are presented. Throughout, the impact of PFSA chemistry and side-chain is also discussed to present a broader perspective.« less

Zambian Pre-Service Chemistry Teachers' Views on Chemistry Education Goals and Challenges for Achieving Them in Schools

ERIC Educational Resources Information Center

Banda, Asiana; Mumba, Frackson; Chabalengula, Vivien M.

2014-01-01

This study examined Zambian preservice chemistry teachers' views on the goals of chemistry education, the importance of the goals, and challenges for achieving them in schools. The study sample was comprised of 59 pre-service chemistry teachers at the University of Zambia. Data were collected using a modified Likert-scale questionnaire that was…

Scale-dependent effects of land cover on water physico-chemistry and diatom-based metrics in a major river system, the Adour-Garonne basin (South Western France).

PubMed

Tudesque, Loïc; Tisseuil, Clément; Lek, Sovan

2014-01-01

The scale dependence of ecological phenomena remains a central issue in ecology. Particularly in aquatic ecology, the consideration of the accurate spatial scale in assessing the effects of landscape factors on stream condition is critical. In this context, our study aimed at assessing the relationships between multi-spatial scale land cover patterns and a variety of water quality and diatom metrics measured at the stream reach level. This investigation was conducted in a major European river system, the Adour-Garonne river basin, characterized by a wide range of ecological conditions. Redundancy analysis (RDA) and variance partitioning techniques were used to disentangle the different relationships between land cover, water-chemistry and diatom metrics. Our results revealed a top-down "cascade effect" indirectly linking diatom metrics to land cover patterns through water physico-chemistry, which occurred at the largest spatial scales. In general, the strength of the relationships between land cover, physico-chemistry, and diatoms was shown to increase with the spatial scale, from the local to the basin scale, emphasizing the importance of continuous processes of accumulation throughout the river gradient. Unexpectedly, we established that the influence of land cover on the diatom metric was of primary importance both at the basin and local scale, as a result of discontinuous but not necessarily antagonist processes. The most detailed spatial grain of the Corine land cover classification appeared as the most relevant spatial grain to relate land cover to water chemistry and diatoms. Our findings provide suitable information to improve the implementation of effective diatom-based monitoring programs, especially within the scope of the European Water Framework Directive. © 2013 Elsevier B.V. All rights reserved.

Building the future an atom at a time: Realizing feynman's vision

NASA Astrophysics Data System (ADS)

Madia, William J.

2006-10-01

Since Feynman’s 1959 lecture, “There’s Plenty of Room at the Bottom,” and particularly in the last 15 years, advances in instrumentation have permitted us to observe and characterize materials at atomic scale. New and even more powerful capabilities are rapidly becoming available. At the same time, our theoretical understanding and ability to model complex systems have matured to a level that enables us to begin making useful predictions in many areas, with the promise of further progress as we approach petascale computing. Progress in making and structuring nanoscale materials in commercially useful quantities is also being made, albeit more selectively. Exploiting chemistry and biochemistry to mimic nature’s accomplishments in living systems is a promising approach that is opening new possibilities. The remarkable progress of the last few years is already producing technological advances, and more can be expected as investments in nanoscience and nanotechnology increase. Just as advances in information technology during the second half of the 20th century produced dramatic technological, economic, and societal changes, so the coming nanoscale revolution will affect virtually every aspect of life in the 21st century.

Building the future an atom at a time: Realizing Feynman's vision

NASA Astrophysics Data System (ADS)

Madia, William J.

2006-10-01

Since Feynman’s 1959 lecture, “There’s Plenty of Room at the Bottom,” and particularly in the last 15 years, advances in instrumentation have permitted us to observe and characterize materials at atomic scale. New and even more powerful capabilities are rapidly becoming available. At the same time, our theoretical understanding and ability to model complex systems have matured to a level that enables us to begin making useful predictions in many areas, with the promise of further progress as we approach petascale computing. Progress in making and structuring nanoscale materials in commercially useful quantities is also being made, albeit more selectively. Exploiting chemistry and biochemistry to mimic nature’s accomplishments in living systems is a promising approach that is opening new possibilities. The remarkable progress of the last few years is already producing technological advances, and more can be expected as investments in nanoscience and nanotechnology increase. Just as advances in information technology during the second half of the 20th century produced dramatic technological, economic, and societal changes, so the coming nanoscale revolution will affect virtually every aspect of life in the 21st century.

RECENT PROGRESS IN GLYCOCHEMISTRY AND GREEN CHEMISTRY. (R826123)

EPA Science Inventory

The perspectives, information and conclusions conveyed in research project abstracts, progress reports, final reports, journal abstracts and journal publications convey the viewpoints of the principal investigator and may not represent the views and policies of ORD and EPA. Concl...

Characteristics of oxide scale formed on Cu-bearing austenitic stainless steel during early stages of high temperature oxidation

NASA Astrophysics Data System (ADS)

Swaminathan, Srinivasan; Krishna, Nanda Gopala; Kim, Dong-Ik

2015-10-01

Oxide scale evolution on Cu-bearing austenitic stainless steel 304H at 650 °C, in ambient air, for exposure times 100, 300, 500 and 1000 h, has been investigated. Surface morphology and chemistry of the oxide scale grown were examined using SEM/EDX and XPS. The oxidation kinetics was determined by measuring the weight change using an electronic balance. At the initial stage, up to 500 h of exposure time, the oxidation rate was rapid due to surface reactions governed primarily by oxygen ingress, and then, dropped to a low rate after prolonged oxidation for 1000 h. The diffusion of reactants through the initially formed oxide scale limits the oxidation rate at longer times, thus, the progress of reaction followed the parabolic kinetics. The formed oxide scale was enriched significantly with segregation and subsequent oxidation of Nb, and finely dispersed metallic Cu particles. Within the time frame of oxidation, the oxide scale was mainly composed of mixed oxides such as FeCr2O4 and MnCr2O4 along with the binary oxides of Fe, Cr and Mn. Moreover, the precipitation fraction of Cu-rich particles on the oxide scale increased markedly with increase of exposure times. The chemical heterogeneity of oxide scale suggests that the oxidation occurred in a non-selective manner.

Consequences of magma eruption dynamics: Intraflow variations in petrography and mineral chemistry within a single eruptive unit from Whitewater Canyon, Oregon

NASA Astrophysics Data System (ADS)

Ustunisik, G. K.; Nielsen, R. L.

2012-12-01

Individual lava flows are sometimes characterized by progressive changes in petrography and mineral chemistry which have been attributed to progressive magma chamber evacuation. In the case of Whitewater Canyon flow, a glacially quenched andesite unit on the NW flank of Mt. Jefferson, significant changes have been observed in phenocryst content and mineral chemistry within a transect from the early erupted components (inferred by flow morphology to be quenched against glacial ice ~10000 ybp), to the top of the 30 m thick flow unit. With the increasing distance from the quenched interface, the matrix changes from glassy to microcrystalline. The matrix material is generally similar in composition to the glassy melt inclusions rhyolitic in composition yet relatively degassed (lower Cl, S). Based on their morphology, we have identified at least 4 populations of plagioclase phenocrysts within the single flow: (1) Relatively unzoned high An cores (>An80) with oscillatory overgrowth, (2) Lower An cores (An50-60), associated with dacitic melt inclusions, (3) Cellular low An cores (An50-60) with higher An overgrowths (~An65-75), and (4) Lath shaped, sometimes oscillatory zoned moderately high An phenocrysts (An65-75) -often associated with olivine:cpx:plagioclase glomerocrysts. Melt inclusions are present in orthopyroxene and plagioclase, but only in the earliest erupted samples (within 5-10 meters of the quenched interface). This mafic component, characterized by olivine, intermediate plagioclase (An60-75), clinopyroxene, orthopyroxene, and oxides, was present at a range of scales from glomerocrysts to 10 cm+ enclaves. Amphibole and quartz are present only in samples from the interior of the flow unit. The width of reaction rims on amphibole increase as one progress upwards towards the flow interior. Our initial conclusions are this eruptive unit represents the progressive evacuation of a shallow magma chamber where the upper parts of the chamber had already been partially degassed. This is supported by the absence of amphibole phenocrysts in the first erupted, quenched samples. However, the presence of volatiles in glassy melt inclusions and phenocrysts suggests that the system had not completely degassed prior to the eruption. Also, the petrographic heterogeneity of the unit demonstrates that complete overturn and mixing did not happen at Mt. Jefferson. Therefore, eruption may have been triggered by the injection of mafic material; however, the petrographic and field evidence suggests that overturn is not required as part of that triggering event.

Student continuation in high school chemistry

NASA Astrophysics Data System (ADS)

Bowen, James Iddon

2006-12-01

This investigation originally intended to uncover teacher behaviors that encourage students to persist in AP Chemistry in a typical urban Texas high school. As the investigation progressed, however, alternative reasons were sought for the persistence of some students when it became apparent that teacher behaviors might not be a factor in the decision to select AP Chemistry at the school under observation. In response to this, "Branding", a business theory which suggests certain attractive aspects of a product are promoted as a way to improve sales, is introduced as an alternative way of thinking about persistence in chemistry. "Branding" can explain why some students continue to select chemistry in the face of disappointing teaching. It is also argued here that "Branding" can encourage more students to take chemistry in the future.

Evaluation and error apportionment of an ensemble of atmospheric chemistry transport modeling systems: multivariable temporal and spatial breakdown

EPA Science Inventory

Through the comparison of several regional-scale chemistry transport modelling systems that simulate meteorology and air quality over the European and American continents, this study aims at i) apportioning the error to the responsible processes using time-scale analysis, ii) hel...

Embedded Mathematics in Chemistry: A Case Study of Students' Attitudes and Mastery

NASA Astrophysics Data System (ADS)

Preininger, Anita M.

2017-02-01

There are many factors that shape students' attitudes toward science, technology, engineering and mathematics. This exploratory study of high school students examined the effect of enriching chemistry with math on chemistry students' attitudes toward math and careers involving math. To measure student attitudes, a survey was administered before and after the 18-week chemistry class; results from the chemistry class were compared to survey results from students in an elective science class that did not emphasize mathematics. At the end of the 18-week period, only the chemistry students exhibited more positive views toward their abilities in mathematics and careers that involve mathematics, as compared to their views at the outset of the course. To ensure that chemistry mastery was not hindered by the additional emphasis on math, and that mastery on state end-of-course examinations reflected knowledge acquired during the math-intensive chemistry class, a chemistry progress test was administered at the start and end of the term. This exploratory study suggests that emphasizing mathematical approaches in chemistry may positively influence attitudes toward math in general, as well as foster mastery of chemistry content.

STATUS AND PROGRESS IN PARTICULATE MATTER FORECASTING: INITIAL APPLICATION OF THE ETA- CMAQ FORECAST MODEL

EPA Science Inventory

This presentation reviews the status and progress in forecasting particulate matter distributions. The shortcomings in representation of particulate matter formation in current atmospheric chemistry/transport models are presented based on analyses and detailed comparisons with me...

Organic Chemistry and Biology: Chemical Biology Through the Eyes of Collaboration

PubMed Central

Hruby, Victor J.

2011-01-01

From a scientific perspective, efforts to understand biology including what constitutes health and disease has become a chemical problem. However, chemists and biologists “see” the problems of understanding biology from different perspectives, and this has retarded progress in solving the problems especially as they relate to health and disease. This suggests that close collaboration between chemists and biologists is not only necessary but essential for progress in both the biology and chemistry that will provide solutions to the global questions of biology. This perspective has directed my scientific efforts for the past 45 years, and in this overview I provide my perspective of how the applications of synthetic chemistry, structural design, and numerous other chemical principles have intersected in my collaborations with biologists to provide new tools, new science, and new insights that were only made possible and fruitful by these collaborations. PMID:20000552

Chemometrics in analytical chemistry-part I: history, experimental design and data analysis tools.

PubMed

Brereton, Richard G; Jansen, Jeroen; Lopes, João; Marini, Federico; Pomerantsev, Alexey; Rodionova, Oxana; Roger, Jean Michel; Walczak, Beata; Tauler, Romà

2017-10-01

Chemometrics has achieved major recognition and progress in the analytical chemistry field. In the first part of this tutorial, major achievements and contributions of chemometrics to some of the more important stages of the analytical process, like experimental design, sampling, and data analysis (including data pretreatment and fusion), are summarised. The tutorial is intended to give a general updated overview of the chemometrics field to further contribute to its dissemination and promotion in analytical chemistry.

Role of Protein Synthesis Initiation Factors in Dietary Soy Isoflavone-Mediated Effects on Breast Cancer Progression

DTIC Science & Technology

2013-03-01

and complemented with data from the present report (recently published in the Journal of Biological Chemistry ) (6), was that the described increase in...Biological Chemistry (6). To investigate if the increased protein expression in response to equol was due to an increase in gene expression, we... Chemistry . Volume 50, Number, 10. pp.41640-50. See Appendix 12    CONCLUSION: Results with highly metastatic cancer cell lines show that the effects of

Mapping students' ideas about chemical reactions at different educational levels

NASA Astrophysics Data System (ADS)

Yan, Fan

Understanding chemical reactions is crucial in learning chemistry at all educational levels. Nevertheless, research in science education has revealed that many students struggle to understand chemical processes. Improving teaching and learning about chemical reactions demands that we develop a clearer understanding of student reasoning in this area and of how this reasoning evolves with training in the discipline. Thus, we have carried out a qualitative study using semi-structured interviews as the main data collection tool to explore students reasoning about reaction mechanism and causality. The participants of this study included students at different levels of training in chemistry: general chemistry students (n=22), organic chemistry students (n=16), first year graduate students (n=13) and Ph.D. candidates (n=14). We identified major conceptual modes along critical dimensions of analysis, and illustrated common ways of reasoning using typical cases. Main findings indicate that although significant progress is observed in student reasoning in some areas, major conceptual difficulties seem to persist even at the more advanced educational levels. In addition, our findings suggest that students struggle to integrate important concepts when thinking about mechanism and causality in chemical reactions. The results of our study are relevant to chemistry educators interested in learning progressions, assessment, and conceptual development.

Reaction Scale and Green Chemistry: Microscale or Macroscale, Which is Greener?

ERIC Educational Resources Information Center

Duarte, Rita C. C.; Ribeiro, M. Gabriela T. C.; Machado, Adelio A. S. C.

2017-01-01

The different ways microscale and green chemistry allow reducing the deleterious impacts of chemistry on human health and the environment are discussed in terms of their different basic paradigms: green chemistry follows the ecologic paradigm and microscale the risk paradigm. A study of the synthesis of 1-bromobutane at macro- ? microscale (109.3…

A priori and a posteriori analyses of the flamelet/progress variable approach for supersonic combustion

NASA Astrophysics Data System (ADS)

Saghafian, Amirreza; Pitsch, Heinz

2012-11-01

A compressible flamelet/progress variable approach (CFPV) has been devised for high-speed flows. Temperature is computed from the transported total energy and tabulated species mass fractions and the source term of the progress variable is rescaled with pressure and temperature. The combustion is thus modeled by three additional scalar equations and a chemistry table that is computed in a pre-processing step. Three-dimensional direct numerical simulation (DNS) databases of reacting supersonic turbulent mixing layer with detailed chemistry are analyzed to assess the underlying assumptions of CFPV. Large eddy simulations (LES) of the same configuration using the CFPV method have been performed and compared with the DNS results. The LES computations are based on the presumed subgrid PDFs of mixture fraction and progress variable, beta function and delta function respectively, which are assessed using DNS databases. The flamelet equation budget is also computed to verify the validity of CFPV method for high-speed flows.

[The recent research progress of chemistry of marine natural products].

PubMed

Shi, Qing-wen; Li, Li-geng; Wang, Yu-fang; Huo, Chang-hong; Zhang, Man-li

2010-10-01

Ocean is a unique and excellent resource that provides a diverse array of intriguing natural products. Marine natural products have demonstrated significant and extremely potent biological activities and have captured the attention of natural products chemists in the past few decades. It is increasingly recognized that a wealth of fascinating natural products and novel chemical entities will play a dominant role in the discovery of useful leads for the development of pharmaceutical agents and provide useful probes to lead to breakthroughs in a variety of life-science fields. This article focused on the research progress of chemistry of marine natural products in recent five years.

Contribution of radiation chemistry to the study of metal clusters.

PubMed

Belloni, J

1998-11-01

Radiation chemistry dates from the discovery of radioactivity one century ago by H. Becquerel and P. and M. Curie. The complex phenomena induced by ionizing radiation have been explained progressively. At present, the methodology of radiation chemistry, particularly in the pulsed mode, provides a powerful means to study not only the early processes after the energy absorption, but more generally a broad diversity of chemical and biochemical reaction mechanisms. Among them, the new area of metal cluster chemistry illustrates how radiation chemistry contributed to this field in suggesting fruitful original concepts, in guiding and controlling specific syntheses, and in the detailed elaboration of the mechanisms of complex and long-unsolved processes, such as the dynamics of nucleation, electron transfer catalysis and photographic development.

Progress Toward Affordable High Fidelity Combustion Simulations Using Filtered Density Functions for Hypersonic Flows in Complex Geometries

NASA Technical Reports Server (NTRS)

Drozda, Tomasz G.; Quinlan, Jesse R.; Pisciuneri, Patrick H.; Yilmaz, S. Levent

2012-01-01

Significant progress has been made in the development of subgrid scale (SGS) closures based on a filtered density function (FDF) for large eddy simulations (LES) of turbulent reacting flows. The FDF is the counterpart of the probability density function (PDF) method, which has proven effective in Reynolds averaged simulations (RAS). However, while systematic progress is being made advancing the FDF models for relatively simple flows and lab-scale flames, the application of these methods in complex geometries and high speed, wall-bounded flows with shocks remains a challenge. The key difficulties are the significant computational cost associated with solving the FDF transport equation and numerically stiff finite rate chemistry. For LES/FDF methods to make a more significant impact in practical applications a pragmatic approach must be taken that significantly reduces the computational cost while maintaining high modeling fidelity. An example of one such ongoing effort is at the NASA Langley Research Center, where the first generation FDF models, namely the scalar filtered mass density function (SFMDF) are being implemented into VULCAN, a production-quality RAS and LES solver widely used for design of high speed propulsion flowpaths. This effort leverages internal and external collaborations to reduce the overall computational cost of high fidelity simulations in VULCAN by: implementing high order methods that allow reduction in the total number of computational cells without loss in accuracy; implementing first generation of high fidelity scalar PDF/FDF models applicable to high-speed compressible flows; coupling RAS/PDF and LES/FDF into a hybrid framework to efficiently and accurately model the effects of combustion in the vicinity of the walls; developing efficient Lagrangian particle tracking algorithms to support robust solutions of the FDF equations for high speed flows; and utilizing finite rate chemistry parametrization, such as flamelet models, to reduce the number of transported reactive species and remove numerical stiffness. This paper briefly introduces the SFMDF model (highlighting key benefits and challenges), and discusses particle tracking for flows with shocks, the hybrid coupled RAS/PDF and LES/FDF model, flamelet generated manifolds (FGM) model, and the Irregularly Portioned Lagrangian Monte Carlo Finite Difference (IPLMCFD) methodology for scalable simulation of high-speed reacting compressible flows.

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…

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…

Measuring restoration progress using pore- and surface-water chemistry across a chronosequence of formerly afforested blanket bogs.

PubMed

Gaffney, Paul P J; Hancock, Mark H; Taggart, Mark A; Andersen, Roxane

2018-08-01

During the restoration of degraded bogs and other peatlands, both habitat and functional recovery can be closely linked with nutrient cycling, which is reflected in pore- and surface-water chemistry. Several peatland restoration studies have shown that the time required for recovery of target conditions is slow (>10 years); for heavily-impacted, drained and afforested peatlands of northern Scotland, recovery time is unknown. We monitored pore- and surface-water chemistry across a chronosequence of formerly drained, afforested bog restoration sites spanning 0-17 years, using a space-for-time substitution, and compared them with open blanket bog control sites. Our aims were to measure rate of recovery towards bog conditions and to identify the best suite of water chemistry variables to indicate recovery. Our results show progress in recovery towards bog conditions over a 0-17 year period post-restoration. Elements scavenged by trees (Mg, Na, S) completely recovered within that period. Many water chemistry variables were affected by the restoration process itself, but recovered within 11 years, except ammonium (NH 4 + ), Zn and dissolved organic carbon (DOC) which remained elevated (when compared to control bogs) 17 years post restoration. Other variables did not completely recover (water table depth (WTD), pH), exhibiting what we term "legacy" effects of drainage and afforestation. Excess N and a lowered WTD are likely to slow the recovery of bog vegetation including key bog plants such as Sphagnum mosses. Over 17 years, we measured near-complete recovery in the chemistry of surface-water and deep pore-water but limited progress in shallow pore-water. Our results suggest that at least >17 years are required for complete recovery of water chemistry to bog conditions. However, we expect that newer restoration methods including conifer harvesting (stem plus brash) and the blocking of plough furrows (to increase the WTD) are likely to accelerate the restoration process (albeit at greater cost); this should be evaluated in future studies. We conclude that monitoring pore- and surface-water chemistry is useful in terms of indicating recovery towards bog conditions and we recommend monitoring WTD, pH, conductivity, Ca, NH 4 + , phosphate (PO 4 3- ), K, DOC, Al and Zn as key variables. Copyright © 2018 Elsevier Ltd. All rights reserved.

Usefulness of Analytical Research: Rethinking Analytical R&D&T Strategies.

PubMed

Valcárcel, Miguel

2017-11-07

This Perspective is intended to help foster true innovation in Research & Development & Transfer (R&D&T) in Analytical Chemistry in the form of advances that are primarily useful for analytical purposes rather than solely for publishing. Devising effective means to strengthen the crucial contribution of Analytical Chemistry to progress in Chemistry, Science & Technology, and Society requires carefully examining the present status of our discipline and also identifying internal and external driving forces with a potential adverse impact on its development. The diagnostic process should be followed by administration of an effective therapy and supported by adoption of a theragnostic strategy if Analytical Chemistry is to enjoy a better future.

Teaching Chemistry in a Spiral Progression Approach: Lessons from Science Teachers in the Philippines

ERIC Educational Resources Information Center

Orbe, Joymie R.; Espinosa, Allen A.; Datukan, Janir T.

2018-01-01

As the Philippines moves towards implementing the K-12 curriculum, there has been a mismatch in teacher preparation in science. The present teacher education curriculum prepares science teachers to specialise in a specific field (e.g. integrated science, biology, chemistry, and physics). However, in the K-12 curriculum, they are required to teach…

Eppur Si Muove! The 2013 Nobel Prize in Chemistry

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

Smith, Jeremy C.; Roux, Benoit

2013-12-03

The 2013 Nobel Prize in Chemistry has been awarded to Martin Karplus, Michael Levitt, and Arieh Warshel for their work on developing computational methods to study complex chemical systems. Hence, their work has led to mechanistic critical insights into chemical systems both large and small and has enabled progress in a number of different fields, including structural biology.

Significant steps in the evolution of analytical chemistry--is the today's analytical chemistry only chemistry?

PubMed

Karayannis, Miltiades I; Efstathiou, Constantinos E

2012-12-15

In this review the history of chemistry and specifically the history and the significant steps of the evolution of analytical chemistry are presented. In chronological time spans, covering the ancient world, the middle ages, the period of the 19th century, and the three evolutional periods, from the verge of the 19th century to contemporary times, it is given information for the progress of chemistry and analytical chemistry. During this period, analytical chemistry moved gradually from its pure empirical nature to more rational scientific activities, transforming itself to an autonomous branch of chemistry and a separate discipline. It is also shown that analytical chemistry moved gradually from the status of exclusive serving the chemical science, towards serving, the environment, health, law, almost all areas of science and technology, and the overall society. Some recommendations are also directed to analytical chemistry educators concerning the indispensable nature of knowledge of classical analytical chemistry and the associated laboratory exercises and to analysts, in general, why it is important to use the chemical knowledge to make measurements on problems of everyday life. Copyright © 2012 Elsevier B.V. All rights reserved.

Open Data, Open Source and Open Standards in chemistry: The Blue Obelisk five years on

PubMed Central

2011-01-01

Background The Blue Obelisk movement was established in 2005 as a response to the lack of Open Data, Open Standards and Open Source (ODOSOS) in chemistry. It aims to make it easier to carry out chemistry research by promoting interoperability between chemistry software, encouraging cooperation between Open Source developers, and developing community resources and Open Standards. Results This contribution looks back on the work carried out by the Blue Obelisk in the past 5 years and surveys progress and remaining challenges in the areas of Open Data, Open Standards, and Open Source in chemistry. Conclusions We show that the Blue Obelisk has been very successful in bringing together researchers and developers with common interests in ODOSOS, leading to development of many useful resources freely available to the chemistry community. PMID:21999342

Biosynthetic inorganic chemistry.

PubMed

Lu, Yi

2006-08-25

Inorganic chemistry and biology can benefit greatly from each other. Although synthetic and physical inorganic chemistry have been greatly successful in clarifying the role of metal ions in biological systems, the time may now be right to utilize biological systems to advance coordination chemistry. One such example is the use of small, stable, easy-to-make, and well-characterized proteins as ligands to synthesize novel inorganic compounds. This biosynthetic inorganic chemistry is possible thanks to a number of developments in biology. This review summarizes the progress in the synthesis of close models of complex metalloproteins, followed by a description of recent advances in using the approach for making novel compounds that are unprecedented in either inorganic chemistry or biology. The focus is mainly on synthetic "tricks" learned from biology, as well as novel structures and insights obtained. The advantages and disadvantages of this biosynthetic approach are discussed.

Computational Modeling as a Design Tool in Microelectronics Manufacturing

NASA Technical Reports Server (NTRS)

Meyyappan, Meyya; Arnold, James O. (Technical Monitor)

1997-01-01

Plans to introduce pilot lines or fabs for 300 mm processing are in progress. The IC technology is simultaneously moving towards 0.25/0.18 micron. The convergence of these two trends places unprecedented stringent demands on processes and equipments. More than ever, computational modeling is called upon to play a complementary role in equipment and process design. The pace in hardware/process development needs a matching pace in software development: an aggressive move towards developing "virtual reactors" is desirable and essential to reduce design cycle and costs. This goal has three elements: reactor scale model, feature level model, and database of physical/chemical properties. With these elements coupled, the complete model should function as a design aid in a CAD environment. This talk would aim at the description of various elements. At the reactor level, continuum, DSMC(or particle) and hybrid models will be discussed and compared using examples of plasma and thermal process simulations. In microtopography evolution, approaches such as level set methods compete with conventional geometric models. Regardless of the approach, the reliance on empricism is to be eliminated through coupling to reactor model and computational surface science. This coupling poses challenging issues of orders of magnitude variation in length and time scales. Finally, database development has fallen behind; current situation is rapidly aggravated by the ever newer chemistries emerging to meet process metrics. The virtual reactor would be a useless concept without an accompanying reliable database that consists of: thermal reaction pathways and rate constants, electron-molecule cross sections, thermochemical properties, transport properties, and finally, surface data on the interaction of radicals, atoms and ions with various surfaces. Large scale computational chemistry efforts are critical as experiments alone cannot meet database needs due to the difficulties associated with such controlled experiments and costs.

Operando x-ray photoelectron emission microscopy for studying forward and reverse biased silicon p-n junctions.

PubMed

Barrett, N; Gottlob, D M; Mathieu, C; Lubin, C; Passicousset, J; Renault, O; Martinez, E

2016-05-01

Significant progress in the understanding of surfaces and interfaces of materials for new technologies requires operando studies, i.e., measurement of chemical, electronic, and magnetic properties under external stimulus (such as mechanical strain, optical illumination, or electric fields) applied in situ in order to approach real operating conditions. Electron microscopy attracts much interest, thanks to its ability to determine semiconductor doping at various scales in devices. Spectroscopic photoelectron emission microscopy (PEEM) is particularly powerful since it combines high spatial and energy resolution, allowing a comprehensive analysis of local work function, chemistry, and electronic structure using secondary, core level, and valence band electrons, respectively. Here we present the first operando spectroscopic PEEM study of a planar Si p-n junction under forward and reverse bias. The method can be used to characterize a vast range of materials at near device scales such as resistive oxides, conducting bridge memories and domain wall arrays in ferroelectrics photovoltaic devices.

Synthesis of 5-(hydroxymethyl)furfural in ionic liquids: paving the way to renewable chemicals.

PubMed

Ståhlberg, Tim; Fu, Wenjing; Woodley, John M; Riisager, Anders

2011-04-18

The synthesis of 5-(hydroxymethyl)furfural (HMF) in ionic liquids is a field that has grown rapidly in recent years. Unique dissolving properties for crude biomass in combination with a high selectivity for HMF formation from hexose sugars make ionic liquids attractive reaction media for the production of chemicals from renewable resources. A wide range of new catalytic systems that are unique for the transformation of glucose and fructose to HMF in ionic liquids has been found. However, literature examples of scale-up and process development are still scarce, and future research needs to complement the new chemistry with studies on larger scales in order to find economically and environmentally feasible processes for HMF production in ionic liquids. This Minireview surveys important progress made in catalyst development for the synthesis of HMF in ionic liquids, and proposes future research directions in process technology. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Theoretical Characterization of Visual Signatures and Calculation of Approximate Global Harmonic Frequency Scaling Factors

NASA Astrophysics Data System (ADS)

Kashinski, D. O.; Nelson, R. G.; Chase, G. M.; di Nallo, O. E.; Byrd, E. F. C.

2016-05-01

We are investigating the accuracy of theoretical models used to predict the visible, ultraviolet, and infrared spectra, as well as other properties, of product materials ejected from the muzzle of currently fielded systems. Recent advances in solid propellants has made the management of muzzle signature (flash) a principle issue in weapons development across the calibers. A priori prediction of the electromagnetic spectra of formulations will allow researchers to tailor blends that yield desired signatures and determine spectrographic detection ranges. Quantum chemistry methods at various levels of sophistication have been employed to optimize molecular geometries, compute unscaled harmonic frequencies, and determine the optical spectra of specific gas-phase species. Electronic excitations are being computed using Time Dependent Density Functional Theory (TD-DFT). Calculation of approximate global harmonic frequency scaling factors for specific DFT functionals is also in progress. A full statistical analysis and reliability assessment of computational results is currently underway. Work supported by the ARL, DoD-HPCMP, and USMA.

Evaluating Student Motivation in Organic Chemistry Courses: Moving from a Lecture-Based to a Flipped Approach with Peer-Led Team Learning

ERIC Educational Resources Information Center

Liu, Yujuan; Raker, Jeffrey R.; Lewis, Jennifer E.

2018-01-01

Academic Motivation Scale-Chemistry (AMS-Chemistry), an instrument based on the self-determination theory, was used to evaluate students' motivation in two organic chemistry courses, where one course was primarily lecture-based and the other implemented flipped classroom and peer-led team learning (Flip-PLTL) pedagogies. Descriptive statistics…

The Development of Multiple-Choice Items Consistent with the AP Chemistry Curriculum Framework to More Accurately Assess Deeper Understanding

ERIC Educational Resources Information Center

Domyancich, John M.

2014-01-01

Multiple-choice questions are an important part of large-scale summative assessments, such as the advanced placement (AP) chemistry exam. However, past AP chemistry exam items often lacked the ability to test conceptual understanding and higher-order cognitive skills. The redesigned AP chemistry exam shows a distinctive shift in item types toward…

Evolution of the pore structure during the early stages of the alkali-activation reaction: An in situ small-angle neutron scattering investigation

DOE PAGES

White, Claire E.; Olds, Daniel P.; Hartl, Monika; ...

2017-02-01

The long-term durability of cement-based materials is influenced by the pore structure and associated permeability at the sub-micrometre length scale. With the emergence of new types of sustainable cements in recent decades, there is a pressing need to be able to predict the durability of these new materials, and therefore nondestructive experimental techniques capable of characterizing the evolution of the pore structure are increasingly crucial for investigating cement durability. Here, small-angle neutron scattering is used to analyze the evolution of the pore structure in alkali-activated materials over the initial 24 h of reaction in order to assess the characteristic poremore » sizes that emerge during these short time scales. By using a unified fitting approach for data modeling, information on the pore size and surface roughness is obtained for a variety of precursor chemistries and morphologies (metakaolin- and slag-based pastes). Furthermore, the impact of activator chemistry is elucidatedviathe analysis of pastes synthesized using hydroxide- and silicate-based activators. It is found that the main aspect influencing the size of pores that are accessible using small-angle neutron scattering analysis (approximately 10–500 Å in diameter) is the availability of free silica in the activating solution, which leads to a more refined pore structure with smaller average pore size. Furthermore, as the reaction progresses the gel pores visible using this scattering technique are seen to increase in size.« less

The Panchromatic Comparative Exoplanetary Treasury Program

NASA Astrophysics Data System (ADS)

Sing, David

2016-10-01

HST has played the definitive role in the characterization of exoplanets and from the first planets available, we have learned that their atmospheres are incredibly diverse. The large number of transiting planets now available has prompted a new era of atmospheric studies, where wide scale comparative planetology is now possible. The atmospheric chemistry of cloud/haze formation and atmospheric mass-loss are a major outstanding issues in the field of exoplanets, and we seek to make progress gaining insight into their underlying physical process through comparative studies. Here we propose to use Hubble's full spectroscopic capabilities to produce the first large-scale, simultaneous UVOIR comparative study of exoplanets. With full wavelength coverage, an entire planet's atmosphere can be probed simultaneously and with sufficient numbers of planets, we can statistically compare their features with physical parameters for the first time. This panchromatic program will build a lasting HST legacy, providing the UV and blue-optical spectra unavailable to JWST. From these observations, chemistry over a wide range of physical environments will be probed, from the hottest condensates to much cooler planets where photochemical hazes could be present. Constraints on aerosol size and composition will help unlock our understanding of clouds and how they are suspended at such high altitudes. Notably, there have been no large transiting UV HST programs, and this panchromatic program will provide a fundamental legacy contribution to atmospheric escape of small exoplanets, where the mass loss can be significant and have a major impact on the evolution of the planet itself.

Increasing character value and conservation behavior through integrated ethnoscience chemistry in chemistry learning: A Case Study in The Department of Science Universitas Negeri Semarang.

NASA Astrophysics Data System (ADS)

Sudarmin; Sumarni, Woro

2018-04-01

The purpose of this study was to obtain a factual picture of the improvement of students' conservation character and conservation behavior through the application integrated ethnoscience chemistry learning. This research was a case study on students majoring in the Department Of Science Mathematics and Natural Science Faculty Universitas Negeri Semarang. The subjects of the study were 30 students attending ethnoscience course in one of the teacher education institutions in the even semester of the academic year of 2016/2017. The subjects were given chemistry learning integrated into ethnoscience for eight weeks. The technique of data collection was done by using attitude scale arranged based on Likert scale. The data were analyzed by using qualitative descriptive. The results showed that the integrated ethnoscience chemistry learning contributed positively to the improvement of the character value and conservation behavior

University of Illinois at Urbana-Champaign, Materials Research Laboratory progress report for FY 1992

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

Not Available

1992-07-01

This interdisciplinary laboratory in the College of Engineering support research in areas of condensed matter physics, solid state chemistry, and materials science. These research programs are developed with the assistance of faculty, students, and research associates in the departments of Physics, Materials Science and Engineering, chemistry, Chemical Engineering, Electrical Engineering, Mechanical Engineering, and Nuclear Engineering.

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.

Software Integration in Multi-scale Simulations: the PUPIL System

NASA Astrophysics Data System (ADS)

Torras, J.; Deumens, E.; Trickey, S. B.

2006-10-01

The state of the art for computational tools in both computational chemistry and computational materials physics includes many algorithms and functionalities which are implemented again and again. Several projects aim to reduce, eliminate, or avoid this problem. Most such efforts seem to be focused within a particular specialty, either quantum chemistry or materials physics. Multi-scale simulations, by their very nature however, cannot respect that specialization. In simulation of fracture, for example, the energy gradients that drive the molecular dynamics (MD) come from a quantum mechanical treatment that most often derives from quantum chemistry. That “QM” region is linked to a surrounding “CM” region in which potentials yield the forces. The approach therefore requires the integration or at least inter-operation of quantum chemistry and materials physics algorithms. The same problem occurs in “QM/MM” simulations in computational biology. The challenge grows if pattern recognition or other analysis codes of some kind must be used as well. The most common mode of inter-operation is user intervention: codes are modified as needed and data files are managed “by hand” by the user (interactively and via shell scripts). User intervention is however inefficient by nature, difficult to transfer to the community, and prone to error. Some progress (e.g Sethna’s work at Cornell [C.R. Myers et al., Mat. Res. Soc. Symp. Proc., 538(1999) 509, C.-S. Chen et al., Poster presented at the Material Research Society Meeting (2000)]) has been made on using Python scripts to achieve a more efficient level of interoperation. In this communication we present an alternative approach to merging current working packages without the necessity of major recoding and with only a relatively light wrapper interface. The scheme supports communication among the different components required for a given multi-scale calculation and access to the functionalities of those components for the potential user. A general main program allows the management of every package with a special communication protocol between their interfaces following the directives introduced by the user which are stored in an XML structured file. The initial prototype of the PUPIL (Program for User Packages Interfacing and Linking) system has been done using Java as a fast, easy prototyping object oriented (OO) language. In order to test it, we have applied this prototype to a previously studied problem, the fracture of a silica nanorod. We did so joining two different packages to do a QM/MD calculation. The results show the potential for this software system to do different kind of simulations and its simplicity of maintenance.

Annual Research Briefs

NASA Technical Reports Server (NTRS)

Spinks, Debra (Compiler)

1997-01-01

This report contains the 1997 annual progress reports of the research fellows and students supported by the Center for Turbulence Research (CTR). Titles include: Invariant modeling in large-eddy simulation of turbulence; Validation of large-eddy simulation in a plain asymmetric diffuser; Progress in large-eddy simulation of trailing-edge turbulence and aeronautics; Resolution requirements in large-eddy simulations of shear flows; A general theory of discrete filtering for LES in complex geometry; On the use of discrete filters for large eddy simulation; Wall models in large eddy simulation of separated flow; Perspectives for ensemble average LES; Anisotropic grid-based formulas for subgrid-scale models; Some modeling requirements for wall models in large eddy simulation; Numerical simulation of 3D turbulent boundary layers using the V2F model; Accurate modeling of impinging jet heat transfer; Application of turbulence models to high-lift airfoils; Advances in structure-based turbulence modeling; Incorporating realistic chemistry into direct numerical simulations of turbulent non-premixed combustion; Effects of small-scale structure on turbulent mixing; Turbulent premixed combustion in the laminar flamelet and the thin reaction zone regime; Large eddy simulation of combustion instabilities in turbulent premixed burners; On the generation of vorticity at a free-surface; Active control of turbulent channel flow; A generalized framework for robust control in fluid mechanics; Combined immersed-boundary/B-spline methods for simulations of flow in complex geometries; and DNS of shock boundary-layer interaction - preliminary results for compression ramp flow.

Learning Each Other's Ropes: Negotiating Interdisciplinary Authenticity

PubMed Central

Redish, Edward F.; Cooke, Todd J.

2013-01-01

A common feature of the recent calls for reform of the undergraduate biology curriculum has been for better coordination between biology and the courses from the allied disciplines of mathematics, chemistry, and physics. Physics has lagged behind math and chemistry in creating new, biologically oriented curricula, although much activity is now taking place, and significant progress is being made. In this essay, we consider a case study: a multiyear conversation between a physicist interested in adapting his physics course for biologists (E.F.R.) and a biologist interested in including more physics in his biology course (T.J.C.). These extended discussions have led us both to a deeper understanding of each other's discipline and to significant changes in the way we each think about and present our classes. We discuss two examples in detail: the creation of a physics problem on fluid flow for a biology class and the creation of a biologically authentic physics problem on scaling and dimensional analysis. In each case, we see differences in how the two disciplines frame and see value in the tasks. We conclude with some generalizations about how biology and physics look at the world differently that help us navigate the minefield of counterproductive stereotypical responses. PMID:23737626

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

White, Mark D.; McPherson, Brian J.; Grigg, Reid B.

Numerical simulation is an invaluable analytical tool for scientists and engineers in making predictions about of the fate of carbon dioxide injected into deep geologic formations for long-term storage. Current numerical simulators for assessing storage in deep saline formations have capabilities for modeling strongly coupled processes involving multifluid flow, heat transfer, chemistry, and rock mechanics in geologic media. Except for moderate pressure conditions, numerical simulators for deep saline formations only require the tracking of two immiscible phases and a limited number of phase components, beyond those comprising the geochemical reactive system. The requirements for numerically simulating the utilization and storagemore » of carbon dioxide in partially depleted petroleum reservoirs are more numerous than those for deep saline formations. The minimum number of immiscible phases increases to three, the number of phase components may easily increase fourfold, and the coupled processes of heat transfer, geochemistry, and geomechanics remain. Public and scientific confidence in the ability of numerical simulators used for carbon dioxide sequestration in deep saline formations has advanced via a natural progression of the simulators being proven against benchmark problems, code comparisons, laboratory-scale experiments, pilot-scale injections, and commercial-scale injections. This paper describes a new numerical simulator for the scientific investigation of carbon dioxide utilization and storage in partially depleted petroleum reservoirs, with an emphasis on its unique features for scientific investigations; and documents the numerical simulation of the utilization of carbon dioxide for enhanced oil recovery in the western section of the Farnsworth Unit and represents an early stage in the progression of numerical simulators for carbon utilization and storage in depleted oil reservoirs.« less

Water chemistry: fifty years of change and progress.

PubMed

Brezonik, Patrick L; Arnold, William A

2012-06-05

Water chemistry evolved from early foundations in several related disciplines. Although it is difficult to associate a precise date to its founding, several events support the argument that the field as we know it today developed in the mid-20th century--at the dawn of the "environmental era"--that is, ∼1960. The field in its modern incarnation thus is about 50 years old. In celebration of this half-centenary, we examine here the origins of water chemistry, how the field has changed over the past 50 years, and the principal driving forces for change, focusing on both the "practice" of water chemistry and ways that teaching the subject has evolved.

[Commentary on the Nobel Prize that has been granted in Medicine-Physiology, Chemistry and Physics to noteable investigators].

PubMed

Zárate, Arturo; Apolinar, Leticia Manuel; Saucedo, Renata; Basurto, Lourdes

2015-01-01

The Nobel Prize was established by Alfred Nobel in 1901 to award people who have made outstanding achievements in physics, chemistry and medicine. So far, from 852 laureates, 45 have been female. Marie Curie was the first woman to receive the Nobel Prize in 1903 for physics and eight years later also for chemistry It is remarkable that her daughter Irene and her husband also received the Nobel Prize for chemistry in 1935. Other two married couples, Cori and Moser, have also been awarded the Nobel Prize. The present commentary attempts to show the female participation in the progress of scientific activities.

Degradation of Environmental Contaminants with Water-Soluble Cobalt Catalysts: An Integrative Inorganic Chemistry Investigation

ERIC Educational Resources Information Center

Evans, Alexandra L.; Messersmith, Reid E.; Green, David B.; Fritsch, Joseph M.

2011-01-01

We present an integrative laboratory investigation incorporating skills from inorganic chemistry, analytical instrumentation, and physical chemistry applied to a laboratory-scale model of the environmental problem of chlorinated ethylenes in groundwater. Perchloroethylene (C[subscript 2]Cl[subscript 4], PCE) a common dry cleaning solvent,…

Multi-walled carbon nanotubes and metallic nanoparticles and their application in biomedicine.

PubMed

Rojas-Chapana, Jose A; Giersig, Michael

2006-02-01

Interdisciplinary research has become a matter of paramount importance for novel applications of nanomaterials in biology and medicine. As such, many disciplines-physics, chemistry, microbiology, cell biology, and material science-all contribute to the design, synthesis and fabrication of functional and biocompatible devices at the nanometer scale. Since the most areas of cell biology and biomedicine deal with functional entities such as DNA and proteins, mimicry of these structures and function in the nanosize range offers exciting opportunities for the development of biosensors, biochips, and bioplatforms. In this report we highlight the potential benefits and challenges that arise in the manufacture of biocompatible nanoparticles and nano-networks that can be coupled with biological objects. Among the challenges facing us are those concerned with making the necessary advances in enabling affordability, innovation, and quality of manufactured nanodevices for rapid progress in the emerging field of bio-nanotechnology. The convergence of nanotechnology and biomedicine makes nanoscale research highly promising for new discoveries that can cost-effectively accelerate progress in moving from basic research to practical prototypes and products.

Perception of the Relevance of Organic Chemistry in a German Pharmacy Students’ Course

PubMed Central

Wehle, Sarah

2016-01-01

Objective. To investigate German pharmacy students’ attitudes toward the relevance of organic chemistry training in Julius Maximilian University (JMU) of Würzburg with regard to subsequent courses in the curricula and in later prospective career options. Methods. Surveys were conducted in the second-year organic chemistry course (50 participants) as well as during the third-year and fourth-year lecture cycle on medicinal and pharmaceutical chemistry (66 participants) in 2014. Results. Students’ attitudes were surprisingly consistent throughout the progress of the degree course. Students considered organic chemistry very relevant to the pharmacy study program (95% junior and 97% senior students), and of importance for their future pharmacy program (88% junior and 94% senior students). With regard to prospective career options, the perceived relevance was considerably lower and attitudes were less homogenous. Conclusions. German pharmacy students at JMU Würzburg consider organic chemistry of high relevance for medicinal chemistry and other courses in JMU’s pharmacy program. PMID:27170811

Perception of the Relevance of Organic Chemistry in a German Pharmacy Students' Course.

PubMed

Wehle, Sarah; Decker, Michael

2016-04-25

Objective. To investigate German pharmacy students' attitudes toward the relevance of organic chemistry training in Julius Maximilian University (JMU) of Würzburg with regard to subsequent courses in the curricula and in later prospective career options. Methods. Surveys were conducted in the second-year organic chemistry course (50 participants) as well as during the third-year and fourth-year lecture cycle on medicinal and pharmaceutical chemistry (66 participants) in 2014. Results. Students' attitudes were surprisingly consistent throughout the progress of the degree course. Students considered organic chemistry very relevant to the pharmacy study program (95% junior and 97% senior students), and of importance for their future pharmacy program (88% junior and 94% senior students). With regard to prospective career options, the perceived relevance was considerably lower and attitudes were less homogenous. Conclusions. German pharmacy students at JMU Würzburg consider organic chemistry of high relevance for medicinal chemistry and other courses in JMU's pharmacy program.

High school chemistry students' learning of the elements, structure, and periodicity of the periodic table: Contributions of inquiry-based activities and exemplary graphics

NASA Astrophysics Data System (ADS)

Roddy, Knight Phares, Jr.

The main research question of this study was: How do selected high school chemistry students' understandings of the elements, structure, and periodicity of the Periodic Table change as they participate in a unit study consisting of inquiry-based activities emphasizing construction of innovative science graphics? The research question was answered using a multiple case study/mixed model design which employed elements of both qualitative and quantitative methodologies during data collection and analyses. The unit study was conducted over a six-week period with 11th -grade students enrolled in a chemistry class. A purposive sample of six students from the class was selected to participate in interviews and concept map coconstruction (Wandersee & Abrams, 1993) periodically across the study. The progress of the selected students of the case study was compared to the progress of the class as a whole. The students of the case study were also compared to a group of high school chemistry students at a comparative school. The results show that the students from both schools left traditional instruction on the periodic table (lecture and textbook activities) with a very limited understanding of the topic. It also revealed that the inquiry-based, visual approach of the unit study helped students make significant conceptual progress in their understanding of the periodic table. The pictorial periodic table (which features photographs of the elements), used in conjunction with the graphic technique of data mapping, enhanced students understanding of the patterns of the physical properties of the elements on the periodic table. The graphic technique of compound mapping helped students learn reactivity patterns between types and groups of elements on the periodic table. The recreation of the periodic table with element cards created from the pictorial periodic table helped students progress in their understanding of periodicity and its key concepts. The Periodic Table Literacy Rubric (PTLR) proved to be a valuable tool for assessing students' conceptual progress, and helped to identify a critical juncture in the learning of periodicity. In addition, the PTLR rubric's historical-conceptual design demonstrates how the history of science can be used to inform today's science teaching.

Exploratory Factor Analysis Study for the Scale of High School Students' Attitudes towards Chemistry

ERIC Educational Resources Information Center

Demircioglu, Gökhan; Aslan, Aysegül; Yadigaroglu, Mustafa

2014-01-01

It is important to develop students' positive attitudes chemistry lessons in school because research has suggested that attitudes are linked with academic achievement. Therefore, how to evaluate the attitudes is an important topic in education. The purpose of this study was to develop a Likert-type scale that could measure high school students'…

Fine scale variations of surface water chemistry in an ephemeral to perennial drainage network

Treesearch

Margaret A. Zimmer; Scott W. Bailey; Kevin J. McGuire; Thomas D. Bullen

2013-01-01

Although temporal variation in headwater stream chemistry has long been used to document baseline conditions and response to environmental drivers, less attention is paid to fine scale spatial variations that could yield clues to processes controlling stream water sources. We documented spatial and temporal variation in water composition in a headwater catchment (41 ha...

Post-16 Physics and Chemistry Uptake: Combining Large-Scale Secondary Analysis with In-Depth Qualitative Methods

ERIC Educational Resources Information Center

Hampden-Thompson, Gillian; Lubben, Fred; Bennett, Judith

2011-01-01

Quantitative secondary analysis of large-scale data can be combined with in-depth qualitative methods. In this paper, we discuss the role of this combined methods approach in examining the uptake of physics and chemistry in post compulsory schooling for students in England. The secondary data analysis of the National Pupil Database (NPD) served…

Grid Scale Energy Storage (Symposium EE8)

DTIC Science & Technology

2016-06-01

27709-2211 Grid-Scale Energy Storage, electrolytes, systems ntegration, Lithium - ion chemistry, Redox flow batteries REPORT DOCUMENTATION PAGE 11... Lithium - Ion Chemistry (4) Redox Flow Batteries Christopher J. Orendorff from Sandia National Laboratories kicked off the symposium on Tuesday...for redox flow batteries . SEI formation is a well-known process in standard lithium - ion battery operation; however, using aqueous electrolytes does

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.

The IUPAC International Congresses of Pesticide Chemistry (1963-2014) and Pest Management Science: a half-century of progress.

PubMed

Brooks, Gerald T

2014-08-01

As we approach the 2014 San Francisco IUPAC Pesticide Chemistry Congress, we reflect on the 51 years of such congresses every 4 years since 1963. Meanwhile, our journal, Pesticide Science/Pest Management Science, has in parallel continually published relevant science for nearly as long (44 years from 1970). © 2014 Society of Chemical Industry.

An Analysis of 16-17-Year-Old Students' Understanding of Solution Chemistry Concepts Using a Two-Tier Diagnostic Instrument

ERIC Educational Resources Information Center

Adadan, Emine; Savasci, Funda

2012-01-01

This study focused on the development of a two-tier multiple-choice diagnostic instrument, which was designed and then progressively modified, and implemented to assess students' understanding of solution chemistry concepts. The results of the study are derived from the responses of 756 Grade 11 students (age 16-17) from 14 different high schools…

A One-Pot Synthesis of m-Terphenyls: A Guided Exploration of Reaction Chemistry, Chromatography, and Spectroscopy. A Miniproject for the Advanced Organic Chemistry Laboratory

NASA Astrophysics Data System (ADS)

Anam, Kishorekumar T.; Curtis, Michael P.; Irfan, Muhammad J.; Johnson, Michael P.; Royer, Andrew P.; Shahmohammadi, Kianor; Vinod, Thottumkara K.

2002-05-01

This four-week project-based laboratory exercise, developed for advanced organic chemistry students, involves a one-pot synthesis of m-terphenyls. Chemistry of aryl diazonium salts and Grignard reagents and reactivity of aryne intermediates toward nucleophilic reagents form the reaction chemistry basis for the project. The project exposes students to a number of important laboratory techniques (thin-layer chromatography, gas chromatography-mass spectrometry, and column chromatography) for monitoring reaction progress and product isolation. A variety of spectroscopic techniques, including IR, 1H NMR, 13C NMR, and attached proton test are used for product characterization. Students are also introduced to a useful empirical relationship to help predict (with considerable accuracy) the 13C chemical shift values of carbon atoms of substituted benzenes.

Investigation Of Student Learning In Thermodynamics And Implications For Instruction In Chemistry And Engineering

NASA Astrophysics Data System (ADS)

Meltzer, David E.

2007-01-01

As part of an investigation into student learning of thermodynamics, we have probed the reasoning of students enrolled in introductory and advanced courses in both physics and chemistry. A particular focus of this work has been put on the learning difficulties encountered by physics, chemistry, and engineering students enrolled in an upper-level thermal physics course that included many topics also covered in physical chemistry courses. We have explored the evolution of students' understanding as they progressed from the introductory course through more advanced courses. Through this investigation we have gained insights into students' learning difficulties in thermodynamics at various levels. Our experience in addressing these learning difficulties may provide insights into analogous pedagogical issues in upper-level courses in both engineering and chemistry which focus on the theory and applications of thermodynamics.

Achieving continuous manufacturing: technologies and approaches for synthesis, workup, and isolation of drug substance. May 20-21, 2014 Continuous Manufacturing Symposium.

PubMed

Baxendale, Ian R; Braatz, Richard D; Hodnett, Benjamin K; Jensen, Klavs F; Johnson, Martin D; Sharratt, Paul; Sherlock, Jon-Paul; Florence, Alastair J

2015-03-01

This whitepaper highlights current challenges and opportunities associated with continuous synthesis, workup, and crystallization of active pharmaceutical ingredients (drug substances). We describe the technologies and requirements at each stage and emphasize the different considerations for developing continuous processes compared with batch. In addition to the specific sequence of operations required to deliver the necessary chemical and physical transformations for continuous drug substance manufacture, consideration is also given to how adoption of continuous technologies may impact different manufacturing stages in development from discovery, process development, through scale-up and into full scale production. The impact of continuous manufacture on drug substance quality and the associated challenges for control and for process safety are also emphasized. In addition to the technology and operational considerations necessary for the adoption of continuous manufacturing (CM), this whitepaper also addresses the cultural, as well as skills and training, challenges that will need to be met by support from organizations in order to accommodate the new work flows. Specific action items for industry leaders are: Develop flow chemistry toolboxes, exploiting the advantages of flow processing and including highly selective chemistries that allow use of simple and effective continuous workup technologies. Availability of modular or plug and play type equipment especially for workup to assist in straightforward deployment in the laboratory. As with learning from other industries, standardization is highly desirable and will require cooperation across industry and academia to develop and implement. Implement and exploit process analytical technologies (PAT) for real-time dynamic control of continuous processes. Develop modeling and simulation techniques to support continuous process development and control. Progress is required in multiphase systems such as crystallization. Involve all parts of the organization from discovery, research and development, and manufacturing in the implementation of CM. Engage with academia to develop the training provision to support the skills base for CM, particularly in flow chemistry, physical chemistry, and chemical engineering skills at the chemistry-process interface. Promote and encourage publication and dissemination of examples of CM across the sector to demonstrate capability, engage with regulatory comment, and establish benchmarks for performance and highlight challenges. Develop the economic case for CM of drug substance. This will involve various stakeholders at project and business level, however establishing the critical economic drivers is critical to driving the transformation in manufacturing. © 2014 Wiley Periodicals, Inc. and the American Pharmacists Association.

Dragonfly: In Situ Exploration of Titan's Organic Chemistry and Habitability

NASA Astrophysics Data System (ADS)

Turtle, E. P.; Barnes, J. W.; Trainer, M. G.; Lorenz, R. D.

2017-12-01

Titan's abundant complex carbon-rich chemistry, interior ocean, and past presence of liquid water on the surface make it an ideal destination to study prebiotic chemical processes and document the habitability of an extraterrestrial environment. Titan exploration is a high science priority due to the level of organic synthesis that it supports. Moreover, opportunities for organics to have interacted with liquid water at the surface (e.g., in impact melt sheets) increase the potential for chemical processes to progress further, providing an unparalleled opportunity to investigate prebiotic chemistry, as well as to search for signatures of potential water-based or even hydrocarbon-based life. The diversity of Titan's surface materials and environments drives the scientific need to be able to sample a variety of locations, thus mobility is key for in situ measurements. Titan's atmosphere is 4 times denser than Earth's reducing the wing/rotor area required to generate a given amount of lift, and the low gravity reduces the required magnitude of lift, making heavier-than-air mobility highly efficient. Dragonfly is a rotorcraft lander mission proposed to NASA's New Frontiers Program to take advantage of Titan's unique natural laboratory to understand how far chemistry can progress in environments that provide key ingredients for life. Measuring the compositions of materials in different environments will reveal how far organic chemistry has progressed. Surface material can be sampled into a mass spectrometer to identify the chemical components available and processes at work to produce biologically relevant compounds. Bulk elemental surface composition can be determined by a neutron-activated gamma-ray spectrometer. Meteorology measurements can characterize Titan's atmosphere and diurnal and spatial variations therein. Geologic features can be characterized via remote-sensing observations, which also provide context for samples. Seismic sensing can probe subsurface structure and activity. In addition to surface investigations, Dragonfly can perform measurements during flight, including atmospheric profiles and aerial observations of surface geology, which also provide sampling context and scouting for landing sites.

Imaging spectroscopy links aspen genotype with below-ground processes at landscape scales

PubMed Central

Madritch, Michael D.; Kingdon, Clayton C.; Singh, Aditya; Mock, Karen E.; Lindroth, Richard L.; Townsend, Philip A.

2014-01-01

Fine-scale biodiversity is increasingly recognized as important to ecosystem-level processes. Remote sensing technologies have great potential to estimate both biodiversity and ecosystem function over large spatial scales. Here, we demonstrate the capacity of imaging spectroscopy to discriminate among genotypes of Populus tremuloides (trembling aspen), one of the most genetically diverse and widespread forest species in North America. We combine imaging spectroscopy (AVIRIS) data with genetic, phytochemical, microbial and biogeochemical data to determine how intraspecific plant genetic variation influences below-ground processes at landscape scales. We demonstrate that both canopy chemistry and below-ground processes vary over large spatial scales (continental) according to aspen genotype. Imaging spectrometer data distinguish aspen genotypes through variation in canopy spectral signature. In addition, foliar spectral variation correlates well with variation in canopy chemistry, especially condensed tannins. Variation in aspen canopy chemistry, in turn, is correlated with variation in below-ground processes. Variation in spectra also correlates well with variation in soil traits. These findings indicate that forest tree species can create spatial mosaics of ecosystem functioning across large spatial scales and that these patterns can be quantified via remote sensing techniques. Moreover, they demonstrate the utility of using optical properties as proxies for fine-scale measurements of biodiversity over large spatial scales. PMID:24733949

Coal Technology Program progress report, March 1976

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

Not Available

Shakedown tests of the bench-scale hydrocarbonization system were successfully completed. Wyodak coal was fed to the reactor at a rate of 9.9 lb/hr where it was hydrocarbonized at 1050/sup 0/F under 20-atm hydrogen pressure. Laboratory results including settling tests, bench-scale settling tests, and sample ageing tests were continued. Two of ten compounds tested with the laboratory-scale apparatus were effective in increasing settling rates of solids in Solvent Refined Coal unfiltered oil, but bench-scale tests failed to show any improvements in the settling rate over the untreated SRC-UFO. Analytical chemistry efforts involved the removal and concentration of organic components in by-productmore » waters from fossil fuel conversion processes. A sephadex gel is being used to achieve hydrophilic-lipophilic separations in organic mixtures as a step in the analysis of fossil fuel related materials. Engineering Evaluations of the Synthiol and Hydrocarbonization Processes continued with the Synthiol process flow diagrams, heat and material balances, and utilities requirements being completed. Inspection techniques were developed for wear- and process-resistant coatings. Orders were placed for the Incoloy 800 tubing and a smaller quantity of Inconel 600 tubing for the tube matrix in the coal-fueled MIUS fluidized bed. An engineering feasibility review of General Atomic's proposal to ERDA for a bench-scale test program on thermochemical water splitting for hydrogen production was completed. (auth)« less

Impact of STS (Context-Based Type of Teaching) in Comparison with a Textbook Approach on Attitudes and Achievement in Community College Chemistry Classrooms

ERIC Educational Resources Information Center

Perkins, Gita

2011-01-01

The purpose of this study was to analyze the impact of a context-based teaching approach (STS) versus a more traditional textbook approach on the attitudes and achievement of community college chemistry students. In studying attitudes toward chemistry within this study, I used a 30-item Likert scale in order to study the importance of chemistry in…

Progress in the medicinal chemistry of silicon: C/Si exchange and beyond.

PubMed

Fujii, Shinya; Hashimoto, Yuichi

2017-04-01

Application of silyl functionalities is one of the most promising strategies among various 'elements chemistry' approaches for the development of novel and distinctive drug candidates. Replacement of one or more carbon atoms of various biologically active compounds with silicon (so-called sila-substitution) has been intensively studied for decades, and is often effective for alteration of activity profile and improvement of metabolic profile. In addition to simple C/Si exchange, several novel approaches for utilizing silicon in medicinal chemistry have been suggested in recent years, focusing on the intrinsic differences between silicon and carbon. Sila-substitution offers great potential for enlarging the chemical space of medicinal chemistry, and provides many options for structural development of drug candidates.

Presidential Green Chemistry Challenge: 2012 Greener Reaction Conditions Award

EPA Pesticide Factsheets

Presidential Green Chemistry Challenge 2012 award winner, Cytec Industries, developed the MAX HT sodalite scale inhibitor for heat exchangers and pipes in the Bayer process, which converts bauxite into alumina.

Chemical research projects office functions accomplishments programs. [applied research in the fields of polymer chemistry and polymeric composites with emphasis on fire safety

NASA Technical Reports Server (NTRS)

Heimbuch, A. H.; Parker, J. A.

1975-01-01

Basic and applied research in the fields of polymer chemistry, polymeric composites, chemical engineering, and biophysical chemistry is summarized. Emphasis is placed on fire safety and human survivability as they relate to commercial and military aircraft, high-rise buildings, mines and rapid transit transportation. Materials systems and other fire control systems developed for aerospace applications and applied to national domestic needs are described along with bench-scale and full-scale tests conducted to demonstrate the improvements in performance obtained through the utilization of these materials and fire control measures.

Click Chemistry for Analysis of Cell Proliferation in Flow Cytometry.

PubMed

Clarke, Scott T; Calderon, Veronica; Bradford, Jolene A

2017-10-02

The measurement of cellular proliferation is fundamental to the assessment of cellular health, genotoxicity, and the evaluation of drug efficacy. Labeling, detection, and quantification of cells in the synthesis phase of cell cycle progression are not only important for characterizing basic biology, but also in defining cellular responses to drug treatments. Changes in DNA replication during S-phase can provide valuable insights into mechanisms of cell growth, cell cycle kinetics, and cytotoxicity. A common method for detection of cell proliferation is the incorporation of a thymidine analog during DNA synthesis. This chapter presents a pulse labeling method using the thymidine analog, 5-ethynyl-2'-deoxyuridine (EdU), with subsequent detection by click chemistry. EdU detection using click chemistry is bio-orthogonal to most living systems and does not non-specifically label other biomolecules. Live cells are first pulsed with EdU. After antibody labeling cell surface markers, fixation, and permeabilization, the incorporated EdU is covalently labeled using click chemistry thereby identifying proliferating cells. Improvements in click chemistry allow for labeling in the presence of fluorescent proteins and phycobiliproteins without quenching due to copper. Measuring DNA replication during cell cycle progression has cell health applications in flow cytometry, fluorescence microscopy, and high content imaging. This protocol has been developed and optimized for research use only and is not suitable for use in diagnostic procedures. © 2017 by John Wiley & Sons, Inc. Copyright © 2017 John Wiley & Sons, Inc.

Progression in Children's Understanding of the Matter Concept from Elementary to High School

ERIC Educational Resources Information Center

Liu, Xiufeng; Lesniak, Kathleen

2006-01-01

Adopting a neo-Piagetian conceptual framework and a phenomenographic approach, we identified students' conceptual progression pattern on matter from elementary to high school. We interviewed 54 students from Grade 1 to Grade 10 chemistry on their conceptions of substances (i.e., water, vinegar, and baking soda) and the combining of the substances.…

Mapping student thinking in chemical synthesis

NASA Astrophysics Data System (ADS)

Weinrich, Melissa

In order to support the development of learning progressions about central ideas and practices in different disciplines, we need detailed analyses of the implicit assumptions and reasoning strategies that guide students' thinking at different educational levels. In the particular case of chemistry, understanding how new chemical substances are produced (chemical synthesis) is of critical importance. Thus, we have used a qualitative research approach based on individual interviews with first semester general chemistry students (n = 16), second semester organic chemistry students (n = 15), advanced undergraduates (n = 9), first year graduate students (n = 15), and PhD candidates (n = 16) to better characterize diverse students' underlying cognitive elements (conceptual modes and modes of reasoning) when thinking about chemical synthesis. Our results reveal a great variability in the cognitive resources and strategies used by students with different levels of training in the discipline to make decisions, particularly at intermediate levels of expertise. The specific nature of the task had a strong influence on the conceptual sophistication and mode of reasoning that students exhibited. Nevertheless, our data analysis has allowed us to identify common modes of reasoning and assumptions that seem to guide students' thinking at different educational levels. Our results should facilitate the development of learning progressions that help improve chemistry instruction, curriculum, and assessment.

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…

Soil and tree ring chemistry changes in an oak forest.

Treesearch

Quentin D. Read

2009-01-01

Changes in soil chemistry due to historic large-scale disturbances, e.g. pollution inputs, storm damage, and logging, have previously been shown to cause similar changes in the nutrient concentrations...

Stratospheric aircraft exhaust plume and wake chemistry

NASA Technical Reports Server (NTRS)

Miake-Lye, R. C.; Martinez-Sanchez, M.; Brown, R. C.; Kolb, C. E.; Worsnop, D. R.; Zahniser, M. S.; Robinson, G. N.; Rodriguez, J. M.; Ko, M. K. W.; Shia, R-L.

1993-01-01

Progress to date in an ongoing study to analyze and model emissions leaving a proposed High Speed Civil Transport (HSCT) from when the exhaust gases leave the engine until they are deposited at atmospheric scales in the stratosphere is documented. A kinetic condensation model was implemented to predict heterogeneous condensation in the plume regime behind an HSCT flying in the lower stratosphere. Simulations were performed to illustrate the parametric dependence of contrail droplet growth on the exhaust condensation nuclei number density and size distribution. Model results indicate that the condensation of water vapor is strongly dependent on the number density of activated CN. Incorporation of estimates for dilution factors into a Lagrangian box model of the far-wake regime with scale-dependent diffusion indicates negligible decrease in ozone and enhancement of water concentrations of 6-13 times background, which decrease rapidly over 1-3 days. Radiative calculations indicate a net differential cooling rate of the plume about 3K/day at the beginning of the wake regime, with a total subsidence ranging between 0.4 and 1 km. Results from the Lagrangian plume model were used to estimate the effect of repeated superposition of aircraft plumes on the concentrations of water and NO(y) along a flight corridor. Results of laboratory studies of heterogeneous chemistry are also described. Kinetics of HCl, N2O5 and ClONO2 uptake on liquid sulfuric acid were measured as a function of composition and temperature. Refined measurements of the thermodynamics of nitric acid hydrates indicate that metastable dihydrate may play a role in the nucleation of more stable trihydrates PSC's.

Using sulfite chemistry for robust bioconversion of Douglas-fir forest residue to bioethanol at high titer and lignosulfonate: A pilot-scale evaluation

Treesearch

J.Y. Zhu; M. Subhosh Chandra; Feng Gu; Roland Gleisner; J.Y. Zhu; John Sessions; Gevan Marrs; Johnway Gao; Dwight Anderson

2015-01-01

This study demonstrated at the pilot-scale (50 kg) use of Douglas-fir forest harvest residue, an underutilized forest biomass, for the production of high titer and high yield bioethanol using sulfite chemistry without solid–liquor separation and detoxification. Sulfite Pretreatment to Overcome the Recalcitrance of Lignocelluloses (SPORL) was directly applied to the...

On the Basic Principles of Igneous Petrology

NASA Astrophysics Data System (ADS)

Marsh, B. D.

2014-12-01

How and why Differentiation occurs has dominated Igneous Petrology since its beginning (~1880) even though many of the problems associated with it have been thoroughly solved. Rediscovery of the proverbial wheel with new techniques impedes progress. As soon as thin section petrography was combined with rock and mineral chemistry, rock diversity, compositional suites, and petrographic provinces all became obvious. The masterful 1902 CIPW norm in a real sense solved the chemical mystery of differentiation: rocks are related by the addition and subtraction of minerals in the anciently appreciated process of fractional crystallization. Yet few believed this, even after phase equilibria arrived. Assimilation, gas transfer, magma mixing, Soret diffusion, immiscibility, and other processes had strong adherents, even though by 1897 Becker conclusively showed the ineffectiveness of molecular diffusion in large-scale processes. The enormity of heat to molecular diffusion (today's Lewis no.) should have been convincing; but few paid attention. Bowen did, and he refined and restated the result; few still paid attention. And in spite of his truly masterful command of experiment and field relations in promoting fractional crystallization, Fenner and others fought him with odd arguments. The beauty of phase equilibria eventually dominated at the expense of knowing the physical side of differentiation. Bowen himself saw and struggled with the connection between physical and chemical processes. Progress has come from new concepts in heat transfer, kinetics, and slurry dynamics. The key approach is understanding the dynamic competition between spatial rates of solidification and all other processes. The lesson is clear: Scholarship and combined field, laboratory and technical expertise are critical to understanding magmatic processes. Magma is a limitlessly enchanting and challenging material wherein physical processes buttressed by chemistry govern.

How the Principles of Green Chemistry Changed the Way Organic Chemistry Labs Are Taught at the University of Detroit Mercy

NASA Astrophysics Data System (ADS)

Mio, Matthew J.

2017-02-01

Many logistic and instructional changes followed the incorporation of the 12 principles of green chemistry into organic chemistry laboratory courses at the University of Detroit Mercy. Over the last decade, institutional limitations have been turned into green chemical strengths in many areas, including integration of atom economy metrics into learning outcomes, replacing overly toxic equipment and reagents, and modifying matters of reaction scale and type.

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

The effects of atmospheric chemistry on radiation budget in the Community Earth Systems Model

NASA Astrophysics Data System (ADS)

Choi, Y.; Czader, B.; Diao, L.; Rodriguez, J.; Jeong, G.

2013-12-01

The Community Earth Systems Model (CESM)-Whole Atmosphere Community Climate Model (WACCM) simulations were performed to study the impact of atmospheric chemistry on the radiation budget over the surface within a weather prediction time scale. The secondary goal is to get a simplified and optimized chemistry module for the short time period. Three different chemistry modules were utilized to represent tropospheric and stratospheric chemistry, which differ in how their reactions and species are represented: (1) simplified tropospheric and stratospheric chemistry (approximately 30 species), (2) simplified tropospheric chemistry and comprehensive stratospheric chemistry from the Model of Ozone and Related Chemical Tracers, version 3 (MOZART-3, approximately 60 species), and (3) comprehensive tropospheric and stratospheric chemistry (MOZART-4, approximately 120 species). Our results indicate the different details in chemistry treatment from these model components affect the surface temperature and impact the radiation budget.

Multi-Scale Modeling of the Gamma Radiolysis of Nitrate Solutions.

PubMed

Horne, Gregory P; Donoclift, Thomas A; Sims, Howard E; Orr, Robin M; Pimblott, Simon M

2016-11-17

A multiscale modeling approach has been developed for the extended time scale long-term radiolysis of aqueous systems. The approach uses a combination of stochastic track structure and track chemistry as well as deterministic homogeneous chemistry techniques and involves four key stages: radiation track structure simulation, the subsequent physicochemical processes, nonhomogeneous diffusion-reaction kinetic evolution, and homogeneous bulk chemistry modeling. The first three components model the physical and chemical evolution of an isolated radiation chemical track and provide radiolysis yields, within the extremely low dose isolated track paradigm, as the input parameters for a bulk deterministic chemistry model. This approach to radiation chemical modeling has been tested by comparison with the experimentally observed yield of nitrite from the gamma radiolysis of sodium nitrate solutions. This is a complex radiation chemical system which is strongly dependent on secondary reaction processes. The concentration of nitrite is not just dependent upon the evolution of radiation track chemistry and the scavenging of the hydrated electron and its precursors but also on the subsequent reactions of the products of these scavenging reactions with other water radiolysis products. Without the inclusion of intratrack chemistry, the deterministic component of the multiscale model is unable to correctly predict experimental data, highlighting the importance of intratrack radiation chemistry in the chemical evolution of the irradiated system.

Nanogeochemistry: Size-dependent mineral-fluid interface chemistry

NASA Astrophysics Data System (ADS)

Wang, Y.

2012-12-01

Nanostructures and nanometer mineral phases, both widely present in geologic materials, can potentially affect many geochemical processes. It is known that at nanometer scales a material tends to exhibit chemical properties distinct from the corresponding bulk phase. Understanding of this size-dependent property change will help us to bridge the existing knowledge gap between the molecular level understanding and the macro-scale laboratory/field observations of a geochemical process. In this presentation, I will review of the recent progresses in nanoscience and provide a perspective on how these progresses can potentially impact geochemical studies. My presentation will be focused the following areas: (1) the characterization of nanostructures in natural systems, (2) the study of fluids and chemical species in nanoconfinement, (3) the effects of nanopores on geochemical reaction and mass transfers, and (4) the use nanostructured materials for environmental management. I will demonstrate that the nanopore confinement can significantly modify geochemical reactions in porous geologic media. As the pore size is reduced to a few nanometers, the difference between surface acidity constants of a mineral (pK2 - pK1) decreases, giving rise to a higher surface charge density on a nanopore surface than that on an unconfined mineral-water interface. The change in surface acidity constants results in a shift of ion sorption edges and enhances ion sorption on nanopore surfaces. This effect causes preferential enrichment of trace elements in nanopores. I will then discuss the implications of this emergent nanometer-scale property to radionuclide transport and carbon dioxide storage in geologic media. This work was performed at Sandia National Laboratories, which is a multiprogram laboratory operated by Sandia Corporation, a Lockheed-Martin Company, for the DOE under contract DE-AC04-94AL8500.

The Molecular Industrial Revolution: Automated Synthesis of Small Molecules

PubMed Central

Trobe, Melanie; Burke, Martin D.

2018-01-01

The eighteenth and nineteenth centuries marked a sweeping transition from manual to automated manufacturing on the macroscopic scale. This enabled an unmatched period of human innovation that helped drive the Industrial Revolution. The impact on society was transformative, ultimately yielding substantial improvements in living conditions and lifespan in many parts of the world. During the same time period, the first manual syntheses of organic molecules was achieved. Now, two centuries later, we are poised for an analogous transition from highly customized crafting of specific molecular targets by hand to the increasingly general and automated assembly of many different types of molecules with the push of a button. Automation of customized small molecule synthesis pathways is already enabling safer, more reproducible, and readily scalable production of specific targets, and general machines now exist for the synthesis of a wide range of different peptides, oligonucleotides, and oligosaccharides. Creating general machines that are similarly capable of making many different types of small molecules on-demand, akin to that which has been achieved on the macroscopic scale with 3D printers, has proven to be substantially more challenging. Yet important progress is being made toward this potentially transformative objective with two complementary approaches: (1) automation of customized synthesis routes to different targets via machines that enable use of many different reactions and starting materials, and (2) automation of generalized platforms that make many different targets using common coupling chemistry and building blocks. Continued progress in these exciting directions has the potential to shift the bottleneck in molecular innovation from synthesis to imagination, and thereby help drive a new industrial revolution on the molecular scale. PMID:29513400

Finding the Connections between a High-School Chemistry Curriculum and Nano-Scale Science and Technology

ERIC Educational Resources Information Center

Blonder, Ron; Sakhnini, Sohair

2017-01-01

The high-school chemistry curriculum is loaded with many important chemical concepts that are taught at the high-school level and it is therefore very difficult to add modern contents to the existing curriculum. However, many studies have underscored the importance of integrating modern chemistry contents such as nanotechnology into a high-school…

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.…

Recent Advances in Nanotechnology-Based Diagnosis and Treatments of Diabetes.

PubMed

Rao, Pasupuleti Visweswara; Gan, Siew Hua

2015-01-01

Nanotechnology is a field encompassing nanostructures, nanomaterials and nanoparticles, which are of increasing importance to researchers and industrial players alike. Nanotechnology addresses the construction and consumption of substances and devices on the nanometer scale. Nanomedicine is a new field that combines nanotechnology with medicine to boost human health care. Nanomedicine is an interdisciplinary field that includes various areas of biology, chemistry, physics and engineering. The most important problems related to diabetes management, such as self-monitoring of blood glucose levels and insulin injections, can now be conquered due to progress in nanomedicine, which offers glucose nanosensors, the layer-by-layer technique, carbon nanotubes, quantum dots, oral insulins, microspheres, artificial pancreases and nanopumps. In this review, the key methodological and scientific characteristics of nanomedicine related to diabetes treatment, glucose monitoring and insulin administration are discussed.

NATO Advanced Study Institute on Spectroscopy

NASA Technical Reports Server (NTRS)

DiBartolo, Baldassare; Barnes, James (Technical Monitor)

2001-01-01

This booklet presents an account of the course 'Spectroscopy of Systems with Spatially Confined Structures' held in Erice-Sicily, Italy, from June 15 to June 30, 2001. This meeting was organized by the International School of Atomic and Molecular Spectroscopy of the 'Ettore Majorana' Centre for Scientific Culture. The purpose of this course was to present and discuss nanometer-scale physics, a rapidly progressing field. The top-down approach of semiconductor technology will soon meet the scales of the bottom-up approaches of supramolecular chemistry and of spatially localized excitations in ionic crystals. This course dealt with the fabrication, measurement and understanding of the relevant structures and brought together the scientific communities responsible for these development. The advances in this area of physics have already let to applications in optoelectronics and will likely lead to many more. The subjects of the course included spatially resolved structures such as quantum wells, quantum wires and quantum dots, single atoms and molecules, clusters, fractal systems, and the development of related techniques like near-field spectroscopy and confocal microscopy to study such systems.

"Structure and dynamics in complex chemical systems: Gaining new insights through recent advances in time-resolved spectroscopies.” ACS Division of Physical Chemistry Symposium presented at the Fall National ACS Meeting in Boston, MA, August 2015

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

Crawford, Daniel

8-Session Symposium on STRUCTURE AND DYNAMICS IN COMPLEX CHEMICAL SYSTEMS: GAINING NEW INSIGHTS THROUGH RECENT ADVANCES IN TIME-RESOLVED SPECTROSCOPIES. The intricacy of most chemical, biochemical, and material processes and their applications are underscored by the complex nature of the environments in which they occur. Substantial challenges for building a global understanding of a heterogeneous system include (1) identifying unique signatures associated with specific structural motifs within the heterogeneous distribution, and (2) resolving the significance of each of multiple time scales involved in both small- and large-scale nuclear reorganization. This symposium focuses on the progress in our understanding of dynamics inmore » complex systems driven by recent innovations in time-resolved spectroscopies and theoretical developments. Such advancement is critical for driving discovery at the molecular level facilitating new applications. Broad areas of interest include: Structural relaxation and the impact of structure on dynamics in liquids, interfaces, biochemical systems, materials, and other heterogeneous environments.« less

Analytical Chemistry Division annual progress report for period ending December 31, 1989

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

Not Available

1990-04-01

The Analytical Chemistry Division of Oak Ridge National Laboratory (ORNL) is a large and diversified organization. As such, it serves a multitude of functions for a clientele that exists both in and outside of ORNL. These functions fall into the following general categories: Analytical Research, Development and Implementation; Programmatic Research, Development, and Utilization; and Technical Support. The Analytical Chemistry Division is organized into four major sections, each which may carry out any of the three types of work mentioned above. Chapters 1 through 4 of this report highlight progress within the four sections during the period January 1 to Decembermore » 31, 1989. A brief discussion of the division's role in an especially important environmental program is given in Chapter 5. Information about quality assurance, safety, and training programs is presented in Chapter 6, along with a tabulation of analyses rendered. Publications, oral presentations, professional activities, educational programs, and seminars are cited in Chapters 7 and 8. Approximately 69 articles, 41 proceedings, and 31 reports were published, and 151 oral presentations were given during this reporting period. Some 308,981 determinations were performed.« less

Reaction chemistry in rechargeable Li-O2 batteries.

PubMed

Lim, Hee-Dae; Lee, Byungju; Bae, Youngjoon; Park, Hyeokjun; Ko, Youngmin; Kim, Haegyeom; Kim, Jinsoo; Kang, Kisuk

2017-05-22

The seemingly simple reaction of Li-O 2 batteries involving lithium and oxygen makes this chemistry attractive for high-energy-density storage systems; however, achieving this reaction in practical rechargeable Li-O 2 batteries has proven difficult. The reaction paths leading to the final Li 2 O 2 discharge products can be greatly affected by the operating conditions or environment, which often results in major side reactions. Recent research findings have begun to reveal how the reaction paths may be affected by the surrounding conditions and to uncover the factors contributing to the difficulty in achieving the reactions of lithium and oxygen. This progress report describes the current state of understanding of the electrode reaction mechanisms in Li-O 2 batteries; the factors that affect reaction pathways; and the effect of cell components such as solvents, salts, additives, and catalysts on the discharge product and its decomposition during charging. This comprehensive review of the recent progress in understanding the reaction chemistry of the Li-O 2 system will serve as guidelines for future research and aid in the development of reliable high-energy-density rechargeable Li-O 2 batteries.

Autophagy and TGF-Beta Antagonist Signaling in Breast Cancer Dormancy at Premetastatic Sites

DTIC Science & Technology

2015-06-01

blocking Coco and other players involved in reactivation of dormant legions. These inhibitors will be the drug leads for further medicinal chemistry and...blocking Coco and other players involved in reactivation of dormant legions. These inhibitors will be the drug leads for further medicinal chemistry and... protocol . Below we report our progress, starting with the SOW check list below followed by detailed description. Statement of Work (SOW): Task-1

Current applications and future potential for bioinorganic chemistry in the development of anticancer drugs

PubMed Central

van Rijt, Sabine H.; Sadler, Peter J.

2010-01-01

This review illustrates notable recent progress in the field of medicinal bioinorganic chemistry with many new approaches to the design of innovative metal-based anticancer drugs emerging. Current research addressing the problems associated with platinum drugs has focused on other metal-based therapeutics that have different modes of action, and on prodrug and targeting strategies in an effort to diminish the side-effects of cisplatin chemotherapy. PMID:19782150

Density functional theory across chemistry, physics and biology.

PubMed

van Mourik, Tanja; Bühl, Michael; Gaigeot, Marie-Pierre

2014-03-13

The past decades have seen density functional theory (DFT) evolve from a rising star in computational quantum chemistry to one of its major players. This Theme Issue, which comes half a century after the publication of the Hohenberg-Kohn theorems that laid the foundations of modern DFT, reviews progress and challenges in present-day DFT research. Rather than trying to be comprehensive, this Theme Issue attempts to give a flavour of selected aspects of DFT.

Properties of Shocked Polymers: Mbar experiments on Z and multi-scale simulations

NASA Astrophysics Data System (ADS)

Mattsson, Thomas R.

2010-03-01

Significant progress has been made over the last few years in understanding properties of matter subject to strong shocks and other extreme conditions. High-accuracy multi-Mbar experiments and first-principles theoretical studies together provide detailed insights into the physics and chemistry of high energy-density matter. While comprehensive advances have been made for pure elements like deuterium, helium, and carbon, progress has been slower for equally important, albeit more challenging, materials like molecular crystals, polymers, and foams. Hydrocarbon based polymer foams are common materials and in particular they are used in designing shock- and inertial confinement fusion experiments. Depending on their initial density, foams shock to relatively higher pressure and temperature compared to shocked dense polymers/plastics. As foams and polymers are shocked, they exhibit both structural and chemical transitions. We will present experimental and theoretical results for shocked polymers in the Mbar regime. By shock impact of magnetically launched flyer plates on poly(4-methyl-1-pentene) foams, we create multi-Mbar pressures in a dense plasma mixture of hydrogen, carbon, at temperatures of several eV. Concurrently with executing experiments, we analyze the system by multi-scale simulations, from density functional theory to continuum magneto-hydrodynamics simulations. In particular, density functional theory (DFT) molecular dynamics (MD) and classical MD simulations of the principal shock Hugoniot will be presented in detail for two hydrocarbon polymers: polyethylene (PE) and poly(4-methyl-1-pentene) (PMP).

Driving external chemistry optimization via operations management principles.

PubMed

Bi, F Christopher; Frost, Heather N; Ling, Xiaolan; Perry, David A; Sakata, Sylvie K; Bailey, Simon; Fobian, Yvette M; Sloan, Leslie; Wood, Anthony

2014-03-01

Confronted with the need to significantly raise the productivity of remotely located chemistry CROs Pfizer embraced a commitment to continuous improvement which leveraged the tools from both Lean Six Sigma and queue management theory to deliver positive measurable outcomes. During 2012 cycle times were reduced by 48% by optimization of the work in progress and conducting a detailed workflow analysis to identify and address pinch points. Compound flow was increased by 29% by optimizing the request process and de-risking the chemistry. Underpinning both achievements was the development of close working relationships and productive communications between Pfizer and CRO chemists. Copyright © 2013 Elsevier Ltd. All rights reserved.

The synthesis of active pharmaceutical ingredients (APIs) using continuous flow chemistry

PubMed Central

2015-01-01

Summary The implementation of continuous flow processing as a key enabling technology has transformed the way we conduct chemistry and has expanded our synthetic capabilities. As a result many new preparative routes have been designed towards commercially relevant drug compounds achieving more efficient and reproducible manufacture. This review article aims to illustrate the holistic systems approach and diverse applications of flow chemistry to the preparation of pharmaceutically active molecules, demonstrating the value of this strategy towards every aspect ranging from synthesis, in-line analysis and purification to final formulation and tableting. Although this review will primarily concentrate on large scale continuous processing, additional selected syntheses using micro or meso-scaled flow reactors will be exemplified for key transformations and process control. It is hoped that the reader will gain an appreciation of the innovative technology and transformational nature that flow chemistry can leverage to an overall process. PMID:26425178

The synthesis of active pharmaceutical ingredients (APIs) using continuous flow chemistry.

PubMed

Baumann, Marcus; Baxendale, Ian R

2015-01-01

The implementation of continuous flow processing as a key enabling technology has transformed the way we conduct chemistry and has expanded our synthetic capabilities. As a result many new preparative routes have been designed towards commercially relevant drug compounds achieving more efficient and reproducible manufacture. This review article aims to illustrate the holistic systems approach and diverse applications of flow chemistry to the preparation of pharmaceutically active molecules, demonstrating the value of this strategy towards every aspect ranging from synthesis, in-line analysis and purification to final formulation and tableting. Although this review will primarily concentrate on large scale continuous processing, additional selected syntheses using micro or meso-scaled flow reactors will be exemplified for key transformations and process control. It is hoped that the reader will gain an appreciation of the innovative technology and transformational nature that flow chemistry can leverage to an overall process.

'Click chemistry' for diagnosis: a patent review on exploitation of its emerging trends.

PubMed

Mandhare, Anita; Banerjee, Paromita; Bhutkar, Smita; Hirwani, Rajkumar

2014-12-01

Click chemistry is the novel synthetic approach towards developing reactions with large thermodynamic driving forces to give almost complete conversion of new molecular reagents to a single product. Thus, click chemistry describes the chemistry for making carbon-heteroatom-carbon bonds in benign solvents, especially in water, and having a plethora of chemical and biological applications. This has played an important role in early detection of diseases, real-time monitoring of drug delivery and investigating the biomolecular functions in vivo. This review aims at highlighting the research advancements in click chemistry published in the patent literature and categorizing the patents according to the technological progress. An extensive search was carried out to collect and analyze the patent information claiming the use of click chemistry in biotechnology, especially for diagnosis. The study further concentrates on licensing of the click chemistry patents and defining the recent breakthroughs. Different databases like Espacenet, ISI Web of Science, Patbase and Thomson Innovation are used to compile the relevant literature. In recent years, considerable development in the click concept has encouraged researchers in using click reactions in almost every branch of industry that uses chemistry. Click chemistry for chemical ligation has been immensely explored in the field of biotechnology especially for detection, diagnosis and therapeutics.

Ionospheric chemistry. [minor neutrals and ionized constituents of thermosphere

NASA Technical Reports Server (NTRS)

Torr, D. G.

1979-01-01

This report deals primarily with progress in the chemistry of minor neutrals and ionized constituents of the thermosphere. Significant progress was made over the last few years in quantitative studies of many chemical processes. This success was primarily due to the advent of multiparameter multisatellite programs which permitted accurate simultaneous measurements to be made of many important parameters. In many cases studies of chemical reactions were made with laboratory-like precision. Rate coefficients have been derived as functions of temperature for a number of important reactions. New information has been acquired on nearly every major process which occurs in the thermosphere, including the recombination rates of all major molecular ions, charge transfer reactions, ion atom interchange reactions, and reactions of neutral and ionized metastable atoms and molecules.

Secondary ion mass spectrometry and Raman spectroscopy for tissue engineering applications

PubMed Central

Ilin, Yelena; Kraft, Mary L.

2014-01-01

Identifying the matrix properties that permit directing stem cell fate is critical for expanding desired cell lineages ex vivo for disease treatment. Such efforts require knowledge of matrix surface chemistry and the cell responses they elicit. Recent progress in analyzing biomaterial composition and identifying cell phenotype with two label-free chemical imaging techniques, TOF-SIMS and Raman spectroscopy are presented. TOF-SIMS is becoming indispensable for the surface characterization of biomaterial scaffolds. Developments in TOF-SIMS data analysis enable correlating surface chemistry with biological response. Advances in the interpretation of Raman spectra permit identifying the fate decisions of individual, living cells with location specificity. Here we highlight this progress and discuss further improvements that would facilitate efforts to develop artificial scaffolds for tissue regeneration. PMID:25462628

An interview with James Wilbur, Ph.D. General Manager, Life Sciences, Meso Scale Discovery.

PubMed

Wilbur, James

2004-06-01

James L. Wilbur, Ph.D. received a Bachelor's degree from the University of California, San Diego and a Ph.D. in Chemistry from Stanford University. After completing an NIH Postdoctoral Fellowship with Professor George M. Whitesides in the Department of Chemistry at Harvard University, he joined IGEN International, Inc., where he held a variety of positions in Research and Development. During that time, he was part of the team that developed the core technology and products for Meso Scale Discovery. He assumed his current position in 2001 when Meso Scale Discovery launched the products discussed here.

Validation of an LES Model for Soot Evolution against DNS Data in Turbulent Jet Flames

NASA Astrophysics Data System (ADS)

Mueller, Michael

2012-11-01

An integrated modeling approach for soot evolution in turbulent reacting flows is validated against three-dimensional Direct Numerical Simulation (DNS) data in a set of n-heptane nonpremixed temporal jet flames. As in the DNS study, the evolution of the soot population is described statistically with the Hybrid Method of Moments (HMOM). The oxidation of the fuel and formation of soot precursors are described with the Radiation Flamelet/Progress Variable (RFPV) model that includes an additional transport equation for Polycyclic Aromatic Hydrocarbons (PAH) to account for the slow chemistry governing these species. In addition, the small-scale interactions between soot, chemistry, and turbulence are described with a presumed subfilter PDF approach that accounts for the very large spatial intermittency characterizing soot in turbulent reacting flows. The DNS dataset includes flames at three different Damköhler numbers to study the influence of global mixing rates on the evolution of PAH and soot. In this work, the ability of the model to capture these trends quantitatively as Damköhler number varies is investigated. In order to reliably assess the LES approach, the LES is initialized from the filtered DNS data after an initial transitional period in an effort to minimize the hydrodynamic differences between the DNS and the LES.

Measuring the development of conceptual understanding in chemistry

NASA Astrophysics Data System (ADS)

Claesgens, Jennifer Marie

The purpose of this dissertation research is to investigate and characterize how students learn chemistry from pre-instruction to deeper understanding of the subject matter in their general chemistry coursework. Based on preliminary work, I believe that students have a general pathway of learning across the "big ideas," or concepts, in chemistry that can be characterized over the course of instruction. My hypothesis is that as students learn chemistry they build from experience and logical reasoning then relate chemistry specific ideas in a pair-wise fashion before making more complete multi-relational links for deeper understanding of the subject matter. This proposed progression of student learning, which starts at Notions, moves to Recognition, and then to Formulation, is described in the ChemQuery Perspectives framework. My research continues the development of ChemQuery, an NSF-funded assessment system that uses a framework of the key ideas in the discipline and criterion-referenced analysis using item response theory (IRT) to map student progress. Specifially, this research investigates the potential for using criterion-referenced analysis to describe and measure how students learn chemistry followed by more detailed task analysis of patterns in student responses found in the data. My research question asks: does IRT work to describe and measure how students learn chemistry and if so, what is discovered about how students learn? Although my findings seem to neither entirely support nor entirely refute the pathway of student understanding proposed in the ChemQuery Perspectives framework. My research does provide an indication of trouble spots. For example, it seems like the pathway from Notions to Recognition is holding but there are difficulties around the transition from Recognition to Formulation that cannot be resolved with this data. Nevertheless, this research has produced the following, which has contributed to the development of the ChemQuery assessment system, (a) 13 new change items with good fits, 3 new change items that need further study, (b) a refined scoring guide and (c) a set of item exemplars that can then be developed further into a computer-adapted model so that more data can be captured.

Selected clinical chemistry analytes correlate with the pathogenesis of inclusion body hepatitis experimentally induced by fowl aviadenoviruses.

PubMed

Matos, Miguel; Grafl, Beatrice; Liebhart, Dieter; Schwendenwein, Ilse; Hess, Michael

2016-10-01

In the present study, clinical chemistry was applied to assess the pathogenesis and progression of experimentally induced inclusion body hepatitis (IBH). For this, five fowl aviadenovirus (FAdV) strains from recent IBH field outbreaks were used to orally inoculate different groups of day-old specific pathogen-free chickens, which were weighed, sampled and examined during necropsy by sequential killing. Mortalities of 50% and 30% were recorded in two groups between 6 and 9 days post-infection (dpi), along with a decreased weight of 23% and 20%, respectively, compared to the control group. Macroscopical changes were seen in the liver and kidney between 6 and 10 dpi, with no lesions being observed in the other organs. Histological lesions were observed in the liver and pancreas during the same period. Plasma was collected from killed birds of each group at each time point and the following clinical chemistry analytes were investigated: aspartate aminotransferase (AST), glutamate dehydrogenase (GLDH), bile acids, total protein, albumin, uric acid and lipase. Plasma protein profile, AST and GLDH, together with bile acids values paralleled the macroscopical and histopathological lesions in the liver, while plasma lipase activity levels coincided with lesions observed in pancreas. In agreement with the histology and clinical chemistry, viral load in the target organs, liver and pancreas, was highest at 7 dpi. Thus, clinical chemistry was found to be a valuable tool in evaluating and monitoring the progression of IBH in experimentally infected birds, providing a deeper knowledge of the underlying pathophysiological mechanisms of a FAdV infection in chickens.

An investigation into the effectiveness of problem-based learning in a physical chemistry laboratory course

NASA Astrophysics Data System (ADS)

Gürses, Ahmet; Açıkyıldız, Metin; Doğar, Çetin; Sözbilir, Mustafa

2007-04-01

The aim of this study was to investigate the effectiveness of a problem-based learning (PBL) approach in a physical chemistry laboratory course. The parameters investigated were students’ attitudes towards a chemistry laboratory course, scientific process skills of students and their academic achievement. The design of the study was one group pre-test post-test. Four experiments, covering the topics adsorption, viscosity, surface tension and conductivity were performed using a PBL approach in the fall semester of the 2003/04 academic year at Kazim Karabekir Education Faculty of Atatürk University. Each experiment was done over a three week period. A total of 40 students, 18 male and 22 female, participated in the study. Students took the Physical Chemistry Laboratory Concept Test (PCLCT), Attitudes towards Chemistry Laboratory (ATCL) questionnaire and Science Process Skills Test (SPST) as pre and post-tests. In addition, the effectiveness of the PBL approach was also determined through four different scales; Scales Specific to Students’ Views of PBL. A statistically significant difference between the students’ academic achievement and scientific process skills at p

The influence of classroom experiences on community college students self-efficacy, attitude, and future intentions

NASA Astrophysics Data System (ADS)

Dawkins, Linda Mulderig

Science and technology are an integral part of everyday life. Therefore it is necessary that the general population have some understanding and appreciation for science. Participating in activities that are science-related is one way a person could enhance their understanding and appreciation for science. According to the Theory of Planned Behavior (TPB), the attitude and self-efficacy beliefs a person holds regarding an object or activity will influence behavioral intentions (Ajzen, 1991). Therefore, if science educators can have a positive influence on their students' attitude and sense of efficacy toward science, perhaps the result will be a populace who willingly participates in science-related activities, ultimately gaining a better understanding and appreciation for science. The present study examined the relationships between the classroom environment students experienced during a ten week period of introductory chemistry and their attitudes toward chemistry (and general science), chemistry self-efficacy, and intentions to participate in chemistry-related activities in the future. The participants of this study (N = 189) were Midwestern community college students enrolled in an introductory chemistry course. The efficacy scale of the Chemistry Attitude and Experiences Questionnaire (CAEQ) developed by Dalgety, Coll, and Jones (2003) was used to measure student chemistry self-efficacy. The attitude scale used in this study consisted of the attitude toward chemistry items of CAEQ and five additional items pertaining to general science attitude. The classroom environment scale was defined by two measures: (1) instructional pedagogies and (2) teacher immediacy behaviors. The items within the instructional pedagogies and teacher immediacy measures were based on previous research that focused on identifying teaching techniques and teacher attributes that were conducive to promoting an engaging, supportive classroom environment that would promote better attitude toward science and stronger science self-efficacy beliefs. Exploratory factor analysis of the attitude items revealed that students did not differentiate between general science attitude and chemistry attitude. Therefore, all twenty-six attitude items were combined into one attitude measure. Additionally, factor analysis revealed that the items designed to measure the separate dimensions of instructional pedagogies and teacher immediacy behavior both loaded highly on the same factor, resulting in the combing of these two sets of items into one measure of classroom environment. Structural equations modeling (SEM) analyses of the relationships between student perceptions of the classroom environment and their attitude, efficacy and intentions to participate in chemistry-related activities revealed that a positive classroom environment was associated with positive changes in both attitude toward chemistry/science and chemistry self-efficacy, as hypothesized. These analyses also supported the hypothesis that a positive change in chemistry self-efficacy beliefs mediated student intentions to participate in chemistry-related activities. However, the findings did not support the hypothesis that positive changes in attitude toward chemistry/science would mediate participation in chemistry-related activities.

Remote Sensing of Tropospheric Pollution from Space

NASA Technical Reports Server (NTRS)

Fishman, Jack; Bowman, Kevin W.; Burrows, John P.; Chance, Kelly V.; Edwards, David P.; Martin, Randall V.; Morris, Gary A.; Pierce, R. Bradley; Ziemke, Jerald R.; Al-Saadi, Jassim A.;

Adapting to large-scale changes in Advanced Placement Biology, Chemistry, and Physics: the impact of online teacher communities

NASA Astrophysics Data System (ADS)

Frumin, Kim; Dede, Chris; Fischer, Christian; Foster, Brandon; Lawrenz, Frances; Eisenkraft, Arthur; Fishman, Barry; Jurist Levy, Abigail; McCoy, Ayana

2018-03-01

Over the past decade, the field of teacher professional learning has coalesced around core characteristics of high quality professional development experiences (e.g. Borko, Jacobs, & Koellner, 2010. Contemporary approaches to teacher professional development. In P. L. Peterson, E. Baker, & B. McGaw (Eds.), International encyclopedia of education (Vol. 7, pp. 548-556). Oxford: Elsevier.; Darling-Hammond, Hyler, & Gardner, 2017. Effective teacher professional development. Palo Alto, CA: Learning Policy Institute). Many countries have found these advances of great interest because of a desire to build teacher capacity in science education and across the full curriculum. This paper continues this progress by examining the role and impact of an online professional development community within the top-down, large-scale curriculum and assessment revision of Advanced Placement (AP) Biology, Chemistry, and Physics. This paper is part of a five-year, longitudinal, U.S. National Science Foundation-funded project to study the relative effectiveness of various types of professional development in enabling teachers to adapt to the revised AP course goals and exams. Of the many forms of professional development our research has examined, preliminary analyses indicated that participation in the College Board's online AP Teacher Community (APTC) - where teachers can discuss teaching strategies, share resources, and connect with each other - had positive, direct, and statistically significant association with teacher self-reported shifts in practice and with gains in student AP scores (Fishman et al., 2014). This study explored how usage of the online APTC might be useful to teachers and examined a more robust estimate of these effects. Findings from the experience of AP teachers may be valuable in supporting other large-scale curriculum changes, such as the U.S. Next Generation Science Standards or Common Core Standards, as well as parallel curricular shifts in other countries.

Recovery from chronic and snowmelt acidification: Long-term trends in stream and soil water chemistry at the Hubbard Brook Experimental Forest, New Hampshire, USA

Treesearch

Colin B. Fuss; Charles T. Driscoll; John L. Campbell

2015-01-01

Atmospheric acid deposition of sulfate and nitrate has declined markedly in the northeastern United States due to emissions controls. We investigated long-term trends in soil water (1984–2011) and stream water (1982–2011) chemistry along an elevation gradient of a forested watershed to evaluate the progress of recovery of drainage waters from acidic deposition at the...

Gas-Cooled Reactor Programs annual progress report for period ending December 31, 1973. [HTGR fuel reprocessing, fuel fabrication, fuel irradiation, core materials, and fission product distribution; GCFR fuel irradiation and steam generator modeling

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

Kasten, P.R.; Coobs, J.H.; Lotts, A.L.

1976-04-01

Progress is summarized in studies relating to HTGR fuel reprocessing, refabrication, and recycle; HTGR fuel materials development and performance testing; HTGR PCRV development; HTGR materials investigations; HTGR fuel chemistry; HTGR safety studies; and GCFR irradiation experiments and steam generator modeling.

Characterizing the Development of Students' Understandings regarding the Second Law of Thermodynamics: Using Learning Progressions to Illuminate Thinking in High School Chemistry

ERIC Educational Resources Information Center

Cunningham, Kevin D.

2011-01-01

As demonstrated by their emphasis in the new, national, science education standards, learning progressions (LPs) have become a valuable means of informing teaching and learning. LPs serve this role by isolating the key components of central skills and understandings, and by describing how those abilities and concepts tend to develop over time…

DNA-encoded chemistry: enabling the deeper sampling of chemical space.

PubMed

Goodnow, Robert A; Dumelin, Christoph E; Keefe, Anthony D

2017-02-01

DNA-encoded chemical library technologies are increasingly being adopted in drug discovery for hit and lead generation. DNA-encoded chemistry enables the exploration of chemical spaces four to five orders of magnitude more deeply than is achievable by traditional high-throughput screening methods. Operation of this technology requires developing a range of capabilities including aqueous synthetic chemistry, building block acquisition, oligonucleotide conjugation, large-scale molecular biological transformations, selection methodologies, PCR, sequencing, sequence data analysis and the analysis of large chemistry spaces. This Review provides an overview of the development and applications of DNA-encoded chemistry, highlighting the challenges and future directions for the use of this technology.

Construction of a robust, large-scale, collaborative database for raw data in computational chemistry: the Collaborative Chemistry Database Tool (CCDBT).

PubMed

Chen, Mingyang; Stott, Amanda C; Li, Shenggang; Dixon, David A

2012-04-01

A robust metadata database called the Collaborative Chemistry Database Tool (CCDBT) for massive amounts of computational chemistry raw data has been designed and implemented. It performs data synchronization and simultaneously extracts the metadata. Computational chemistry data in various formats from different computing sources, software packages, and users can be parsed into uniform metadata for storage in a MySQL database. Parsing is performed by a parsing pyramid, including parsers written for different levels of data types and sets created by the parser loader after loading parser engines and configurations. Copyright © 2011 Elsevier Inc. All rights reserved.

The land-use legacy effect: Towards a mechanistic understanding of time-lagged water quality responses to land use/cover.

PubMed

Martin, Sherry L; Hayes, Daniel B; Kendall, Anthony D; Hyndman, David W

2017-02-01

Numerous studies have linked land use/land cover (LULC) to aquatic ecosystem responses, however only a few have included the dynamics of changing LULC in their analysis. In this study, we explicitly recognize changing LULC by linking mechanistic groundwater flow and travel time models to a historical time series of LULC, creating a land-use legacy map. We then illustrate the utility of legacy maps to explore relationships between dynamic LULC and lake water chemistry. We tested two main concepts about mechanisms linking LULC and lake water chemistry: groundwater pathways are an important mechanism driving legacy effects; and, LULC over multiple spatial scales is more closely related to lake chemistry than LULC over a single spatial scale. We applied statistical models to twelve water chemistry variables, ranging from nutrients to relatively conservative ions, to better understand the roles of biogeochemical reactivity and solubility on connections between LULC and aquatic ecosystem response. Our study illustrates how different areas can have long groundwater pathways that represent different LULC than what can be seen on the landscape today. These groundwater pathways delay the arrival of nutrients and other water quality constituents, thus creating a legacy of historic land uses that eventually reaches surface water. We find that: 1) several water chemistry variables are best fit by legacy LULC while others have a stronger link to current LULC, and 2) single spatial scales of LULC analysis performed worse for most variables. Our novel combination of temporal and spatial scales was the best overall model fit for most variables, including SRP where this model explained 54% of the variation. We show that it is important to explicitly account for temporal and spatial context when linking LULC to ecosystem response. Copyright © 2016. Published by Elsevier B.V.

Chemistry and materials science progress report, FY 1994

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

NONE

1995-07-01

Research is reported in the areas of surface science, fundamentals of the physics and processing of metals, energetic materials, transactinide materials and properties and other indirectly related areas of weapons research.

ASRC Report, 1984-85

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

Not Available

1985-11-01

Research progress is reviewed for: energy and climate; aerobiology and water-air exchange; atmospheric electricity; aerosol science and air pollution; atmospheric chemistry, and cloud physics. A staff directory, bibliography, and awards listing are included. (PSB)

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.

MELCOR/CONTAIN LMR Implementation Report - FY16 Progress.

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

Louie, David; Humphries, Larry L.

2016-11-01

This report describes the progress of the CONTAIN - LMR sodium physics and chemistry models to be implemented in MELCOR 2.1. In the past three years , the implementation included the addition of sodium equations of state and sodium properties from two different sources. The first source is based on the previous work done by Idaho National Laboratory by modifying MELCOR to include liquid lithium equation of state as a working fluid to model the nuclear fusion safety research. The second source uses properties generated for the SIMMER code. The implemented modeling has been tested and results are reported inmore » this document. In addition, the CONTAIN - LMR code was derived from an early version of the CONTAIN code, and many physical models that were developed since this early version of CONTAIN are not available in this early code version. Therefore, CONTAIN 2 has been updated with the sodium models in CONTAIN - LMR as CONTAIN2 - LMR, which may be used to provide code-to-code comparison with CONTAIN - LMR and MELCOR when the sodium chemistry models from CONTAIN - LMR have been completed. Both the spray fire and pool fire chemistry routines from CONTAIN - LMR have been integrated into MELCOR 2.1, and debugging and testing are in progress. Because MELCOR only models the equation of state for liquid and gas phases of the coolant, a modeling gap still exists when dealing with experiments or accident conditions that take place when the ambient temperature is below the freezing point of sodium. An alternative method is under investigation to overcome this gap . We are no longer working on the separate branch from the main branch of MELCOR 2.1 since the major modeling of MELCOR 2.1 has been completed. At the current stage, the newly implemented sodium chemistry models will be a part of the main MELCOR release version (MELCOR 2.2). This report will discuss the accomplishments and issues relating to the implementation. Also, we will report on the planned completion of all remaining tasks in the upcoming FY2017, including the atmospheric chemistry model and sodium - concrete interaction model implementation .« less

History of ``NANO''-Scale VERY EARLY Solid-State (and Liquid-State) Physics/Chemistry/Metallurgy/ Ceramics; Interstitial-Alloys Carbides/Nitrides/Borides/...Powders and Cermets, Rock Shocks, ...

NASA Astrophysics Data System (ADS)

Maiden, Colin; Siegel, Edward

History of ``NANO'': Siegel-Matsubara-Vest-Gregson[Mtls. Sci. and Eng. 8, 6, 323(`71); Physica Status Solidi (a)11,45(`72)] VERY EARLY carbides/nitrides/borides powders/cermets solid-state physics/chemistry/metallurgy/ ceramics FIRST-EVER EXPERIMENTAL NANO-physics/chemistry[1968 ->Physica Status Solidi (a)11,45(`72); and EARLY NANO-``physics''/NANO-``chemistry'' THEORY(after: Kubo(`62)-Matsubara(`60s-`70s)-Fulde (`65) [ref.: Sugano[Microcluster-Physics, Springer('82 `98)

The Future of Stellar Populations Studies in the Milky Way and the Local Group

NASA Astrophysics Data System (ADS)

Majewski, Steven R.

2010-04-01

The last decade has seen enormous progress in understanding the structure of the Milky Way and neighboring galaxies via the production of large-scale digital surveys of the sky like 2MASS and SDSS, as well as specialized, counterpart imaging surveys of other Local Group systems. Apart from providing snaphots of galaxy structure, these “cartographic” surveys lend insights into the formation and evolution of galaxies when supplemented with additional data (e.g., spectroscopy, astrometry) and when referenced to theoretical models and simulations of galaxy evolution. These increasingly sophisticated simulations are making ever more specific predictions about the detailed chemistry and dynamics of stellar populations in galaxies. To fully exploit, test and constrain these theoretical ventures demands similar commitments of observational effort as has been plied into the previous imaging surveys to fill out other dimensions of parameter space with statistically significant intensity. Fortunately the future of large-scale stellar population studies is bright with a number of grand projects on the horizon that collectively will contribute a breathtaking volume of information on individual stars in Local Group galaxies. These projects include: (1) additional imaging surveys, such as Pan-STARRS, SkyMapper and LSST, which, apart from providing deep, multicolor imaging, yield time series data useful for revealing variable stars (including critical standard candles, like RR Lyrae variables) and creating large-scale, deep proper motion catalogs; (2) higher accuracy, space-based astrometric missions, such as Gaia and SIM-Lite, which stand to provide critical, high precision dynamical data on stars in the Milky Way and its satellites; and (3) large-scale spectroscopic surveys provided by RAVE, APOGEE, HERMES, LAMOST, and the Gaia spectrometer, which will yield not only enormous numbers of stellar radial velocities, but extremely comprehensive views of the chemistry of stellar populations. Meanwhile, previously dust-obscured regions of the Milky Way will continue to be systematically exposed via large infrared surveys underway or on the way, such as the various GLIMPSE surveys from Spitzer's IRAC instrument, UKIDSS, APOGEE, JASMINE and WISE.

Fundamental Mechanisms, Predictive Modeling, and Novel Aerospace Applications of Plasma Assisted Combustion. Overview of OSU Research Plan

DTIC Science & Technology

2009-11-04

air, low-temperature plasma chemistry kinetic model Nonequilibrium Thermodynamics Laboratories The Ohio State University • Air plasma model...problems require separate analysis: • Nsec pulse plasma / sheath models cannot incorporate detailed reactive plasma chemistry : too many species ( 100...and reactions ( 1 000)~ ~ , • Detailed plasma chemistry models (quasi-neutral) cannot incorporate repetitive, nsec time scale sheath dynamics and plasma

Relationships between water, otolith, and scale chemistries of westslope cutthroat trout from the Coeur d'Alene River, Idaho: the potential application of hard-part chemistry to describe movements in freshwater

Treesearch

Brian K. Wells; Bruce E. Rieman; James L. Clayton; Donna L. Horan; Cynthia M. Jones

2003-01-01

We quantified Mg:Ca, Mn:Ca, Sr:Ca, and Ba:Ca molar ratios from an area representing the summer 2000 growth season on otoliths and scales from 1-year-old westslope cutthroat trout Oncorhyncus clarki lewisi collected from three streams in the Coeur d'Alene River, Idaho, system. We also quantified Mg:Ca, Sr:Ca, and Ba:Ca molar ratios in the water...

Enabling technologies built on a sonochemical platform: challenges and opportunities.

PubMed

Cintas, Pedro; Tagliapietra, Silvia; Caporaso, Marina; Tabasso, Silvia; Cravotto, Giancarlo

2015-07-01

Scientific and technological progress now occurs at the interface between two or more scientific and technical disciplines while chemistry is intertwined with almost all scientific domains. Complementary and synergistic effects have been found in the overlay between sonochemistry and other enabling technologies such as mechanochemistry, microwave chemistry and flow-chemistry. Although their nature and effects are intrinsically different, these techniques share the ability to significantly activate most chemical processes and peculiar phenomena. These studies offer a comprehensive overview of sonochemistry, provide a better understanding of correlated phenomena (mechanochemical effects, hot spots, etc.), and pave the way for emerging applications which unite hybrid reactors. Copyright © 2014 Elsevier B.V. All rights reserved.

Cellular uptake: lessons from supramolecular organic chemistry.

PubMed

Gasparini, Giulio; Bang, Eun-Kyoung; Montenegro, Javier; Matile, Stefan

2015-07-04

The objective of this Feature Article is to reflect on the importance of established and emerging principles of supramolecular organic chemistry to address one of the most persistent problems in life sciences. The main topic is dynamic covalent chemistry on cell surfaces, particularly disulfide exchange for thiol-mediated uptake. Examples of boronate and hydrazone exchange are added for contrast, comparison and completion. Of equal importance are the discussions of proximity effects in polyions and counterion hopping, and more recent highlights on ring tension and ion pair-π interactions. These lessons from supramolecular organic chemistry apply to cell-penetrating peptides, particularly the origin of "arginine magic" and the "pyrenebutyrate trick," and the currently emerging complementary "disulfide magic" with cell-penetrating poly(disulfide)s. They further extend to the voltage gating of neuronal potassium channels, gene transfection, and the delivery of siRNA. The collected examples illustrate that the input from conceptually innovative chemistry is essential to address the true challenges in biology beyond incremental progress and random screening.

An idealised study of the effects of small scales on chemistry in a two-dimensional turbulent flow.

NASA Astrophysics Data System (ADS)

Chaalal, F. Ait; Bartello, P.; Bourqui, M.

2009-04-01

The non-linear nature of stratospheric chemical reactions makes them sensitive to mixing and diffusion. Most stratospheric Climate-Chemistry Models neglect the effects of sub-grid flow structures on chemistry. Several previous studies have pointed out that such unresolved small scales could significantly affect the chemistry. However this problem has not been thoroughly studied from a theoretical point of view. To fulfill this gap, we investigate the interactions between advection, diffusion and chemistry for a simple bimolecular reaction between two initially unmixed reactants, within the framework of two-dimensional isotropic and homogenous turbulence. This is a highly simplified representation of quasi-isentropic mixing in the stratosphere. Our goal here is to describe and understand how the production rate of the product species is affected by the size of the smallest scales of the tracer field, as determined by the tracer diffusion coefficient ΰ. The spatial average of the prognostic equation for the product's concentration involves the covariance of the reactants. The time evolution of this covariance depends in turn on a dissipative term, and on second and third order chemical terms. The set of equations is not closed and any finite resolution model would need a parameterization of the dissipation and a closure hypothesis on the chemical terms. To study these terms, we perform ensembles of direct numerical simulations using a pseudo-spectral two-dimensional periodic model. The ensembles span different initial conditions of the flow and different tracer diffusion coefficients ΰ. Our results show a strong dependence of the total production on the diffusion coefficient. This production scales like ΰp(t) , where p(t) is a positive decreasing function of time. This scaling is very similar to the one found by Tan et al. (1998) for atmospheric flows on the deactivation of chlorine by nitrogen oxide at the southern edge of the winter time polar vortex. Furthermore, the time derivative of the reactants' covariance is found to be only very weakly dependent on the chemical reaction rate, for both slow and fast chemistries compared to the advection. The variations of the dissipation and of the chemical terms with the reaction speed compensate each other. As a consequence, the calculation of the product's concentration using the covariance of the dissipation without chemistry is a good approximation of the effect of diffusion with chemistry. Reference Tan, DGH; Haynes, PH; MacKenzie, AR; et al., Effects of fluid-dynamical stirring and mixing on the deactivation of stratospheric chlorine, Journal of Geophysical Research-Atmospheres, Volume: 103 Issue: D1 Pages: 1585-1605 (1998).

A study of the factors affecting the attitudes of young female students toward chemistry at the high school level

NASA Astrophysics Data System (ADS)

Banya, Santonino K.

Chemistry is a human endeavor that relies on basic human qualities like creativity, insights, reasoning, and skills. It depends on habits of the mind: skepticism, tolerance of ambiguity, openness to new ideas, intellectual honesty, curiosity, and communication. Young female students begin studying chemistry curiosity; however, when unconvinced, they become skeptical. Researches focused on gender studies have indicated that attitudes toward science education differ between males and females. A declining interest in chemistry and the under representation of females in the chemical science was found (Jacobs, 2000). This study investigated whether self-confidence toward chemistry, the influence of role models, and knowledge about the usefulness of chemistry were affecting the attitudes toward chemistry, of 183 high school young females across the United States. The young female students surveyed, had studied chemistry for at least one year prior to participating in the study during the fall semester of 2003. The schools were randomly selected represented diverse economic backgrounds and geographical locations. Data were obtained using Chemistry Attitude Influencing Factors (CAIF) instrument and from interviews with a focus group of three young female students about the effect of self-confidence toward chemistry, the influence of role models, and knowledge about the usefulness of chemistry on their decision to study chemistry. The CAIF instrument consisted of a 12-items self-confidence questionnaire (ConfiS), 12-items each of the influence of role models (RoMoS) and knowledge about usefulness of chemistry (US) questionnaire. ConfiS was adopted (with permission) from CAEQ (Coll & Dalgety, 2001), and both RoMoS and US were modified from TOSRA (Fraser, 1978), public domain document. The three young female students interviewed, gave detailed responses about their opinions regarding self-confidence toward chemistry, the influence of role models, and knowledge about the usefulness of chemistry on their attitudes toward the study of chemistry. Both quantitative (a Likert-type Scale questionnaire) and qualitative (open-ended questions) items were used to investigate the views of young female students. Results of the survey were analysed using a correlation test. Significant differences were found in the Likert-type scale scores, providing evidences supporting literature that suggests, self-confidence toward chemistry, the influence of role models, and knowledge about the usefulness of chemistry affect the decision of young female students about the study of chemistry. Interview responses corroborated the results from the survey. Strategies for addressing the problems and recommendations for further studies have been suggested.

Pim-1: A Molecular Target to Modulate Cellular Resistance to Therapy in Prostate Cancer

DTIC Science & Technology

2007-10-01

submitted to the Journal of Biological Chemistry . BODY We will outline our progress through reference to the specific aims described above. The first... Chemistry (see manuscript in appendix). The goal of specific aim #2 was to define pathways through which the PIM1 kinase could activate NFkB...or with three other flavonoids , has been determined. We have also shown that quercetagetin is able to inhibit the activity of the PIM1 kinase in

Evaluation of formation water chemistry and scale prediction: Bakken Shale

DOE PAGES

Thyne, Geoffrey; Brady, Patrick

2016-10-24

Determination of in situ formation water chemistry is an essential component of reservoir management. This study details the use of thermodynamic computer models to calculate reservoir pH and restore produced water analyses for prediction of scale formation. Bakken produced water samples were restored to formation conditions and calculations of scale formation performed. In situ pH is controlled by feldspar-clay equilibria. Calcite scale is readily formed due to changes in pH during pressure drop from in situ to surface conditions. The formation of anhydrite and halite scale, which has been observed, was predicted only for the most saline samples. Finally, inmore » addition, the formation of anhydrite and/or halite may be related to the localized conditions of increased salinity as water is partitioned into the gas phase during production.« less

Dynamic nuclear magnetic resonance field sensing with part-per-trillion resolution

NASA Astrophysics Data System (ADS)

Gross, Simon; Barmet, Christoph; Dietrich, Benjamin E.; Brunner, David O.; Schmid, Thomas; Pruessmann, Klaas P.

2016-12-01

High-field magnets of up to tens of teslas in strength advance applications in physics, chemistry and the life sciences. However, progress in generating such high fields has not been matched by corresponding advances in magnetic field measurement. Based mostly on nuclear magnetic resonance, dynamic high-field magnetometry is currently limited to resolutions in the nanotesla range. Here we report a concerted approach involving tailored materials, magnetostatics and detection electronics to enhance the resolution of nuclear magnetic resonance sensing by three orders of magnitude. The relative sensitivity thus achieved amounts to 1 part per trillion (10-12). To exemplify this capability we demonstrate the direct detection and relaxometry of nuclear polarization and real-time recording of dynamic susceptibility effects related to human heart function. Enhanced high-field magnetometry will generally permit a fresh look at magnetic phenomena that scale with field strength. It also promises to facilitate the development and operation of high-field magnets.

Quantum Mechanical Metric for Internal Cohesion in Cement Crystals

PubMed Central

Dharmawardhana, C. C.; Misra, A.; Ching, Wai-Yim

2014-01-01

Calcium silicate hydrate (CSH) is the main binding phase of Portland cement, the single most important structural material in use worldwide. Due to the complex structure and chemistry of CSH at various length scales, the focus has progressively turned towards its atomic level comprehension. We study electronic structure and bonding of a large subset of the known CSH minerals. Our results reveal a wide range of contributions from each type of bonding, especially hydrogen bonding, which should enable critical analysis of spectroscopic measurements and construction of realistic C-S-H models. We find the total bond order density (TBOD) as the ideal overall metric for assessing crystal cohesion of these complex materials and should replace conventional measures such as Ca:Si ratio. A rarely known orthorhombic phase Suolunite is found to have higher cohesion (TBOD) in comparison to Jennite and Tobermorite, which are considered the backbone of hydrated Portland cement. PMID:25476741

Quantifying the origins of life on a planetary scale.

PubMed

Scharf, Caleb; Cronin, Leroy

2016-07-19

A simple, heuristic formula with parallels to the Drake Equation is introduced to help focus discussion on open questions for the origins of life in a planetary context. This approach indicates a number of areas where quantitative progress can be made on parameter estimation for determining origins of life probabilities, based on constraints from Bayesian approaches. We discuss a variety of "microscale" factors and their role in determining "macroscale" abiogenesis probabilities on suitable planets. We also propose that impact ejecta exchange between planets with parallel chemistries and chemical evolution could in principle amplify the development of molecular complexity and abiogenesis probabilities. This amplification could be very significant, and both bias our conclusions about abiogenesis probabilities based on the Earth and provide a major source of variance in the probability of life arising in planetary systems. We use our heuristic formula to suggest a number of observational routes for improving constraints on origins of life probabilities.

Quantifying the origins of life on a planetary scale

NASA Astrophysics Data System (ADS)

Scharf, Caleb; Cronin, Leroy

2016-07-01

A simple, heuristic formula with parallels to the Drake Equation is introduced to help focus discussion on open questions for the origins of life in a planetary context. This approach indicates a number of areas where quantitative progress can be made on parameter estimation for determining origins of life probabilities, based on constraints from Bayesian approaches. We discuss a variety of “microscale” factors and their role in determining “macroscale” abiogenesis probabilities on suitable planets. We also propose that impact ejecta exchange between planets with parallel chemistries and chemical evolution could in principle amplify the development of molecular complexity and abiogenesis probabilities. This amplification could be very significant, and both bias our conclusions about abiogenesis probabilities based on the Earth and provide a major source of variance in the probability of life arising in planetary systems. We use our heuristic formula to suggest a number of observational routes for improving constraints on origins of life probabilities.

Volcanic ash-based geopolymer cements/concretes: the current state of the art and perspectives.

PubMed

Djobo, Jean Noël Yankwa; Elimbi, Antoine; Tchakouté, Hervé Kouamo; Kumar, Sanjay

2017-02-01

The progress achieved with the use of volcanic ash for geopolymer synthesis has been critically reviewed in this paper. This consists of an overview of mineralogy and chemistry of volcanic ash. The role of chemical composition and mineral contents of volcanic ash on their reactivity during geopolymerization reaction and, consequently, mechanical properties have been accessed. An attempt has been made to establish a relationship between synthesis factors and final properties. A critical assessment of some synthesis conditions has been addressed and some practical recommendations given along with suggestions of future works that have to be done. All this has shown that there are still many works such as durability tests (carbonation, freeze-thaw, resistance, etc.), life cycle analysis, etc. that need to be done in order to satisfy both suitability and sustainability criteria for a large-scale or industrial application.

Nanostructured cerium oxide: preparation, characterization, and application in energy and environmental catalysis

DOE PAGES

Tang, Wen-Xiang; Gao, Pu-Xian

2016-11-10

Nanostructured cerium oxide (CeO 2) with outstanding physical and chemical properties has attracted extensive interests over the past few decades in environment and energy-related applications. With controllable synthesis of nanostructured CeO 2, much more features were technologically brought out from defect chemistry to structure-derived effects. This paper highlights recent progress on the synthesis and characterization of nanostructured ceria-based materials as well as the traditional and new applications. Specifically, several typical applications based on the desired ceria nanostructures are focused to showcase the importance of nanostructure-derived effects. Moreover, some challenges and perspectives on the nanostructured ceria are presented, such as defectsmore » controlling and retainment, scale-up fabrication, and monolithic devices. Hopefully, this paper can provide an improved understanding of nanostructured CeO 2 and offer new opportunities to promote the further research and applications in the future.« less

ECUT: Energy Conversion and Utilization Technologies program. Heterogeneous catalysis modeling program concept

NASA Technical Reports Server (NTRS)

Voecks, G. E.

1983-01-01

Insufficient theoretical definition of heterogeneous catalysts is the major difficulty confronting industrial suppliers who seek catalyst systems which are more active, selective, and stable than those currently available. In contrast, progress was made in tailoring homogeneous catalysts to specific reactions because more is known about the reaction intermediates promoted and/or stabilized by these catalysts during the course of reaction. However, modeling heterogeneous catalysts on a microscopic scale requires compiling and verifying complex information on reaction intermediates and pathways. This can be achieved by adapting homogeneous catalyzed reaction intermediate species, applying theoretical quantum chemistry and computer technology, and developing a better understanding of heterogeneous catalyst system environments. Research in microscopic reaction modeling is now at a stage where computer modeling, supported by physical experimental verification, could provide information about the dynamics of the reactions that will lead to designing supported catalysts with improved selectivity and stability.

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.

Changes in peat chemistry associated with permafrost thaw increase greenhouse gas production

PubMed Central

Hodgkins, Suzanne B.; Tfaily, Malak M.; McCalley, Carmody K.; Logan, Tyler A.; Crill, Patrick M.; Saleska, Scott R.; Rich, Virginia I.; Chanton, Jeffrey P.

2014-01-01

Carbon release due to permafrost thaw represents a potentially major positive climate change feedback. The magnitude of carbon loss and the proportion lost as methane (CH4) vs. carbon dioxide (CO2) depend on factors including temperature, mobilization of previously frozen carbon, hydrology, and changes in organic matter chemistry associated with environmental responses to thaw. While the first three of these effects are relatively well understood, the effect of organic matter chemistry remains largely unstudied. To address this gap, we examined the biogeochemistry of peat and dissolved organic matter (DOM) along a ∼40-y permafrost thaw progression from recently- to fully thawed sites in Stordalen Mire (68.35°N, 19.05°E), a thawing peat plateau in northern Sweden. Thaw-induced subsidence and the resulting inundation along this progression led to succession in vegetation types accompanied by an evolution in organic matter chemistry. Peat C/N ratios decreased whereas humification rates increased, and DOM shifted toward lower molecular weight compounds with lower aromaticity, lower organic oxygen content, and more abundant microbially produced compounds. Corresponding changes in decomposition along this gradient included increasing CH4 and CO2 production potentials, higher relative CH4/CO2 ratios, and a shift in CH4 production pathway from CO2 reduction to acetate cleavage. These results imply that subsidence and thermokarst-associated increases in organic matter lability cause shifts in biogeochemical processes toward faster decomposition with an increasing proportion of carbon released as CH4. This impact of permafrost thaw on organic matter chemistry could intensify the predicted climate feedbacks of increasing temperatures, permafrost carbon mobilization, and hydrologic changes. PMID:24711402

Description and Evaluation of IAP-AACM: A Global-regional Aerosol Chemistry Model for the Earth System Model CAS-ESM

NASA Astrophysics Data System (ADS)

Wei, Y.; Chen, X.

2017-12-01

We present a first description and evaluation of the IAP Atmospheric Aerosol Chemistry Model (IAP-AACM) which has been integrated into the earth system model CAS-ESM. In this way it is possible to research into interaction of clouds and aerosol by its two-way coupling with the IAP Atmospheric General Circulation Model (IAP-AGCM). The model has a nested global-regional grid based on the Global Environmental Atmospheric Transport Model (GEATM) and the Nested Air Quality Prediction Modeling System (NAQPMS). The AACM provides two optional gas chemistry schemes, the CBM-Z gas chemistry as well as a sulfur oxidize box designed specifically for the CAS-ESM. Now the model driven by AGCM has been applied to a 1-year simulation of tropospheric chemistry both on global and regional scales for 2014, and been evaluated against various observation datasets, including aerosol precursor gas concentration, aerosol mass and number concentrations. Furthermore, global budgets in AACM are compared with other global aerosol models. Generally, the AACM simulations are within the range of other global aerosol model predictions, and the model has a reasonable agreement with observations of gases and particles concentration both on global and regional scales.

Standardization of fluorine-18 manufacturing processes: new scientific challenges for PET.

PubMed

Hjelstuen, Ole K; Svadberg, Anders; Olberg, Dag E; Rosser, Mark

2011-08-01

In [(18)F]fluoride chemistry, the minute amounts of radioactivity taking part in a radiolabeling reaction are easily outnumbered by other reactants. Surface areas become comparably larger and more influential than in standard fluorine chemistry, while leachables, extractables, and other components that normally are considered small impurities can have a considerable influence on the efficiency of the reaction. A number of techniques exist to give sufficient (18)F-tracer for a study in a pre-clinical or clinical system, but the chemical and pharmaceutical understanding has significant gaps when it comes to scaling up or making the reaction more efficient. Automation and standardization of [(18)F]fluoride PET tracers is a prerequisite for reproducible manufacturing across multiple PET centers. So far, large-scale, multi-site manufacture has been established only for [(18)F]FDG, but several new tracers are emerging. In general terms, this transition from small- to large-scale production has disclosed several scientific challenges that need to be addressed. There are still areas of limited knowledge in the fundamental [(18)F]fluoride chemistry. The role of pharmaceutical factors that could influence the (18)F-radiosynthesis and the gaps in precise chemistry knowledge are discussed in this review based on a normal synthesis pattern. Copyright © 2011 Elsevier B.V. All rights reserved.

From transistor to trapped-ion computers for quantum chemistry.

PubMed

Yung, M-H; Casanova, J; Mezzacapo, A; McClean, J; Lamata, L; Aspuru-Guzik, A; Solano, E

2014-01-07

Over the last few decades, quantum chemistry has progressed through the development of computational methods based on modern digital computers. However, these methods can hardly fulfill the exponentially-growing resource requirements when applied to large quantum systems. As pointed out by Feynman, this restriction is intrinsic to all computational models based on classical physics. Recently, the rapid advancement of trapped-ion technologies has opened new possibilities for quantum control and quantum simulations. Here, we present an efficient toolkit that exploits both the internal and motional degrees of freedom of trapped ions for solving problems in quantum chemistry, including molecular electronic structure, molecular dynamics, and vibronic coupling. We focus on applications that go beyond the capacity of classical computers, but may be realizable on state-of-the-art trapped-ion systems. These results allow us to envision a new paradigm of quantum chemistry that shifts from the current transistor to a near-future trapped-ion-based technology.

Inner-shell chemistry under high pressure

NASA Astrophysics Data System (ADS)

Miao, Maosheng; Botana, Jorge; Pravica, Michael; Sneed, Daniel; Park, Changyong

2017-05-01

Chemistry at ambient conditions has implicit boundaries rooted in the atomic shell structure: the inner-shell electrons and the unoccupied outer-shell orbitals do not contribute as the major component to chemical reactions and in chemical bonds. These general rules govern our understanding of chemical structures and reactions. We review the recent progresses in high-pressure chemistry demonstrating that the above rules can be violated under extreme conditions. Using a first principles computation method and crystal structure search algorithm, we demonstrate that stable compounds involving inner shell electrons such as CsF3, CsF5, HgF3, and HgF4 can form under high external pressure and may present exotic properties. We also discuss experimental studies that have sought to confirm these predictions. Employing our recently developed hard X-ray photochemistry methods in a diamond anvil cell, we show promising early results toward realizing inner shell chemistry experimentally.

From transistor to trapped-ion computers for quantum chemistry

PubMed Central

Yung, M.-H.; Casanova, J.; Mezzacapo, A.; McClean, J.; Lamata, L.; Aspuru-Guzik, A.; Solano, E.

2014-01-01

Over the last few decades, quantum chemistry has progressed through the development of computational methods based on modern digital computers. However, these methods can hardly fulfill the exponentially-growing resource requirements when applied to large quantum systems. As pointed out by Feynman, this restriction is intrinsic to all computational models based on classical physics. Recently, the rapid advancement of trapped-ion technologies has opened new possibilities for quantum control and quantum simulations. Here, we present an efficient toolkit that exploits both the internal and motional degrees of freedom of trapped ions for solving problems in quantum chemistry, including molecular electronic structure, molecular dynamics, and vibronic coupling. We focus on applications that go beyond the capacity of classical computers, but may be realizable on state-of-the-art trapped-ion systems. These results allow us to envision a new paradigm of quantum chemistry that shifts from the current transistor to a near-future trapped-ion-based technology. PMID:24395054

From lithium to sodium: cell chemistry of room temperature sodium–air and sodium–sulfur batteries

PubMed Central

Hartmann, Pascal; Bender, Conrad L; Busche, Martin; Eufinger, Christine

2015-01-01

Summary Research devoted to room temperature lithium–sulfur (Li/S8) and lithium–oxygen (Li/O2) batteries has significantly increased over the past ten years. The race to develop such cell systems is mainly motivated by the very high theoretical energy density and the abundance of sulfur and oxygen. The cell chemistry, however, is complex, and progress toward practical device development remains hampered by some fundamental key issues, which are currently being tackled by numerous approaches. Quite surprisingly, not much is known about the analogous sodium-based battery systems, although the already commercialized, high-temperature Na/S8 and Na/NiCl2 batteries suggest that a rechargeable battery based on sodium is feasible on a large scale. Moreover, the natural abundance of sodium is an attractive benefit for the development of batteries based on low cost components. This review provides a summary of the state-of-the-art knowledge on lithium–sulfur and lithium–oxygen batteries and a direct comparison with the analogous sodium systems. The general properties, major benefits and challenges, recent strategies for performance improvements and general guidelines for further development are summarized and critically discussed. In general, the substitution of lithium for sodium has a strong impact on the overall properties of the cell reaction and differences in ion transport, phase stability, electrode potential, energy density, etc. can be thus expected. Whether these differences will benefit a more reversible cell chemistry is still an open question, but some of the first reports on room temperature Na/S8 and Na/O2 cells already show some exciting differences as compared to the established Li/S8 and Li/O2 systems. PMID:25977873

From lithium to sodium: cell chemistry of room temperature sodium-air and sodium-sulfur batteries.

PubMed

Adelhelm, Philipp; Hartmann, Pascal; Bender, Conrad L; Busche, Martin; Eufinger, Christine; Janek, Juergen

2015-01-01

Research devoted to room temperature lithium-sulfur (Li/S8) and lithium-oxygen (Li/O2) batteries has significantly increased over the past ten years. The race to develop such cell systems is mainly motivated by the very high theoretical energy density and the abundance of sulfur and oxygen. The cell chemistry, however, is complex, and progress toward practical device development remains hampered by some fundamental key issues, which are currently being tackled by numerous approaches. Quite surprisingly, not much is known about the analogous sodium-based battery systems, although the already commercialized, high-temperature Na/S8 and Na/NiCl2 batteries suggest that a rechargeable battery based on sodium is feasible on a large scale. Moreover, the natural abundance of sodium is an attractive benefit for the development of batteries based on low cost components. This review provides a summary of the state-of-the-art knowledge on lithium-sulfur and lithium-oxygen batteries and a direct comparison with the analogous sodium systems. The general properties, major benefits and challenges, recent strategies for performance improvements and general guidelines for further development are summarized and critically discussed. In general, the substitution of lithium for sodium has a strong impact on the overall properties of the cell reaction and differences in ion transport, phase stability, electrode potential, energy density, etc. can be thus expected. Whether these differences will benefit a more reversible cell chemistry is still an open question, but some of the first reports on room temperature Na/S8 and Na/O2 cells already show some exciting differences as compared to the established Li/S8 and Li/O2 systems.

What is What in the Nanoworld: A Handbook on Nanoscience and Nanotechnology

NASA Astrophysics Data System (ADS)

Borisenko, Victor E.; Ossicini, Stefano

2004-10-01

This introductory, reference handbook summarizes the terms and definitions, most important phenomena, and regulations discovered in the physics, chemistry, technology, and application of nanostructures. These nanostructures are typically inorganic and organic structures at the atomic scale. Fast progressing nanoelectronics and optoelectronics, molecular electronics and spintronics, nanotechnology and quantum processing of information, are of strategic importance for the information society of the 21st century. The short form of information taken from textbooks, special encyclopedias, recent original books and papers provides fast support in understanding "old" and new terms of nanoscience and technology widely used in scientific literature on recent developments. Such support is indeed important when one reads a scientific paper presenting new results in nanoscience. A representative collection of fundamental terms and definitions from quantum physics, and quantum chemistry, special mathematics, organic and inorganic chemistry, solid state physics, material science and technology accompanies recommended second sources (books, reviews, websites) for an extended study of a subject. Each entry interprets the term or definition under consideration and briefly presents main features of the phenomena behind it. Additional information in the form of notes ("First described in: ?", "Recognition: ?", "More details in: ?") supplements entries and gives a historical retrospective of the subject with reference to further sources. Ideal for answering questions related to unknown terms and definitions of undergraduate and Ph.D. students studying the physics of low-dimensional structures, nanoelectronics, nanotechnology. The handbook provides fast support, when one likes to know or to remind the essence of a scientific term, especially when it contains a personal name in its title, like in terms "Anderson localization", "Aharonov-Bohm effect", "Bose-Einstein condensate", e.t.c. More than 1000 entries, from a few sentences to a page in length.

Impact of continuous flow chemistry in the synthesis of natural products and active pharmaceutical ingredients.

PubMed

Souza, Juliana M DE; Galaverna, Renan; Souza, Aline A N DE; Brocksom, Timothy J; Pastre, Julio C; Souza, Rodrigo O M A DE; Oliveira, Kleber T DE

2018-01-01

We present a comprehensive review of the advent and impact of continuous flow chemistry with regard to the synthesis of natural products and drugs, important pharmaceutical products and definitely responsible for a revolution in modern healthcare. We detail the beginnings of modern drugs and the large scale batch mode of production, both chemical and microbiological. The introduction of modern continuous flow chemistry is then presented, both as a technological tool for enabling organic chemistry, and as a fundamental research endeavor. This part details the syntheses of bioactive natural products and commercial drugs.

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...

Chlor-Alkali Industry: A Laboratory Scale Approach

ERIC Educational Resources Information Center

Sanchez-Sanchez, C. M.; Exposito, E.; Frias-Ferrer, A.; Gonzalez-Garaia, J.; Monthiel, V.; Aldaz, A.

2004-01-01

A laboratory experiment for students in the last year of degree program in chemical engineering, chemistry, or industrial chemistry is presented. It models the chlor-alkali process, one of the most important industrial applications of electrochemical technology and the second largest industrial consumer of electricity after aluminium industry.

Assessing the Effect of Web-Based Learning Tools on Student Understanding of Stoichiometry Using Knowledge Space Theory

ERIC Educational Resources Information Center

Arasasingham, Ramesh D.; Taagepera, Mare; Potter, Frank; Martorell, Ingrid; Lonjers, Stacy

2005-01-01

Student achievement in web-based learning tools is assessed by using in-class examination, pretests, and posttests. The study reveals that using mastering chemistry web software in large-scale instruction provides an overall benefit to introductory chemistry students.

Impact of isoprene and nitrogen oxides on O3 chemistry at the local and the regional scale : the ESCOMPTE experiment

NASA Astrophysics Data System (ADS)

Cortinovis, J.; Solmon, F.; Personne, E.; Serça, D.; Rosset, R.

2003-04-01

Concentrations of nitrogen oxides (NOx = NO+NO2) and volatile organic compounds (VOCs) play a crucial role in the atmospheric chemistry through the production-destruction of tropospheric O3. In rural areas, NOx concentrations are much lower than in urban areas, whereas VOCs emissions can be relatively high. This is due to a relative longer residence time of VOCs, and to the substantial contribution of Biogenic VOCs (BVOCs) representing more than 85% of all the VOCs emitted at the Earth surface (half of it being isoprene). For these reasons, O3 production in rural areas is most of the time NOx-limited. Taking into account biogenic emissions of isoprene in global scale atmospheric chemistry modeling adds from 10 to 40% to the ozone produced when compared to the same simulation without isoprene. This suggests that BVOCs and NOx emissions must be accounted for in models of atmospheric pollution forecasting at local and regional scales. In this study, we present a sensitivity analysis on the impact of the isoprene and nitrogen oxides emissions at the local and the regional scale. This study is done from data collected during the ESCOMPTE campaign which took place in June and July 2001 in the Marseille region (Southwest France) characterized by both strong natural and anthropogenic sources of trace gases. Isoprene emission experimental data from a Quercus Pubescens Mediterranean forest are used to constrain the 1Dz Soil-Vegetation-Atmospheric-Transfer ISBA model. This SVAT is used in the 3D MESO-NH-Chemistry model to simulate scenarios of pollution at the regional scale including the measured biogenic source for isoprene, and GENEMIS anthropogenic sources for other trace gases. To focus on the chemistry aspect of these simulations, the atmospheric dynamics are set to an "ideal" configuration. We have investigated the impact of the relative position and distance between the biogenic and anthropogenic sources on the O3 budget. According to this, and to the intensity of the anthropogenic sources, isoprene emissions impact can become relatively significant in terms of O3 concentrations. O3 production is clearly linked with the different photochemical regime, with limitations for high COV:NOx (>20 -NOx limited) and low (<4 -COV limited) ratios. We performed an other sensitivity analysis on biogenic NOx emissions from crops, and their impact on O3 budget using a 1Dz model SURFATM. This model is based on an approach describing atmospheric exchanges with resistances (Choudhury and Monteith, 1988 ; Nemitz, 1998). Similarly to the ISBA scheme, SURFATM simulates the surface energy budget and the atmosphere-biosphere exchange of chemical species. We developed the model by including the basic NOx-O3 chemistry above and below the canopy. Ozone fluxes were simulated by the model constrained with ESCOMPTE experimental data performed in a maize field. The more detailed description of vegetation, and the inclusion of the chemistry scheme allowed us to have a better representation of ozone fluxes at the canopy scale. SURFATM will then be used in MESO-NH-Chemistry to simulate the interaction between a rural and an urban (or industrial) plume, as we did for isoprene. The last step will be to include the biogenic sources for isoprene and nitrogen oxides, and to perform new scenarios of pollution at the local or regional scale.

Temporal stability and rates of post-depositional change in geochemical signatures of brown trout Salmo trutta scales.

PubMed

Ryan, D; Shephard, S; Kelly, F L

2016-09-01

This study investigates temporal stability in the scale microchemistry of brown trout Salmo trutta in feeder streams of a large heterogeneous lake catchment and rates of change after migration into the lake. Laser-ablation inductively coupled plasma mass spectrometry was used to quantify the elemental concentrations of Na, Mg, Mn, Cu, Zn, Ba and Sr in archived (1997-2002) scales of juvenile S. trutta collected from six major feeder streams of Lough Mask, County Mayo, Ireland. Water-element Ca ratios within these streams were determined for the fish sampling period and for a later period (2013-2015). Salmo trutta scale Sr and Ba concentrations were significantly (P < 0·05) correlated with stream water sample Sr:Ca and Ba:Ca ratios respectively from both periods, indicating multi-annual stability in scale and water-elemental signatures. Discriminant analysis of scale chemistries correctly classified 91% of sampled juvenile S. trutta to their stream of origin using a cross-validated classification model. This model was used to test whether assumed post-depositional change in scale element concentrations reduced correct natal stream classification of S. trutta in successive years after migration into Lough Mask. Fish residing in the lake for 1-3 years could be reliably classified to their most likely natal stream, but the probability of correct classification diminished strongly with longer lake residence. Use of scale chemistry to identify natal streams of lake S. trutta should focus on recent migrants, but may not require contemporary water chemistry data. © 2016 The Fisheries Society of the British Isles.

Progressive enrichment of arc magmas caused by the subduction of seamounts under Nishinoshima volcano, Izu-Bonin Arc, Japan

NASA Astrophysics Data System (ADS)

Sano, Takashi; Shirao, Motomaro; Tani, Kenichiro; Tsutsumi, Yukiyasu; Kiyokawa, Shoichi; Fujii, Toshitsugu

2016-06-01

The chemical composition of intraplate seamounts is distinct from normal seafloor material, meaning that the subduction of seamounts at a convergent margin can cause a change in the chemistry of the mantle wedge and associated arc magmas. Nishinoshima, a volcanic island in the Izu-Bonin Arc of Japan, has been erupting continuously over the past 2 years, providing an ideal opportunity to examine the effect of seamount subduction on the chemistry of arc magmas. Our research is based on the whole-rock geochemistry and the chemistry of minerals within lavas and air-fall scoria from Nishinoshima that were erupted before 1702, in 1973-1974, and in 2014. The mineral phases within the analyzed samples crystallized under hydrous conditions (H2O = 3-4 wt.%) at temperatures of 970 °C-990 °C in a shallow (3-6 km depth) magma chamber. Trace element data indicate that the recently erupted Nishinoshima volcanics are much less depleted in the high field strength elements (Nb, Ta, Zr, Hf) than other volcanics within the Izu-Bonin Arc. In addition, the level of enrichment in the Nishinoshima magmas has increased in recent years, probably due to the addition of material from HIMU-enriched (i.e., high Nb/Zr and Ta/Hf) seamounts on the Pacific Plate, which is being subducted westwards beneath the Philippine Sea Plate. This suggests that the chemistry of scoria from Nishinoshima volcano records the progressive addition of components derived from subducted seamounts.

Hot mill process parameters impacting on hot mill tertiary scale formation

NASA Astrophysics Data System (ADS)

Kennedy, Jonathan Ian

For high end steel applications surface quality is paramount to deliver a suitable product. A major cause of surface quality issues is from the formation of tertiary scale. The scale formation depends on numerous factors such as thermo-mechanical processing routes, chemical composition, thickness and rolls used. This thesis utilises a collection of data mining techniques to better understand the influence of Hot Mill process parameters on scale formation at Port Talbot Hot Strip Mill in South Wales. The dataset to which these data mining techniques were applied was carefully chosen to reduce process variation. There are several main factors that were considered to minimise this variability including time period, grade and gauge investigated. The following data mining techniques were chosen to investigate this dataset: Partial Least Squares (PLS); Logit Analysis; Principle Component Analysis (PCA); Multinomial Logistical Regression (MLR); Adaptive Neuro Inference Fuzzy Systems (ANFIS). The analysis indicated that the most significant variable for scale formation is the temperature entering the finishing mill. If the temperature is controlled on entering the finishing mill scale will not be formed. Values greater than 1070 °C for the average Roughing Mill and above 1050 °C for the average Crop Shear temperature are considered high, with values greater than this increasing the chance of scale formation. As the temperature increases more scale suppression measures are required to limit scale formation, with high temperatures more likely to generate a greater amount of scale even with fully functional scale suppression systems in place. Chemistry is also a significant factor in scale formation, with Phosphorus being the most significant of the chemistry variables. It is recommended that the chemistry specification for Phosphorus be limited to a maximum value of 0.015 % rather than 0.020 % to limit scale formation. Slabs with higher values should be treated with particular care when being processed through the Hot Mill to limit scale formation.

UT/LS chemistry and transport

DOT National Transportation Integrated Search

2008-01-25

This SSWP summarizes important results in key areas since the last major aircraft impacts assessment [IPCC 1999]. Significant progress has been made in the areas of: Measurements of emissions of chemi-ions, NOx, and trace organic species from aircraf...

High pressure jet flame numerical analysis of CO emissions by means of the flamelet generated manifolds technique

NASA Astrophysics Data System (ADS)

Donini, A.; Martin, S. M.; Bastiaans, R. J. M.; van Oijen, J. A.; de Goey, L. P. H.

2013-10-01

In the present paper a computational analysis of a high pressure confined premixed turbulent methane/air jet flames is presented. In this scope, chemistry is reduced by the use of the Flamelet Generated Manifold method [1] and the fluid flow is modeled in an LES and RANS context. The reaction evolution is described by the reaction progress variable, the heat loss is described by the enthalpy and the turbulence effect on the reaction is represented by the progress variable variance. The interaction between chemistry and turbulence is considered through a presumed probability density function (PDF) approach. The use of FGM as a combustion model shows that combustion features at gas turbine conditions can be satisfactorily reproduced with a reasonable computational effort. Furthermore, the present analysis indicates that the physical and chemical processes controlling carbon monoxide (CO) emissions can be captured only by means of unsteady simulations.

Composition and chemistry of Titan's thermosphere and ionosphere.

PubMed

Vuitton, V; Yelle, R V; Lavvas, P

2009-02-28

Titan has long been known to harbour the richest atmospheric chemistry in the Solar System. Until recently, it had been believed that complex hydrocarbons and nitriles were produced through neutral chemistry that would eventually lead to the formation of micrometre sized organic aerosols. However, recent measurements by the Cassini spacecraft are drastically changing our understanding of Titan's chemistry. The Ion and Neutral Mass Spectrometer (INMS) and the Cassini Plasma Spectrometer (CAPS) revealed an extraordinary complex ionospheric composition. INMS detected roughly 50 positive ions with m/z<100 and a density higher than 0.1cm-3. CAPS provided evidence for heavy (up to 350amu) positively and negatively charged (up to 4000amu) ions. These observations all indicate that Titan's ionospheric chemistry is incredibly complex and that molecular growth starts in the upper atmosphere rather than at lower altitude. Here, we review the recent progress made on ionospheric chemistry. The presence of heavy neutrals in the upper atmosphere has been inferred as a direct consequence of the presence of complex positive ions. Benzene (C6H6) is created by ion chemistry at high altitudes and its main photolysis product, the phenyl radical (C6H5), is at the origin of the formation of aromatic species at lower altitude.

Spectroscopic Studies of Pre-Biotic Carbon Chemistry

NASA Technical Reports Server (NTRS)

Blake, Geoffrey A.

2002-01-01

As described in the original proposal and in our progress reports, research in the Blake group supported by the Exobiology program seeks to understand the pre-biotic chemistry of carbon along with that of other first- and second-row elements from the earliest stages of star formation through the development of planetary systems. The major tool used is spectroscopy, and the program has observational, laboratory, and theoretical components. The observational and theoretical programs are concerned primarily with a quantitative assessment of the chemical budgets of the biogenic elements in star-forming molecular cloud cores, while the laboratory work is focused on the complex species that characterize the prebiotic chemistry of carbon. We outline below our results over the past two years acquired, in part, with Exobiology support.

Chemistry in protoplanetary disks

NASA Astrophysics Data System (ADS)

Semenov, D. A.

2012-01-01

In this lecture I discuss recent progress in the understanding of the chemical evolution of protoplanetary disks that resemble our Solar system during the first ten million years. At the verge of planet formation, strong variations of temperature, density, and radiation intensities in these disks lead to a layered chemical structure. In hot, dilute and heavily irradiated atmosphere only simple radicals, atoms, and atomic ions can survive, formed and destroyed by gas-phase processes. Beneath the atmosphere a partly UV-shielded, warm molecular layer is located, where high-energy radiation drives rich chemistry, both in the gas phase and on dust surfaces. In a cold, dense, dark disk midplane many molecules are frozen out, forming thick icy mantles where surface chemistry is active and where complex (organic) species are synthesized.

Developing a Scale to Measure Students' Attitudes toward Chemistry Lessons

ERIC Educational Resources Information Center

Cheung, Derek

2009-01-01

Students' attitudes toward chemistry lessons in school are important dependent variables in curriculum evaluation. Although a variety of instruments have been developed by researchers to evaluate student attitudes, they are plagued with problems such as the lack of theoretical rationale and of empirical evidence to support the construct validity…

Microscale and Compact Scale Chemistry in South Africa

ERIC Educational Resources Information Center

Taylor, Warwick

2011-01-01

Reduced costs and greater time efficiency are often quoted among the main benefits of microscale chemistry. Do these benefits outweigh some of the limitations and difficulties faced in terms of students needing to develop new manipulation skills, and teachers requiring training in terms of implementation and management? This article describes a…

Influence of the choice of gas-phase mechanism on predictions of key gaseous pollutants during the AQMEII phase-2 intercomparison

EPA Science Inventory

The formulations of tropospheric gas-phase chemistry (“mechanisms”)used in the regional-scale chemistry-transport models participating in theAir Quality Modelling Evaluation International Initiative (AQMEII) Phase2 are intercompared by the means of box model studies. Simulations ...

Modelling alkali metal emissions in large-eddy simulation of a preheated pulverised-coal turbulent jet flame using tabulated chemistry

NASA Astrophysics Data System (ADS)

Wan, Kaidi; Xia, Jun; Vervisch, Luc; Liu, Yingzu; Wang, Zhihua; Cen, Kefa

2018-03-01

The numerical modelling of alkali metal reacting dynamics in turbulent pulverised-coal combustion is discussed using tabulated sodium chemistry in large eddy simulation (LES). A lookup table is constructed from a detailed sodium chemistry mechanism including five sodium species, i.e. Na, NaO, NaO2, NaOH and Na2O2H2, and 24 elementary reactions. This sodium chemistry table contains four coordinates, i.e. the equivalence ratio, the mass fraction of the sodium element, the gas-phase temperature, and a progress variable. The table is first validated against the detailed sodium chemistry mechanism by zero-dimensional simulations. Then, LES of a turbulent pulverised-coal jet flame is performed and major coal-flame parameters compared against experiments. The chemical percolation devolatilisation (CPD) model and the partially stirred reactor (PaSR) model are employed to predict coal pyrolysis and gas-phase combustion, respectively. The response of the five sodium species in the pulverised-coal jet flame is subsequently examined. Finally, a systematic global sensitivity analysis of the sodium lookup table is performed and the accuracy of the proposed tabulated sodium chemistry approach has been calibrated.

Discovery of novel anti-HIV agents via Cu(I)-catalyzed azide-alkyne cycloaddition (CuAAC) click chemistry-based approach.

PubMed

Gao, Ping; Sun, Lin; Zhou, Junsu; Li, Xiao; Zhan, Peng; Liu, Xinyong

2016-09-01

In recent years, a variety of new synthetic methodologies and concepts have been proposed in the search for new pharmaceutical lead structures and optimization. Notably, the Cu(I)-catalyzed azide-alkyne cycloaddition (CuAAC) click chemistry approach has drawn great attention and has become a powerful tool for the generation of privileged medicinal skeletons in the discovery of anti-HIV agents. This is due to the high degree of reliability, complete specificity (chemoselectivity and regioselectivity), mild conditions, and the biocompatibility of the reactants. Herein, the authors describe the progress thus far on the discovery of novel anti-HIV agents via the CuAAC click chemistry-based approach. CuAAC click chemistry is a proven protocol for synthesizing triazole products which could serve as basic pharmacophores, act as replacements of traditional scaffold or substituent modification, be a linker of dual-target or dual-site inhibitors and more for the discovery of novel anti-HIV agents. What's more, it also provides convenience and feasibility for dynamic combinatorial chemistry and in situ screening. It is envisioned that click chemistry will draw more attention and make more contributions in anti-HIV drug discovery in the future.

Design and process aspects of laboratory scale SCF particle formation systems.

PubMed

Vemavarapu, Chandra; Mollan, Matthew J; Lodaya, Mayur; Needham, Thomas E

2005-03-23

Consistent production of solid drug materials of desired particle and crystallographic morphologies under cGMP conditions is a frequent challenge to pharmaceutical researchers. Supercritical fluid (SCF) technology gained significant attention in pharmaceutical research by not only showing a promise in this regard but also accommodating the principles of green chemistry. Given that this technology attained commercialization in coffee decaffeination and in the extraction of hops and other essential oils, a majority of the off-the-shelf SCF instrumentation is designed for extraction purposes. Only a selective few vendors appear to be in the early stages of manufacturing equipment designed for particle formation. The scarcity of information on the design and process engineering of laboratory scale equipment is recognized as a significant shortcoming to the technological progress. The purpose of this article is therefore to provide the information and resources necessary for startup research involving particle formation using supercritical fluids. The various stages of particle formation by supercritical fluid processing can be broadly classified into delivery, reaction, pre-expansion, expansion and collection. The importance of each of these processes in tailoring the particle morphology is discussed in this article along with presenting various alternatives to perform these operations.

Chemistry and Materials Science progress report, FY 1994. Revision 2

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

NONE

1996-01-01

Thrust areas of the weapons-supporting research include surface science, fundamentals of the physics and processing of metals, energetic materials, etc. The laboratory directed R and D include director`s initiatives, individual projects, and transactinium science studies.

An Unprecedented Revolution in Medicinal Chemistry Driven by the Progress of Biological Science.

PubMed

Chou, Kuo-Chen

2017-01-01

The eternal or ultimate goal of medicinal chemistry is to find most effective ways to treat various diseases and extend human beings' life as long as possible. Human being is a biological entity. To realize such an ultimate goal, the inputs or breakthroughs from the advances in biological science are no doubt most important that may even drive medicinal science into a revolution. In this review article, we are to address this from several different angles. Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.

Enabling Technologies for the Future of Chemical Synthesis.

PubMed

Fitzpatrick, Daniel E; Battilocchio, Claudio; Ley, Steven V

2016-03-23

Technology is evolving at breakneck pace, changing the way we communicate, travel, find out information, and live our lives. Yet chemistry as a science has been slower to adapt to this rapidly shifting world. In this Outlook we use highlights from recent literature reports to describe how progresses in enabling technologies are altering this trend, permitting chemists to incorporate new advances into their work at all levels of the chemistry development cycle. We discuss the benefits and challenges that have arisen, impacts on academic-industry relationships, and future trends in the area of chemical synthesis.

Beyond alkyl transfer: Synthesis of main group metal (Mg, Ca, Zn) silyl and tris(oxazolinyl)borato complexes and their stoichiometric and catalytic reactions with borane Lewis acids and carbonyls

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

Lampland, Nicole Lynn

2015-05-09

Recently, the fundamental knowledge of main group metal chemistry has grown. This progress is crucial for the further development of main group metal compounds in silicon chemistry and catalysis and for advancing their applications as green alternatives to many rare earth and transition metal compounds. This thesis focuses on reactivity beyond the welldocumented alkyl-transfer applications for main group metals, and it highlights examples of reactions with Lewis acids and the reduction of carbonyls.

Recent Advances in the Synthesis of Morphine and Related Alkaloids

NASA Astrophysics Data System (ADS)

Chida, Noritaka

Morphine, an alkaloid isolated from the opium poppy, has been widely used as an analgesic, and has been a fascinating synthetic target of organic chemists. After the first total synthesis reported in 1952, a number of synthetic studies toward morphine have been reported, and findings obtained in such studies have greatly contributed to the progress of synthetic organic chemistry as well as medicinal chemistry. This review provides an overview of recent studies toward the total synthesis of morphine and related alkaloids. Work reported in the literature since 2004 will be reviewed.

Attitudes towards chemistry among engineering students

NASA Astrophysics Data System (ADS)

Olivo Delgado, Carlos J.

The attitudes towards chemistry of the engineering students enrolled in an introductory course at the Polytechnic University of Puerto Rico were explored (n = 115). A mixed methodology was used in an exploratory-oriented research approach. The first stage consisted of the administration of a Likert scale attitudinal survey which was validated during the study's design process. The survey allowed collecting information about the participant's attitudes towards their personal opinion, their perspectives about peer's or relatives' opinion, relevant aspects of the discipline, and difficulty-increasing factors in the chemistry course. The scale internal reliability was measured in a pilot study with a convenience simple, obtaining an acceptable coefficient (Cronbach alpha = 0.731). Survey results evidenced a mainly neutral attitude towards the chemistry course, not highly negative or highly positive, in contrast with other studies in this field. On the other hand, the normality hypothesis was tested for the scores obtained by participants in the survey. Although the pilot study sample had an approximately normal distribution, the scores in obtained by the participants in the survey failed the normality test criteria. The second stage of the study was accomplished using a case study. Among the survey participants, some students were invited to in-depth interviews to elucidate the reasons why they have certain attitudes towards chemistry. Study time, instructor, motivation, term of study, and course schedule are the factors that interviewees agreed as contributors to success or failure in the chemistry course. Interview's participants emphasized that study time is determinant to pass the class. This methodological approach, quantitative followed by qualitative, was useful in describing the attitudes towards chemistry among university students of engineering.

Current Scaling in an Atmospheric Pressure Capillary Dielectric Barrier Discharge (POSTPRINT)

DTIC Science & Technology

2010-01-01

have significant advantages in terms of enhanced plasma chemistry at atmospheric pressure,7 and has recently been used to demonstrate the high-speed depo...sition of SiO2 films. 8 This motivates a more detailed look at the properties of the discharge and the factors that can affect the plasma chemistry near...N. van Berkel, E. R. Kieft, and E. Stoffels, Proceedings of the 16th International Symposium on Plasma Chemistry , 2005, Vol. 22, pp. 295–308. FIG. 4

High-Fidelity, Computational Modeling of Non-Equilibrium Discharges for Combustion Applications

DTIC Science & Technology

2013-10-01

gradient reconstruction)  4th order RK time integration  Domain decomposition parallel enabled Plasma chemistry mechanism 22  Methane-air... plasma chemistry mechanism  Species and pathways relevant to plasma time scale (~10’s ns)  26 Species : E, O, N2 , O2 , H , N2+ , O2+ , N4+ , O4...Photoionization (3-term Helmholtz equation model) 0.0067 0.0447 0.0346 0.1121 0.3059 0.5994 Plasma chemistry mechanism used in studies 81

Network analysis reveals multiscale controls on streamwater chemistry

USGS Publications Warehouse

McGuire, Kevin J.; Torgersen, Christian E.; Likens, Gene E.; Buso, Donald C.; Lowe, Winsor H.; Bailey, Scott W.

2014-01-01

By coupling synoptic data from a basin-wide assessment of streamwater chemistry with network-based geostatistical analysis, we show that spatial processes differentially affect biogeochemical condition and pattern across a headwater stream network. We analyzed a high-resolution dataset consisting of 664 water samples collected every 100 m throughout 32 tributaries in an entire fifth-order stream network. These samples were analyzed for an exhaustive suite of chemical constituents. The fine grain and broad extent of this study design allowed us to quantify spatial patterns over a range of scales by using empirical semivariograms that explicitly incorporated network topology. Here, we show that spatial structure, as determined by the characteristic shape of the semivariograms, differed both among chemical constituents and by spatial relationship (flow-connected, flow-unconnected, or Euclidean). Spatial structure was apparent at either a single scale or at multiple nested scales, suggesting separate processes operating simultaneously within the stream network and surrounding terrestrial landscape. Expected patterns of spatial dependence for flow-connected relationships (e.g., increasing homogeneity with downstream distance) occurred for some chemical constituents (e.g., dissolved organic carbon, sulfate, and aluminum) but not for others (e.g., nitrate, sodium). By comparing semivariograms for the different chemical constituents and spatial relationships, we were able to separate effects on streamwater chemistry of (i) fine-scale versus broad-scale processes and (ii) in-stream processes versus landscape controls. These findings provide insight on the hierarchical scaling of local, longitudinal, and landscape processes that drive biogeochemical patterns in stream networks.

Network analysis reveals multiscale controls on streamwater chemistry

PubMed Central

McGuire, Kevin J.; Torgersen, Christian E.; Likens, Gene E.; Buso, Donald C.; Lowe, Winsor H.; Bailey, Scott W.

2014-01-01

By coupling synoptic data from a basin-wide assessment of streamwater chemistry with network-based geostatistical analysis, we show that spatial processes differentially affect biogeochemical condition and pattern across a headwater stream network. We analyzed a high-resolution dataset consisting of 664 water samples collected every 100 m throughout 32 tributaries in an entire fifth-order stream network. These samples were analyzed for an exhaustive suite of chemical constituents. The fine grain and broad extent of this study design allowed us to quantify spatial patterns over a range of scales by using empirical semivariograms that explicitly incorporated network topology. Here, we show that spatial structure, as determined by the characteristic shape of the semivariograms, differed both among chemical constituents and by spatial relationship (flow-connected, flow-unconnected, or Euclidean). Spatial structure was apparent at either a single scale or at multiple nested scales, suggesting separate processes operating simultaneously within the stream network and surrounding terrestrial landscape. Expected patterns of spatial dependence for flow-connected relationships (e.g., increasing homogeneity with downstream distance) occurred for some chemical constituents (e.g., dissolved organic carbon, sulfate, and aluminum) but not for others (e.g., nitrate, sodium). By comparing semivariograms for the different chemical constituents and spatial relationships, we were able to separate effects on streamwater chemistry of (i) fine-scale versus broad-scale processes and (ii) in-stream processes versus landscape controls. These findings provide insight on the hierarchical scaling of local, longitudinal, and landscape processes that drive biogeochemical patterns in stream networks. PMID:24753575

Network analysis reveals multiscale controls on streamwater chemistry.

PubMed

McGuire, Kevin J; Torgersen, Christian E; Likens, Gene E; Buso, Donald C; Lowe, Winsor H; Bailey, Scott W

2014-05-13

By coupling synoptic data from a basin-wide assessment of streamwater chemistry with network-based geostatistical analysis, we show that spatial processes differentially affect biogeochemical condition and pattern across a headwater stream network. We analyzed a high-resolution dataset consisting of 664 water samples collected every 100 m throughout 32 tributaries in an entire fifth-order stream network. These samples were analyzed for an exhaustive suite of chemical constituents. The fine grain and broad extent of this study design allowed us to quantify spatial patterns over a range of scales by using empirical semivariograms that explicitly incorporated network topology. Here, we show that spatial structure, as determined by the characteristic shape of the semivariograms, differed both among chemical constituents and by spatial relationship (flow-connected, flow-unconnected, or Euclidean). Spatial structure was apparent at either a single scale or at multiple nested scales, suggesting separate processes operating simultaneously within the stream network and surrounding terrestrial landscape. Expected patterns of spatial dependence for flow-connected relationships (e.g., increasing homogeneity with downstream distance) occurred for some chemical constituents (e.g., dissolved organic carbon, sulfate, and aluminum) but not for others (e.g., nitrate, sodium). By comparing semivariograms for the different chemical constituents and spatial relationships, we were able to separate effects on streamwater chemistry of (i) fine-scale versus broad-scale processes and (ii) in-stream processes versus landscape controls. These findings provide insight on the hierarchical scaling of local, longitudinal, and landscape processes that drive biogeochemical patterns in stream networks.

A Study on Teaching Gases to Prospective Primary Science Teachers Through Problem-Based Learning

NASA Astrophysics Data System (ADS)

Senocak, Erdal; Taskesenligil, Yavuz; Sozbilir, Mustafa

2007-07-01

The aim of this study was to compare the achievement of prospective primary science teachers in a problem-based curriculum with those in a conventional primary science teacher preparation program with regard to success in learning about gases and developing positive attitudes towards chemistry. The subjects of the study were 101 first year undergraduate students, who were in two different classes and who were taught by the same lecturer. One of the classes was randomly selected as the intervention group in which problem-based learning (PBL) was used, and the other as the control in which conventional teaching methods were used. The data were obtained through use of the gases diagnostic test (GDT), the chemistry attitude scale (CAS), and scales specific to students’ evaluation of PBL such as the peer evaluation scale (PES), self evaluation scale (SES), tutor’s performance evaluation scale (TPES) and students’ evaluation of PBL scale (SEPBLS). Data were analysed using SPSS 10.0 (Statistical Package for Social Sciences). In order to find out the effect of the intervention (PBL) on students’ learning of gases, independent sample t-tests and ANCOVA (analysis of co-variance) were used. The results obtained from the study showed that there was a statistically significant difference between the experimental and control groups in terms of students’ GDT total mean scores and, their attitude towards chemistry, as well as PBL has a significant effect on the development of students’ skills such as self-directed learning, cooperative learning and critical thinking.

Effects of Submesoscale Turbulence on Reactive Tracers in the Upper Ocean

NASA Astrophysics Data System (ADS)

Smith, Katherine Margaret

In this dissertation, Large Eddy Simulations (LES) are used to model the coupled turbulence-reactive tracer dynamics within the upper mixed layer of the ocean. Prior work has shown that LES works well over the spatial and time scales relevant to both turbulence and reactive biogeochemistry. Additionally, the code intended for use is able to carry an arbitrary number of tracer equations, allowing for easy expansion of the species reactions. Research in this dissertation includes a study of 15 idealized non-reactive tracers within an evolving large-scale temperature front in order determine and understand the fundamental dynamics underlying turbulence-tracer interaction in the absence of reactions. The focus of this study, in particular, was on understanding the evolution of biogeochemically-relevant, non-reactive tracers in the presence of both large ( 5 km) submesoscale eddies and smallscale ( 100 m) wave-driven Langmuir turbulence. The 15 tracers studied have different initial, boundary, and source conditions and significant differences are seen in their distributions depending on these conditions. Differences are also seen between regions where submesoscale eddies and small-scale Langmuir turbulence are both present, and in regions with only Langmuir turbulence. A second study focuses on the examination of Langmuir turbulence effects on upper ocean carbonate chemistry. Langmuir mixing time scales are similar to those of chemical reactions, resulting in potentially strong tracer-flow coupling effects. The strength of the Langmuir turbulence is varied, from no wave-driven turbulence (i.e., only shear-driven turbulence), to Langmuir turbulence that is much stronger than that found in typical upper ocean conditions. Three different carbonate chemistry models are also used in this study: time-dependent chemistry, equilibrium chemistry, and no-chemistry (i.e., non-reactive tracers). The third and final study described in this dissertation details the development of a reduced-order biogeochemical model with 17 state equations that can accurately reproduce the Bermuda Atlantic Time-series Study (BATS) ecosystem behavior, but that can also be integrated within high-resolution LES.

Functional and Biomimetic Materials for Engineering of the Three-Dimensional Cell Microenvironment.

PubMed

Huang, Guoyou; Li, Fei; Zhao, Xin; Ma, Yufei; Li, Yuhui; Lin, Min; Jin, Guorui; Lu, Tian Jian; Genin, Guy M; Xu, Feng

2017-10-25

The cell microenvironment has emerged as a key determinant of cell behavior and function in development, physiology, and pathophysiology. The extracellular matrix (ECM) within the cell microenvironment serves not only as a structural foundation for cells but also as a source of three-dimensional (3D) biochemical and biophysical cues that trigger and regulate cell behaviors. Increasing evidence suggests that the 3D character of the microenvironment is required for development of many critical cell responses observed in vivo, fueling a surge in the development of functional and biomimetic materials for engineering the 3D cell microenvironment. Progress in the design of such materials has improved control of cell behaviors in 3D and advanced the fields of tissue regeneration, in vitro tissue models, large-scale cell differentiation, immunotherapy, and gene therapy. However, the field is still in its infancy, and discoveries about the nature of cell-microenvironment interactions continue to overturn much early progress in the field. Key challenges continue to be dissecting the roles of chemistry, structure, mechanics, and electrophysiology in the cell microenvironment, and understanding and harnessing the roles of periodicity and drift in these factors. This review encapsulates where recent advances appear to leave the ever-shifting state of the art, and it highlights areas in which substantial potential and uncertainty remain.

Do Advanced Mathematics Skills Predict Success in Biology and Chemistry Degrees?

ERIC Educational Resources Information Center

Adkins, Michael; Noyes, Andrew

2018-01-01

The mathematical preparedness of science undergraduates has been a subject of debate for some time. This paper investigates the relationship between school mathematics attainment and degree outcomes in biology and chemistry across England, a much larger scale of analysis than has hitherto been reported in the literature. A unique dataset which…

Diurnal Variation in the Basal Emission Rate of Isoprene

Treesearch

Jennifer Funk; Clive G. Jones; Christine J. Baker; Heather M. Fuller; Christian P. Giardina; Manuel T. Lerdua

2003-01-01

Isoprene is emitted from numerous plant species and profoundly influences tropospheric chemistry. Due to the short lifetime of isoprene in the atmosphere, developing an understanding of emission patterns at small time scales is essential for modeling regional atmospheric chemistry processes. Previous studies suggest that diurnal fluctuations in isoprene emission may be...

Mother Earth Chemistry: A Laboratory Course for Nonmajors.

ERIC Educational Resources Information Center

Roberts, J. L.; And Others

1996-01-01

Describes a laboratory course that introduces students to chemistry using examples commonly encountered in the supermarket and on the dinner table. Acquaints students with simple chemical tasks that can be practiced at home, including the making of wine, ale, soap, cheese, and yogurt, and introduces them to the small-scale production of…

Big Ideas at a Very Small Scale

ERIC Educational Resources Information Center

Khourey-Bowers, Claudia

2009-01-01

The purpose of this article is to share a learning-cycle sequence of lessons designed to convey the particulate nature of matter through use of physical models and analogical thinking. This activity was adapted from Conceptual Chemistry, a long-running professional development program for teachers of grades 4-9. Conceptual Chemistry's approach is…

Coupled effects of solution chemistry and hydrodynamics on the mobility and transport of quantum dot nanomaterials in the Vadose Zone

USDA-ARS?s Scientific Manuscript database

To investigate the coupled effects of solution chemistry and vadose zone processes on the mobility of quantum dot (QD) nanoparticles, laboratory scale transport experiments were performed. The complex coupled effects of ionic strength, size of QD aggregates, surface tension, contact angle, infiltrat...

MODELING THE ATMOSPHERE FORMATION OF REACTIVE MERCURY IN FLORIDA AND THE GREAT LAKES

EPA Science Inventory

Reactive mercury in the troposphere is affected by a complex mix of local emissions, global-scale transport, and gas and aqueous-phase chemistry. Here, we describe a modified version of the EPA model for urban/regional air quality (CMAQ) to include the chemistry of mercury, and m...

First Report on Non-Thermal Plasma Reactor Scaling Criteria and Optimization Models

DTIC Science & Technology

1998-01-13

decomposition chemistry of nitric oxide and two representative VOCs, trichloroethylene and carbon tetrachloride, and the connection between the basic plasma ... chemistry , the target species properties, and the reactor operating parameters. System architecture, that is how NTP reactors can be combined or ganged to achieve higher capacity, will also be briefly discussed.

Applications of Pulsed Power in Advanced Oxidation and Reduction Processes for Pollution Control

DTIC Science & Technology

1993-06-01

electrical driver pulse width and rise time, electrical drive circuit coupling to plasma cells, and the role of UV light in the plasma chemistry and...will permit industrial service. Basic understanding of the plasma chemistry has evolved to the point where trends and equipment scaling can be

Filtered Density Function for Subgrid Scale Modeling of Turbulent Combustion

DTIC Science & Technology

2009-02-25

and Plasma Chemistry (Russian), 6(1), 1-6 (2008). M.R.H. Sheikhi, P. Givi and S.B. Pope, "Joint Velocity-Scalar Filtered Mass Density Function for...4th International Symposium on Combustion and Plasma Chemistry , pp. 18-20, Almaty, Kazakhstan, September 12-14, 2007. M.R.H. Sheikhi, P. Givi and

Investigating the Effectiveness of Computer Simulations for Chemistry Learning

ERIC Educational Resources Information Center

Plass, Jan L.; Milne, Catherine; Homer, Bruce D.; Schwartz, Ruth N.; Hayward, Elizabeth O.; Jordan, Trace; Verkuilen, Jay; Ng, Florrie; Wang, Yan; Barrientos, Juan

2012-01-01

Are well-designed computer simulations an effective tool to support student understanding of complex concepts in chemistry when integrated into high school science classrooms? We investigated scaling up the use of a sequence of simulations of kinetic molecular theory and associated topics of diffusion, gas laws, and phase change, which we designed…

THE RELATIONSHIP BETWEEN STREAM CHEMISTRY AND WATERSHED LAND COVER DATA IN THE MID-ATLANTIC REGION, U.S.

EPA Science Inventory

In order to investigate the relationship between stream chemistry and watershed land cover at the regional scale, we analyzed data from 368 wadeable streams sampled in the mid-Atlantic region of the U.S. during spring 1993-1994. Study sites were selected using a probability sampl...

A Flipped Classroom Redesign in General Chemistry

ERIC Educational Resources Information Center

Reid, Scott A.

2016-01-01

The flipped classroom continues to attract significant attention in higher education. Building upon our recent parallel controlled study of the flipped classroom in a second-term general chemistry course ("J. Chem. Educ.," 2016, 93, 13-23), here we report on a redesign of the flipped course aimed at scaling up total enrollment while…

The 1-way on-line coupled model system MECO(n) - Part 4: Chemical evaluation (based on MESSy v2.52)

NASA Astrophysics Data System (ADS)

Mertens, Mariano; Kerkweg, Astrid; Jöckel, Patrick; Tost, Holger; Hofmann, Christiane

2016-10-01

For the first time, a simulation incorporating tropospheric and stratospheric chemistry using the newly developed MECO(n) model system is performed. MECO(n) is short for MESSy-fied ECHAM and COSMO models nested n times. It features an online coupling of the COSMO-CLM model, equipped with the Modular Earth Submodel System (MESSy) interface (called COSMO/MESSy), with the global atmospheric chemistry model ECHAM5/MESSy for Atmospheric Chemistry (EMAC). This online coupling allows a consistent model chain with respect to chemical and meteorological boundary conditions from the global scale down to the regional kilometre scale. A MECO(2) simulation incorporating one regional instance over Europe with 50 km resolution and one instance over Germany with 12 km resolution is conducted for the evaluation of MECO(n) with respect to tropospheric gas-phase chemistry. The main goal of this evaluation is to ensure that the chemistry-related MESSy submodels and the online coupling with respect to the chemistry are correctly implemented. This evaluation is a prerequisite for the further usage of MECO(n) in atmospheric chemistry-related studies. Results of EMAC and the two COSMO/MESSy instances are compared with satellite, ground-based and aircraft in situ observations, focusing on ozone, carbon monoxide and nitrogen dioxide. Further, the methane lifetimes in EMAC and the two COSMO/MESSy instances are analysed in view of the tropospheric oxidation capacity. From this evaluation, we conclude that the chemistry-related submodels and the online coupling with respect to the chemistry are correctly implemented. In comparison with observations, both EMAC and COSMO/MESSy show strengths and weaknesses. Especially in comparison to aircraft in situ observations, COSMO/MESSy shows very promising results. However, the amplitude of the diurnal cycle of ground-level ozone measurements is underestimated. Most of the differences between COSMO/MESSy and EMAC can be attributed to differences in the dynamics of both models, which are subject to further model developments.

A regional scale investigation on factors controlling the groundwater chemistry of various aquifers in a rapidly urbanized area: A case study of the Pearl River Delta.

PubMed

Huang, Guanxing; Liu, Chunyan; Sun, Jichao; Zhang, Ming; Jing, Jihong; Li, Liangping

2018-06-01

A growing population accompanied by urbanization has increased groundwater resource demands in the Pearl River Delta (PRD) area, southern China, and a comprehensive understanding of the groundwater chemistry in the PRD is necessary. The aims of this study were to investigate the groundwater chemistry in various aquifers in the PRD on a regional scale and to discuss the factors that control the groundwater chemistries of different types of aquifers. In addition, the effect of the expansion of construction land on the groundwater chemistry was also taken into consideration in this study. Nearly 400 groundwater samples were collected and fourteen chemical parameters were investigated. The results show that natural factors, such as seawater intrusions, are mainly responsible for the higher concentrations of total dissolved solids, Na + , Mg 2+ , K + , and Cl - , in granular aquifers than those in fissured and karst aquifers. Similarly, higher concentrations of NH 4 + , Fe and Mn in granular aquifers than those in the other two types of aquifers are mainly ascribed to natural reduction. In contrast, human activities, such as the continuous irrigation of river water, upon granular aquifer are mainly responsible for the higher concentrations of Ca 2+ and HCO 3 - in granular aquifers than those in other two types of aquifers. Urbanization and industrialization are the main driving forces for the frequently occurrences of NO 3 and SO 4 water types, respectively. Moreover, the number of water types in the PRD increased to 89 after the decades of urbanization. Factors that control groundwater chemistries in various aquifers were extracted. A four-factor model controlled the groundwater chemistry of granular aquifers, while two three-factor models controlled the groundwater chemistries of fissured and karst aquifers, respectively. The results of this study show that the expansion of construction land is a powerful driving force for the change of groundwater chemistry in the PRD. Copyright © 2017 Elsevier B.V. All rights reserved.

Solar photochemistry - twenty years of progress, what`s been accomplished, and where does it lead?

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

Blake, D M

1995-01-01

It has been more than 20 years since the first oil embargo. That event created an awareness of the need for alternative sources of energy and renewed interest in combining sunlight and chemistry to produce the chemicals and materials required by industry. This paper will review approaches that have been taken, progress that has been made, and give some projections for the near and longer term prospects for commercialization of solar photochemistry.

ANNUAL REPORT, JULY 1, 1960

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

None

1961-10-31

Research facilities, general construction progress, research activities, and administration are discussed and a financial statement is given. Fairly detailed accounts are given of research programs in the fields of physics, accelerator development, instrumentation, applied mathematics, chemistry, nuclear engineering, biology, and medicine. (M.C.G.)

Scaling up Effects in the Organic Laboratory

ERIC Educational Resources Information Center

Persson, Anna; Lindstrom, Ulf M.

2004-01-01

A simple and effective way of exposing chemistry students to some of the effects of scaling up an organic reaction is described. It gives the student an experience that may encounter in an industrial setting.

Mineral scale management. Part II, Fundamental chemistry

Treesearch

Alan W. Rudie; Peter W. Hart

2006-01-01

The mineral scale that deposits in digesters and bleach plants is formed by a chemical precipitation process.As such, it is accurately modeled using the solubility product equilibrium constant. Although solubility product identifies the primary conditions that must be met for a scale problem to exist, the acid-base equilibria of the scaling anions often control where...

Fundamental chemistry of precipitation and mineral scale formation

Treesearch

Alan W. Rudie; Peter W. Hart

2005-01-01

The mineral scale that deposits in digesters and bleach plants is formed by a chemical precipitation process. As such, it is accurately described or modeled using the solubility product equilibrium constant. Although solubility product identifies the primary conditions that need to be met for a scale problem to exist, the acid base equilibria of the scaling anions...

Placing Science into Its Human Context: Using Scientific Autobiography to Teach Chemistry

NASA Astrophysics Data System (ADS)

Carroll, Felix A.; Seeman, Jeffrey I.

2001-12-01

Scientific autobiography and biography can improve chemistry learning by helping students relate otherwise abstract concepts to important events in the lives of fellow human beings. In advanced courses, reading scientific autobiography and biography can help students see how scientific collaboration, advances in instrumentation, and major events in human lives influence the development of chemical ideas over time. In addition, studying many years of an individual's research program can demonstrate the progress of science, the connectivity of research findings, and the validity of experimental results over many decades. This paper describes the use of an autobiography of an eminent chemist in an advanced undergraduate chemistry course. This approach not only enhances the teaching of chemical concepts, but it also provides students with expanded opportunities for cooperative and self-directed learning activities.

Laboratory Sequence in Computational Methods for Introductory Chemistry

NASA Astrophysics Data System (ADS)

Cody, Jason A.; Wiser, Dawn C.

2003-07-01

A four-exercise laboratory sequence for introductory chemistry integrating hands-on, student-centered experience with computer modeling has been designed and implemented. The progression builds from exploration of molecular shapes to intermolecular forces and the impact of those forces on chemical separations made with gas chromatography and distillation. The sequence ends with an exploration of molecular orbitals. The students use the computers as a tool; they build the molecules, submit the calculations, and interpret the results. Because of the construction of the sequence and its placement spanning the semester break, good laboratory notebook practices are reinforced and the continuity of course content and methods between semesters is emphasized. The inclusion of these techniques in the first year of chemistry has had a positive impact on student perceptions and student learning.

Design of Bioinorganic Materials at the Interface of Coordination and Biosupramolecular Chemistry.

PubMed

Maity, Basudev; Ueno, Takafumi

2017-04-01

Protein assemblies have recently become known as potential molecular scaffolds for applications in materials science and bio-nanotechnology. Efforts to design protein assemblies for construction of protein-based hybrid materials with metal ions, metal complexes, nanomaterials and proteins now represent a growing field with a common aim of providing novel functions and mimicking natural functions. However, the important roles of protein assemblies in coordination and biosupramolecular chemistry have not been systematically investigated and characterized. In this personal account, we focus on our recent progress in rational design of protein assemblies using bioinorganic chemistry for (1) exploration of unnatural reactions, (2) construction of functional protein architectures, and (3) in vivo applications. © 2017 The Chemical Society of Japan & Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Spectroscopic Studies of Pre-Biotic Carbon Chemistry

NASA Technical Reports Server (NTRS)

Blake, Geoffrey A.

2003-01-01

As described in the original proposal and in our progress reports, research in the Blake group supported by the Exobiology program seeks to understand the pre-biotic chemistry of carbon along with that of other first- and second-row elements from the earliest stages of star formation through the development of planetary systems. The major tool used is spectroscopy, and the program has observational, laboratory, and theoretical components. The observational and theoretical programs are concerned primarily with a quantitative assessment of the chemical budgets of the biogenic elements in the circumstellar environment of forming stars and planetary systems, while the laboratory work is focused on the complex species that characterize the pre-biotic chemistry of carbon. We outline below our results over the past year acquired, in part, with Exobiology support.

Photoredox Catalysis for the Generation of Carbon Centered Radicals.

PubMed

Goddard, Jean-Philippe; Ollivier, Cyril; Fensterbank, Louis

2016-09-20

Radical chemistry has witnessed over the last decades important advances that have positioned it as a methodology of choice in synthetic chemistry. A number of great attributes such as specific reactivities, the knowledge of the kinetics of most elementary processes, the functional group tolerance, and the possibility to operate cascade sequences are clearly responsible for this craze. Nevertheless, at the end of the last century, radical chemistry appeared plagued by several hurdles to overcome such as the use of environmentally problematic mediators or the impossibility of scale up. While the concept of photocatalysis was firmly established in the coordination chemistry community, its diffusion in organic synthetic chemistry remained sporadic for decades until the end of the 2000s with the breakthrough merging of organocatalysis and photocatalysis by the MacMillan group and contemporary reports by the groups of Yoon and Stephenson. Since then, photoredox catalysis has enjoyed particularly active and intense developments. It is now the topic of a still increasing number of publications featuring various applications from asymmetric synthesis, total synthesis of natural products, and polymerization to process (flow) chemistry. In this Account, we survey our own efforts in this domain, focusing on the elaboration of new photocatalytic pathways that could lead to the efficient generation of C-centered functionalized alkyl and aryl radicals. Both reductive and oxidative manifolds are accessible through photoredox catalysis, which has guided us along these lines in our projects. Thus, we studied the photocatalytic reduction of onium salts such as sulfoniums and iodoniums for the production of the elusive aryl radical intermediates. Progressing to more relevant chemistry for synthesis, we examined the cleavage of C-O and the C-Br bonds for the generation of alkyl C-centered radicals. Activated epoxides could serve as valuable substrates of a photocatalyzed variant of the Nugent-RajanBabu-Gansäuer homolytic cleavage of epoxides. Using imidazole based carbamates, we could also devise the first photocatalyzed Barton-McCombie deoxygenation reaction. Finally, bromophenylacetate can be reduced using the [Au2(μ-dppm)2]Cl2 photocatalyst under UVA or visible-light. This was used for the initiation of the controlled atom transfer radical polymerization of methacrylates and acrylates in solution or laminate. Our next endeavors concerned the photocatalyzed oxidation of stabilized carbanions such as enolates of 1,3-dicarbonyl substrates, trifluoroborates, and more extensively bis-catecholato silicates. Because of their low oxidation potentials, the later have proved to be exquisite sources of radical entities, which can be engaged in diverse intermolecular reactions such as vinylation, alkynylation, and conjugate additions. The bis-catecholato silicates were also shown to behave as excellent partners of dual photoredox-nickel catalysis leading in an expeditious manner to libraries of cross coupling products.

AQMEII3 evaluation of regional NA/EU simulations and analysis of scale, boundary conditions and emissions error-dependence

EPA Science Inventory

Through the comparison of several regional-scale chemistry transport modelling systems that simulate meteorology and air quality over the European and American continents, this study aims at i) apportioning the error to the responsible processes using time-scale analysis, ii) hel...

From access to success in science: An academic-student affairs intervention for undergraduate freshmen biology students

NASA Astrophysics Data System (ADS)

Aldridge, Jacqueline Nouvelle

The first year experience is known to present an array of challenges for traditional college students. In particular, freshmen who major in a STEM discipline have their own unique set of challenges when they transition from high school science and math to college science and math; especially chemistry. As a result, students may encounter negative experiences which lower academic and social confidence. This project was designed as a pilot study intervention for a small group of freshmen biology students who were considered academically at-risk due their math SAT scores. The study occurred during the fall semester involving an enhanced active learning component based on the Peer-led Team Learning (PLTL) general chemistry supplemental pedagogy model, and a biology-focused First Year Experience (FYE). PLTL workshops took place in freshmen residence halls, creating a live-n-learn community environment. Mid-term and final chemistry grades and final math grades were collected to measure academic progress. Self-reporting surveys and journals were used to encourage participants to reconstruct their experiences and perceptions of the study. Descriptive analysis was performed to measure statistical significance between midterm and final grade performance, and a general inductive qualitative method was used to determine academic and social confidence as well as experiences and perceptions of the project. Findings of this project revealed a statistically significant improvement between chemistry midterm and final grades of the sample participants. Although academic confidence did not increase, results reveal that social confidence progressed as the majority of students developed a value for studying in groups.

Investigation of Absolute and Relative Scaling Conceptions of Students in Introductory College Chemistry Courses

ERIC Educational Resources Information Center

Gerlach, Karrie; Trate, Jaclyn; Blecking, Anja; Geissinger, Peter; Murphy, Kristen

2014-01-01

Scale as a theme in science instruction is not a new idea. As early as the mid-1980s, scale was identified as an important component of a student's overall science literacy. However, the study of scale and the scale literacy of students in varying levels of education have received less attention than other science-literacy components. Foremost…

Fostering Pre-service Teachers' Self-Determined Environmental Motivation Through Green Chemistry Experiments

NASA Astrophysics Data System (ADS)

Karpudewan, Mageswary; Ismail, Zurida; Roth, Wolff-Michael

2012-10-01

The global environmental crisis intensifies particularly in developing nations. Environmental educators have begun to understand that changing the environmental impact requires not only changes in pro-environmental knowledge and attitudes but also in associated, self-determined motivation. This study was designed to test the hypothesis that a green chemistry curriculum changes Malaysian pre-service teachers' environmental motivation. Two comparable groups of pre-service teachers participated in this study. The students in the experimental group ( N = 140) did green chemistry experiments whereas the control group ( N = 123) did equivalent experiments in a traditional manner. Posttest results indicate that there is significant difference between both the groups for intrinsic motivation, integration, identification, and introjections scales and no differences for external regulation and amotivation scales. The qualitative analysis of interview data suggests that the changes are predominantly due to the personal satisfaction that participants derived from engaging in pro-environmental behavior.

Novel chemistries and materials for grid-scale energy storage: Quinones and halogen catalysis

NASA Astrophysics Data System (ADS)

Huskinson, Brian Thomas

In this work I describe various approaches to electrochemical energy storage at the grid-scale. Chapter 1 provides an introduction to energy storage and an overview of the history and development of flow batteries. Chapter 2 describes work on the hydrogen-chlorine regenerative fuel cell, detailing its development and the record-breaking performance of the device. Chapter 3 dives into catalyst materials for such a fuel cell, focusing on ruthenium oxide based alloys to be used as chlorine redox catalysts. Chapter 4 introduces and details the development of a performance model for a hydrogen-bromine cell. Chapter 5 delves into the more recent work I have done, switching to applications of quinone chemistries in flow batteries. It focuses on the pairing of one particular quinone (2,7-anthraquinone disulfonic acid) with bromine, and highlights the promising performance characteristics of a device based on this type of chemistry.

Automating multistep flow synthesis: approach and challenges in integrating chemistry, machines and logic

PubMed Central

Shukla, Chinmay A

2017-01-01

The implementation of automation in the multistep flow synthesis is essential for transforming laboratory-scale chemistry into a reliable industrial process. In this review, we briefly introduce the role of automation based on its application in synthesis viz. auto sampling and inline monitoring, optimization and process control. Subsequently, we have critically reviewed a few multistep flow synthesis and suggested a possible control strategy to be implemented so that it helps to reliably transfer the laboratory-scale synthesis strategy to a pilot scale at its optimum conditions. Due to the vast literature in multistep synthesis, we have classified the literature and have identified the case studies based on few criteria viz. type of reaction, heating methods, processes involving in-line separation units, telescopic synthesis, processes involving in-line quenching and process with the smallest time scale of operation. This classification will cover the broader range in the multistep synthesis literature. PMID:28684977

SURFACE CHEMISTRY AND DISPERSION OF PIGMENT FOR A SOLVENTLESS PROCESS. (R826728)

EPA Science Inventory

The perspectives, information and conclusions conveyed in research project abstracts, progress reports, final reports, journal abstracts and journal publications convey the viewpoints of the principal investigator and may not represent the views and policies of ORD and EPA. Concl...

SURFACE CHEMISTRY AND DISPERSION OF PIGMENT FOR A SOLVENTLESS PROCESS. (R827121)

EPA Science Inventory

The perspectives, information and conclusions conveyed in research project abstracts, progress reports, final reports, journal abstracts and journal publications convey the viewpoints of the principal investigator and may not represent the views and policies of ORD and EPA. Concl...

X-RAY PHOTOELECTRON SPECTROSCOPY ANALYSIS OF MERCURY SORBENT SURFACE CHEMISTRY. (R827649)

EPA Science Inventory

The perspectives, information and conclusions conveyed in research project abstracts, progress reports, final reports, journal abstracts and journal publications convey the viewpoints of the principal investigator and may not represent the views and policies of ORD and EPA. Concl...

WISDOM-II: screening against multiple targets implicated in malaria using computational grid infrastructures.

PubMed

Kasam, Vinod; Salzemann, Jean; Botha, Marli; Dacosta, Ana; Degliesposti, Gianluca; Isea, Raul; Kim, Doman; Maass, Astrid; Kenyon, Colin; Rastelli, Giulio; Hofmann-Apitius, Martin; Breton, Vincent

2009-05-01

Despite continuous efforts of the international community to reduce the impact of malaria on developing countries, no significant progress has been made in the recent years and the discovery of new drugs is more than ever needed. Out of the many proteins involved in the metabolic activities of the Plasmodium parasite, some are promising targets to carry out rational drug discovery. Recent years have witnessed the emergence of grids, which are highly distributed computing infrastructures particularly well fitted for embarrassingly parallel computations like docking. In 2005, a first attempt at using grids for large-scale virtual screening focused on plasmepsins and ended up in the identification of previously unknown scaffolds, which were confirmed in vitro to be active plasmepsin inhibitors. Following this success, a second deployment took place in the fall of 2006 focussing on one well known target, dihydrofolate reductase (DHFR), and on a new promising one, glutathione-S-transferase. In silico drug design, especially vHTS is a widely and well-accepted technology in lead identification and lead optimization. This approach, therefore builds, upon the progress made in computational chemistry to achieve more accurate in silico docking and in information technology to design and operate large scale grid infrastructures. On the computational side, a sustained infrastructure has been developed: docking at large scale, using different strategies in result analysis, storing of the results on the fly into MySQL databases and application of molecular dynamics refinement are MM-PBSA and MM-GBSA rescoring. The modeling results obtained are very promising. Based on the modeling results, In vitro results are underway for all the targets against which screening is performed. The current paper describes the rational drug discovery activity at large scale, especially molecular docking using FlexX software on computational grids in finding hits against three different targets (PfGST, PfDHFR, PvDHFR (wild type and mutant forms) implicated in malaria. Grid-enabled virtual screening approach is proposed to produce focus compound libraries for other biological targets relevant to fight the infectious diseases of the developing world.

Teacher Beliefs about Implementing Guided-Inquiry Laboratory Experiments for Secondary School Chemistry

ERIC Educational Resources Information Center

Cheung, Derek

2011-01-01

One of the characteristics of teaching chemistry through inquiry is that teachers need to encourage students to design their experimental procedures. Although the benefits of inquiry teaching are well documented in the literature, few teachers implement it in schools. The purpose of this study was to develop a guided-inquiry scale (GIS) to measure…

A Survey of the Practices, Procedures, and Techniques in Undergraduate Organic Chemistry Teaching Laboratories

ERIC Educational Resources Information Center

Martin, Christopher B.; Schmidt, Monica; Soniat, Michael

2011-01-01

A survey was conducted of four-year institutions that teach undergraduate organic chemistry laboratories in the United States. The data include results from over 130 schools, describes the current practices at these institutions, and discusses the statistical results such as the scale of the laboratories performed, the chemical techniques applied,…

Potential Changes in Prospective Chemistry Teachers' Beliefs about Teaching and Learning--A Cross-Level Study

ERIC Educational Resources Information Center

Markic, Silvija; Eilks, Ingo

2013-01-01

This paper presents a cross-level study of German student teachers' beliefs about teaching and learning chemistry. It covers different stages of their teacher training program. The study is based upon drawings of teaching situations, which were analyzed using an evaluation pattern developed using grounded theory. The qualitative scales analyze…

On the Use of Analogy to Connect Core Physical and Chemical Concepts to Those at the Nanoscale

ERIC Educational Resources Information Center

Muniz, Marc N.; Oliver-Hoyo, Maria T.

2014-01-01

Nanoscale science remains at the forefront of modern scientific endeavors. As such, students in chemistry need to be prepared to navigate the physical and chemical concepts that describe the unique phenomena observed at this scale. Current approaches to integrating nanoscale topics into undergraduate chemistry curricula range from the design of…

Analytical Chemistry Laboratory. Progress report for FY 1996

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

Green, D.W.; Boparai, A.S.; Bowers, D.L.

The purpose of this report is to summarize the activities of the Analytical Chemistry Laboratory (ACL) at Argonne National Laboratory (ANL) for Fiscal Year (FY) 1996. This annual report is the thirteenth for the ACL. It describes effort on continuing and new projects and contributions of the ACL staff to various programs at ANL. The ACL operates in the ANL system as a full-cost-recovery service center, but has a mission that includes a complementary research and development component: The Analytical Chemistry Laboratory will provide high-quality, cost-effective chemical analysis and related technical support to solve research problems of our clients --more » Argonne National Laboratory, the Department of Energy, and others -- and will conduct world-class research and development in analytical chemistry and its applications. Because of the diversity of research and development work at ANL, the ACL handles a wide range of analytical chemistry problems. Some routine or standard analyses are done, but the ACL usually works with commercial laboratories if our clients require high-volume, production-type analyses. It is common for ANL programs to generate unique problems that require significant development of methods and adaption of techniques to obtain useful analytical data. Thus, much of the support work done by the ACL is very similar to our applied analytical chemistry research.« less

Workshop report on large-scale matrix diagonalization methods in chemistry theory institute

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

Bischof, C.H.; Shepard, R.L.; Huss-Lederman, S.

The Large-Scale Matrix Diagonalization Methods in Chemistry theory institute brought together 41 computational chemists and numerical analysts. The goal was to understand the needs of the computational chemistry community in problems that utilize matrix diagonalization techniques. This was accomplished by reviewing the current state of the art and looking toward future directions in matrix diagonalization techniques. This institute occurred about 20 years after a related meeting of similar size. During those 20 years the Davidson method continued to dominate the problem of finding a few extremal eigenvalues for many computational chemistry problems. Work on non-diagonally dominant and non-Hermitian problems asmore » well as parallel computing has also brought new methods to bear. The changes and similarities in problems and methods over the past two decades offered an interesting viewpoint for the success in this area. One important area covered by the talks was overviews of the source and nature of the chemistry problems. The numerical analysts were uniformly grateful for the efforts to convey a better understanding of the problems and issues faced in computational chemistry. An important outcome was an understanding of the wide range of eigenproblems encountered in computational chemistry. The workshop covered problems involving self- consistent-field (SCF), configuration interaction (CI), intramolecular vibrational relaxation (IVR), and scattering problems. In atomic structure calculations using the Hartree-Fock method (SCF), the symmetric matrices can range from order hundreds to thousands. These matrices often include large clusters of eigenvalues which can be as much as 25% of the spectrum. However, if Cl methods are also used, the matrix size can be between 10{sup 4} and 10{sup 9} where only one or a few extremal eigenvalues and eigenvectors are needed. Working with very large matrices has lead to the development of« less

Recent progress of dopant-free organic hole-transporting materials in perovskite solar cells

NASA Astrophysics Data System (ADS)

Dongxue, Liu; Liu, Yongsheng

2017-01-01

Organic-inorganic hybrid perovskite solar cells have undergone especially intense research and transformation over the past seven years due to their enormous progress in conversion efficiencies. In this perspective, we review the latest developments of conventional perovskite solar cells with a main focus on dopant-free organic hole transporting materials (HTMs). Regarding the rapid progress of perovskite solar cells, stability of devices using dopant-free HTMs are also discussed to help readers understand the challenges and opportunities in high performance and stable perovskite solar cells. Project supported by the Scientific Research Starting Foundation for Overseas Introduced Talents of College of Chemistry, Nankai University.

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.

Enabling Technologies for the Future of Chemical Synthesis

PubMed Central

2016-01-01

Technology is evolving at breakneck pace, changing the way we communicate, travel, find out information, and live our lives. Yet chemistry as a science has been slower to adapt to this rapidly shifting world. In this Outlook we use highlights from recent literature reports to describe how progresses in enabling technologies are altering this trend, permitting chemists to incorporate new advances into their work at all levels of the chemistry development cycle. We discuss the benefits and challenges that have arisen, impacts on academic–industry relationships, and future trends in the area of chemical synthesis. PMID:27163040

The medicinal chemistry of liver X receptor (LXR) modulators.

PubMed

Tice, Colin M; Noto, Paul B; Fan, Kristi Yi; Zhuang, Linghang; Lala, Deepak S; Singh, Suresh B

2014-09-11

LXRs have been of interest as targets for the treatment of atherosclerosis for over a decade. In recent years, LXR modulators have also garnered interest for potential use in the treatment of inflammation, Alzheimer's disease (AD), dermatological conditions, hepatic steatosis, and oncology. To date, no LXR modulator has successfully progressed beyond phase I clinical trials. In this Perspective, we summarize published medicinal chemistry efforts in the context of the available crystallographic data, druglikeness, and isoform selectivity. In addition, we discuss the challenges that need to be overcome before an LXR modulator can reach clinical use.

Quarterly progress report for the Chemical and Energy Research Section of the Chemical Technology Division, April--June 1997

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

Jubin, R.T.

The Chemical and Energy Research Section conducts basic and applied research and development in chemical engineering, applied chemistry, and bioprocessing, with an emphasis on energy-driven technologies and advanced chemical separations for nuclear and waste applications. The report describes the various tasks performed within six major areas of research: Hot Cell Operations, Process Chemistry and thermodynamics, Separations and Materials Synthesis, Solution Thermodynamics, biotechnology Research, and Molecular Studies. The name of a technical contact is included with each task described, and readers are encouraged to contact these individuals if they need additional information.

Ask the experts: the challenges and benefits of flow chemistry to optimize drug development.

PubMed

Anderson, Neal; Gernaey, Krist V; Jamison, Timothy F; Kircher, Manfred; Wiles, Charlotte; Leadbeater, Nicholas E; Sandford, Graham; Richardson, Paul

2012-09-01

Against a backdrop of a struggling economic and regulatory climate, pharmaceutical companies have recently been forced to develop new ways to provide more efficient technology to meet the demands of a competitive drug industry. This issue, coupled with an increase in patent legislation and a rising generics market, makes these themes common issues in the growth of drug development. As a consequence, the importance of process chemistry and scale-up has never been more under the spotlight. Future Medicinal Chemistry wishes to share the thoughts and opinions of a variety of experts from this field, discussing issues concerning the use of flow chemistry to optimize drug development, the potential regulatory and environmental challenges faced with this, and whether the academic and industrial sectors could benefit from a more harmonized system relevant to process chemistry.

From Carver to Hill, and On.

ERIC Educational Resources Information Center

Massie, Samuel P.

The story of blacks in chemistry is one of determination, expectation, participation and contribution. Between 1910 and 1945, despite George Washington Carver's significant agricultural contributions and St. Elmo Brady's scholarship, white graduate schools and industry had little interest in accepting blacks. There was slow progress, despite these…

A preliminary model of the coma of 2060 Chiron

NASA Technical Reports Server (NTRS)

Boice, Daniel C.; Konno, I.; Stern, S. Alan; Huebner, Walter F.

1992-01-01

We have included gravity in our fluid dynamic model with chemical kinetics of dusty comet comae and applied it with two dust sizes to 2060 Chiron. A progress report on the model and preliminary results concerning gas/dust dynamics and chemistry is given.

The practical and fundamental limits of optical imaging in mammalian brains.

PubMed

Ji, Na

2014-09-17

Advances in chemistry and physics have profound effects on neuroimaging. Current and future progress in these disciplines will continue to aid in efforts to visualize neural circuitry, particularly in deeper layers of the brain. Copyright © 2014 Elsevier Inc. All rights reserved.

Building bridges between the physical and biological sciences.

PubMed

Ninham, B W; Boström, M

2005-12-16

This paper attempts to identify major conceptual issues that have inhibited the application of physical chemistry to problems in the biological sciences. We will trace out where theories went wrong, how to repair the present foundations, and discuss current progress toward building a better dialogue.

DECONSTRUCTION OF THE CHEMICAL EFFECTS OF ROAD SALT ON STREAM WATER CHEMISTRY. (R825762)

EPA Science Inventory

The perspectives, information and conclusions conveyed in research project abstracts, progress reports, final reports, journal abstracts and journal publications convey the viewpoints of the principal investigator and may not represent the views and policies of ORD and EPA. Concl...

Analytical Chemistry Division annual progress report for period ending November 30, 1977

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

Lyon, W.S.

1978-03-01

Activities for the year are summarized in sections on analytical methodology, mass and mass emission spectrometry, analytical services, bio-organic analysis, nuclear and radiochemical analysis, and quality assurance and safety. Presentations of research results in publications and reports are tabulated. (JRD)

VISUALIZING REDOX CHEMISTRY: PROBING ENVIRONMENTAL OXIDATION-REDUCTION REACTIONS WITH INDICATOR DYES. (R827117)

EPA Science Inventory

The perspectives, information and conclusions conveyed in research project abstracts, progress reports, final reports, journal abstracts and journal publications convey the viewpoints of the principal investigator and may not represent the views and policies of ORD and EPA. Concl...

"Eureka, Eureka!" Discoveries in Science

ERIC Educational Resources Information Center

Agarwal, Pankaj

2011-01-01

Accidental discoveries have been of significant value in the progress of science. Although accidental discoveries are more common in pharmacology and chemistry, other branches of science have also benefited from such discoveries. While most discoveries are the result of persistent research, famous accidental discoveries provide a fascinating…

ELECTROPOLYMERIZED CONDUCTING POLYMERS AS GLUCOSE SENSORS: AN UNDERGRADUATE AQNALYTICAL CHEMISTRY EXPERIMENT. (R825323)

EPA Science Inventory

The perspectives, information and conclusions conveyed in research project abstracts, progress reports, final reports, journal abstracts and journal publications convey the viewpoints of the principal investigator and may not represent the views and policies of ORD and EPA. Concl...

MELCOR/CONTAIN LMR Implementation Report-Progress FY15

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

Humphries, Larry L.; Louie, David L.Y.

2016-01-01

This report describes the progress of the CONTAIN-LMR sodium physics and chemistry models to be implemented in to MELCOR 2.1. It also describes the progress to implement these models into CONT AIN 2 as well. In the past two years, the implementation included the addition of sodium equations of state and sodium properties from two different sources. The first source is based on the previous work done by Idaho National Laborat ory by modifying MELCOR to include liquid lithium equation of state as a working fluid to mode l the nuclear fusion safety research. The second source uses properties generatedmore » for the SIMMER code. Testing and results from this implementation of sodium pr operties are given. In addition, the CONTAIN-LMR code was derived from an early version of C ONTAIN code. Many physical models that were developed sin ce this early version of CONTAIN are not captured by this early code version. Therefore, CONTAIN 2 is being updated with the sodium models in CONTAIN-LMR in or der to facilitate verification of these models with the MELCOR code. Although CONTAIN 2, which represents the latest development of CONTAIN, now contains ma ny of the sodium specific models, this work is not complete due to challenges from the lower cell architecture in CONTAIN 2, which is different from CONTAIN- LMR. This implementation should be completed in the coming year, while sodi um models from C ONTAIN-LMR are being integrated into MELCOR. For testing, CONTAIN decks have been developed for verification and validation use. In terms of implementing the sodium m odels into MELCOR, a separate sodium model branch was created for this document . Because of massive development in the main stream MELCOR 2.1 code and the require ment to merge the latest code version into this branch, the integration of the s odium models were re-directed to implement the sodium chemistry models first. This change led to delays of the actual implementation. For aid in the future implementation of sodium models, a new sodium chemistry package was created. Thus reporting for the implementation of the sodium chemistry is discussed in this report.« less

Microsystem technology as a road from macro to nanoworld.

PubMed

Grabiec, Piotr; Domański, Krzysztof; Janus, Paweł; Zaborowski, Michał; Jaroszewicz, Bogdan

2005-04-01

Tremendous progress of microelectronic technology observed within last 40 years is closely related to even more remarkable progress of technological tools. It is important to note however, that these new tools may be used for fabrication of diverse multifunctional structures as well. Such devices, called MEMS (Micro-Electro-Mechanical-System) and MOEMS (Micro-Electro-Opto-Mechanical-System) integrate microelectronic and micromechanical structures in one system enabling interdisciplinary application, with most interesting and prospective being bio-medical investigations. Development of these applications requires however cooperation of multidisciplinary team of specialists, covering broad range of physics, (bio) chemistry and electronics, not mentioning medical doctors and other medical specialists. Thus, dissemination, of knowledge about existing processing capabilities is of key importance. In this paper, examples of various applications of microelectronic technology for fabrication of Microsystems which may be used for medicine and chemistry, will be presented. Besides, information concerning a design and technology potential available in poland and new, emerging opportunities will be given.

[Analytical chemistry in works of Maria Skłodowska-Curie].

PubMed

Hulanicki, Adam

2012-01-01

Maria Skłodowska-Curie--a Nobel Prize winner in chemistry--the elements of learning of chemistry gained just by a dint of work of more than ten months in Warsaw in the Institute of Industry and Agriculture Museum. The Nobel Prize concerned a contribution to the progress of chemistry through the discovery of radium and polonium, separation of radium and study of properties of this amazing element. It was awarded for an extremely arduous work, during which the chemical reactions being the principles of analytical chemistry were realized. Unlike to a typical analytical procedure, an initial attempt here was the thousands of kilograms of uranium ore: pitchblende. The final effect was small amounts of new elements: polonium and radium. Both the knowledge and the intuition of the researcher let her have a triumph. The difficulties she experienced because the properties of the searched chemical elements could only be evaluated thanks to the knowledge on other chemical elements. A significant achievement was the determination of the samples by means of radioactivity measurement, which gave rise to radiochemical analytical methods. An extreme analytical precision was demanded in multiple processes of fractional crystallization and precipitation which finally led to the calculation of the atomic mass of radium.

Dilution physics modeling: Dissolution/precipitation chemistry

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

Onishi, Y.; Reid, H.C.; Trent, D.S.

This report documents progress made to date on integrating dilution/precipitation chemistry and new physical models into the TEMPEST thermal-hydraulics computer code. Implementation of dissolution/precipitation chemistry models is necessary for predicting nonhomogeneous, time-dependent, physical/chemical behavior of tank wastes with and without a variety of possible engineered remediation and mitigation activities. Such behavior includes chemical reactions, gas retention, solids resuspension, solids dissolution and generation, solids settling/rising, and convective motion of physical and chemical species. Thus this model development is important from the standpoint of predicting the consequences of various engineered activities, such as mitigation by dilution, retrieval, or pretreatment, that can affectmore » safe operations. The integration of a dissolution/precipitation chemistry module allows the various phase species concentrations to enter into the physical calculations that affect the TEMPEST hydrodynamic flow calculations. The yield strength model of non-Newtonian sludge correlates yield to a power function of solids concentration. Likewise, shear stress is concentration-dependent, and the dissolution/precipitation chemistry calculations develop the species concentration evolution that produces fluid flow resistance changes. Dilution of waste with pure water, molar concentrations of sodium hydroxide, and other chemical streams can be analyzed for the reactive species changes and hydrodynamic flow characteristics.« less

Turbine Chemistry Modeling

NASA Technical Reports Server (NTRS)

Liu, Nan-Suey; Wey, Thomas

2001-01-01

Many of the engine exhaust species resulting in significant environmental impact exist in trace amounts. Recent research, e.g., conducted at MIT-AM, has pointed to the intra-engine environment as a possible site for important trace chemistry activity. In addition, the key processes affecting the trace species activity occurring downstream in the air passages of the turbine and exhaust nozzle are not well understood. Most recently, an effort has been initiated at NASA Glenn Research Center under the UEET Program to evaluate and further develop CFD-based technology for modeling and simulation of intra-engine trace chemical changes relevant to atmospheric effects of pollutant emissions from aircraft engines. This presentation will describe the current effort conducted at Glenn; some preliminary results relevant to the trace species chemistry in a turbine passage will also be presented to indicate the progress to date.

Controls on fallen leaf chemistry and forest floor element masses in native and novel forests across a tropical island

Treesearch

H.E. Erickson; E.H. Helmer; T.J. Brandeis; A.E. Lugo

2014-01-01

Litter chemistry varies across landscapes according to factors rarely examined simultaneously. We analyzed 11 elements in forest floor (fallen) leaves and additional litter components from 143 forest inventory plots systematically located across Puerto Rico, a tropical island recovering from large-scale forest clearing. We assessed whether three existing, independently...

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…

An Academic Survey Concerning High School and University Students' Attitudes and Approaches to Problem Solving in Chemistry

ERIC Educational Resources Information Center

Duran, Muharrem

2016-01-01

The aim of this study is to reveal differences between attitudes and approaches of students from different types of high school and the first grade of university towards problem solving in chemistry. For this purpose, the scale originally developed by Mason and Singh (2010) to measure students' attitude and approaches towards problem solving in…

Linking molecular level chemistry to macroscopic combustion behavior for nano-energetic materials with halogen containing oxides.

PubMed

Farley, Cory W; Pantoya, Michelle L; Losada, Martin; Chaudhuri, Santanu

2013-08-21

Coupling molecular scale reaction kinetics with macroscopic combustion behavior is critical to understanding the influences of intermediate chemistry on energy propagation, yet bridging this multi-scale gap is challenging. This study integrates ab initio quantum chemical calculations and condensed phase density functional theory to elucidate factors contributing to experimentally measured high flame speeds (i.e., >900 m∕s) associated with halogen based energetic composites, such as aluminum (Al) and iodine pentoxide (I2O5). Experiments show a direct correlation between apparent activation energy and flame speed suggesting that flame speed is directly influenced by chemical kinetics. Toward this end, the first principle simulations resolve key exothermic surface and intermediate chemistries contributing toward the kinetics that promote high flame speeds. Linking molecular level exothermicity to macroscopic experimental investigations provides insight into the unique role of the alumina oxide shell passivating aluminum particles. In the case of Al reacting with I2O5, the alumina shell promotes exothermic surface chemistries that reduce activation energy and increase flame speed. This finding is in contrast to Al reaction with metal oxides that show the alumina shell does not participate exothermically in the reaction.

Atomic scale structure and chemistry of interfaces by Z-contrast imaging and electron energy loss spectroscopy in the stem

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

McGibbon, M.M.; Browning, N.D.; Chisholm, M.F.

The macroscopic properties of many materials are controlled by the structure and chemistry at grain boundaries. A basic understanding of the structure-property relationship requires a technique which probes both composition and chemical bonding on an atomic scale. High-resolution Z-contrast imaging in the scanning transmission electron microscope (STEM) forms an incoherent image in which changes in atomic structure and composition across an interface can be interpreted directly without the need for preconceived atomic structure models. Since the Z-contrast image is formed by electrons scattered through high angles, parallel detection electron energy loss spectroscopy (PEELS) can be used simultaneously to provide complementarymore » chemical information on an atomic scale. The fine structure in the PEEL spectra can be used to investigate the local electronic structure and the nature of the bonding across the interface. In this paper we use the complimentary techniques of high resolution Z-contrast imaging and PEELS to investigate the atomic structure and chemistry of a 25{degree} symmetric tilt boundary in a bicrystal of the electroceramic SrTiO{sub 3}.« less

25th anniversary article: a decade of organic/polymeric photovoltaic research.

PubMed

Dou, Letian; You, Jingbi; Hong, Ziruo; Xu, Zheng; Li, Gang; Street, Robert A; Yang, Yang

2013-12-10

Organic photovoltaic (OPV) technology has been developed and improved from a fancy concept with less than 1% power conversion efficiency (PCE) to over 10% PCE, particularly through the efforts in the last decade. The significant progress is the result of multidisciplinary research ranging from chemistry, material science, physics, and engineering. These efforts include the design and synthesis of novel compounds, understanding and controlling the film morphology, elucidating the device mechanisms, developing new device architectures, and improving large-scale manufacture. All of these achievements catalyzed the rapid growth of the OPV technology. This review article takes a retrospective look at the research and development of OPV, and focuses on recent advances of solution-processed materials and devices during the last decade, particular the polymer version of the materials and devices. The work in this field is exciting and OPV technology is a promising candidate for future thin film solar cells. © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Dynamic nuclear magnetic resonance field sensing with part-per-trillion resolution

PubMed Central

Gross, Simon; Barmet, Christoph; Dietrich, Benjamin E.; Brunner, David O.; Schmid, Thomas; Pruessmann, Klaas P.

2016-01-01

High-field magnets of up to tens of teslas in strength advance applications in physics, chemistry and the life sciences. However, progress in generating such high fields has not been matched by corresponding advances in magnetic field measurement. Based mostly on nuclear magnetic resonance, dynamic high-field magnetometry is currently limited to resolutions in the nanotesla range. Here we report a concerted approach involving tailored materials, magnetostatics and detection electronics to enhance the resolution of nuclear magnetic resonance sensing by three orders of magnitude. The relative sensitivity thus achieved amounts to 1 part per trillion (10−12). To exemplify this capability we demonstrate the direct detection and relaxometry of nuclear polarization and real-time recording of dynamic susceptibility effects related to human heart function. Enhanced high-field magnetometry will generally permit a fresh look at magnetic phenomena that scale with field strength. It also promises to facilitate the development and operation of high-field magnets. PMID:27910860

Challenges and Opportunities in Mining Neuroscience Data

PubMed Central

Akil, Huda; Martone, Maryann E.; Van Essen, David C.

2011-01-01

Understanding the brain requires a broad range of approaches and methods from the domains of biology, psychology, chemistry, physics, and mathematics. The fundamental challenge is to decipher the “neural choreography” associated with complex behaviors and functions, including thoughts, memories, actions, and emotions. This demands the acquisition and integration of vast amounts of data of many types, at multiple scales in time and in space. Here, we discuss the need for neuroinformatics approaches to accelerate progress, using several illustrative examples. The nascent field of ‘connectomics’ aims to comprehensively describe neuronal connectivity at either a macroscopic level (long-distance pathways for the entire brain) or a microscopic level (axons, dendrites, synapses in a small brain region). The Neuroscience Information Framework encompasses all of neuroscience and facilitates integration of existing knowledge and databases of many types. These examples illustrate the opportunities and challenges of data mining across multiple tiers of neuroscience information and underscore the need for cultural and infrastructure changes if neuroinformatics is to fulfill its potential to advance our understanding of the brain. PMID:21311009

Quantifying the origins of life on a planetary scale

PubMed Central

Scharf, Caleb; Cronin, Leroy

2016-01-01

A simple, heuristic formula with parallels to the Drake Equation is introduced to help focus discussion on open questions for the origins of life in a planetary context. This approach indicates a number of areas where quantitative progress can be made on parameter estimation for determining origins of life probabilities, based on constraints from Bayesian approaches. We discuss a variety of “microscale” factors and their role in determining “macroscale” abiogenesis probabilities on suitable planets. We also propose that impact ejecta exchange between planets with parallel chemistries and chemical evolution could in principle amplify the development of molecular complexity and abiogenesis probabilities. This amplification could be very significant, and both bias our conclusions about abiogenesis probabilities based on the Earth and provide a major source of variance in the probability of life arising in planetary systems. We use our heuristic formula to suggest a number of observational routes for improving constraints on origins of life probabilities. PMID:27382156

Using Reanalysis to Provide Circulation Context for Ice Cores Recovered from Mt. Hunter Plateau in Denali National Park

NASA Astrophysics Data System (ADS)

Osterberg, E. C.; Birkel, S. D.; Kreutz, K. J.; Wake, C. P.; Campbell, S. W.; Winski, D.

2015-12-01

Researchers from the University of Maine, University of New Hampshire, and Dartmouth College supported by NSF recently recovered two ice cores from the Mt. Hunter Plateau in the Alaska Range of Denali National Park. Ongoing analyses of snow accumulation, snowmelt, stable isotopes, and chemistry within the core are providing proxy information for ~1000 years of regional climate variability. Broader context to link circulation across the North Pacific and western North America can be obtained by using climate reanalysis. In this vein, we are using monthly, daily, and sub-daily meteorological fields from the NCEP Climate Forecasting System Reanalysis (CFSR) to characterize large-scale circulation associated with notable events in the ice core record onward from 1979. One goal is to assess the relationship between annual snow accumulation spikes and storm frequency and magnitude. A second goal is to relate these observations to events during the Little Ice Age and Medieval Warm Period. Work is in progress, and results will be presented at the fall meeting.

How Dynamic Visualization Technology can Support Molecular Reasoning

NASA Astrophysics Data System (ADS)

Levy, Dalit

2013-10-01

This paper reports the results of a study aimed at exploring the advantages of dynamic visualization for the development of better understanding of molecular processes. We designed a technology-enhanced curriculum module in which high school chemistry students conduct virtual experiments with dynamic molecular visualizations of solid, liquid, and gas. They interact with the visualizations and carry out inquiry activities to make and refine connections between observable phenomena and atomic level processes related to phase change. The explanations proposed by 300 pairs of students in response to pre/post-assessment items have been analyzed using a scale for measuring the level of molecular reasoning. Results indicate that from pretest to posttest, students make progress in their level of molecular reasoning and are better able to connect intermolecular forces and phase change in their explanations. The paper presents the results through the lens of improvement patterns and the metaphor of the "ladder of molecular reasoning," and discusses how this adds to our understanding of the benefits of interacting with dynamic molecular visualizations.

The rise of organic electrode materials for energy storage.

PubMed

Schon, Tyler B; McAllister, Bryony T; Li, Peng-Fei; Seferos, Dwight S

2016-11-07

Organic electrode materials are very attractive for electrochemical energy storage devices because they can be flexible, lightweight, low cost, benign to the environment, and used in a variety of device architectures. They are not mere alternatives to more traditional energy storage materials, rather, they have the potential to lead to disruptive technologies. Although organic electrode materials for energy storage have progressed in recent years, there are still significant challenges to overcome before reaching large-scale commercialization. This review provides an overview of energy storage systems as a whole, the metrics that are used to quantify the performance of electrodes, recent strategies that have been investigated to overcome the challenges associated with organic electrode materials, and the use of computational chemistry to design and study new materials and their properties. Design strategies are examined to overcome issues with capacity/capacitance, device voltage, rate capability, and cycling stability in order to guide future work in the area. The use of low cost materials is highlighted as a direction towards commercial realization.

Modern Aspects of Liquid Metal Engineering

NASA Astrophysics Data System (ADS)

Czerwinski, Frank

2017-02-01

Liquid metal engineering (LME) refers to a variety of physical and/or chemical treatments of molten metals aimed at influencing their solidification characteristics. Although the fundamentals have been known for decades, only recent progress in understanding solidification mechanisms has renewed an interest in opportunities this technique creates for an improvement of castings. This review covers conventional and novel concepts of LME with their application to modern manufacturing techniques based not only on liquid but also on semisolid routes. The role of external forces applied to the melt combined with grain nucleation control is explained along with laboratory- and commercial-scale equipment designed for implementation of various concepts exploring mechanical, electromagnetic, and ultrasound principles. An influence of melt treatments on quality of the final product is considered through distinguishing between internal integrity of net shape components and the alloy microstructure. Recent global developments indicate that exploring the synergy of melt chemistry and physical treatments achieved through LME allows creating the optimum conditions for nucleation and growth during solidification, positively affecting quality of castings.

Development and analysis of educational technologies for a blended organic chemistry course

NASA Astrophysics Data System (ADS)

Evans, Michael James

Blended courses incorporate elements of both face-to-face and online instruction. The extent to which blended courses are conducted online, and the proper role of the online components of blended courses, have been debated and may vary. What can be said in general, however, is that online tools for blended courses are typically culled together from a variety of sources, are often very large scale, and may present distractions for students that decrease their utility as teaching tools. Furthermore, large-scale educational technologies may not be amenable to rigorous, detailed study, limiting evaluation of their effectiveness. Small-scale educational technologies run from the instructor's own server have the potential to mitigate many of these issues. Such tools give the instructor or researcher direct access to all available data, facilitating detailed analysis of student use. Code modification is simple and rapid if errors arise, since code is stored where the instructor can easily access it. Finally, the design of a small-scale tool can target a very specific application. With these ideas in mind, this work describes several projects aimed at exploring the use of small-scale, web-based software in a blended organic chemistry course. A number of activities were developed and evaluated using the Student Assessment of Learning Gains survey, and data from the activities were analyzed using quantitative methods of statistics and social network analysis methods. Findings from this work suggest that small-scale educational technologies provide significant learning benefits for students of organic chemistry---with the important caveat that instructors must offer appropriate levels of technical and pedagogical support for students. Most notably, students reported significant learning gains from activities that included collaborative learning supported by novel online tools. For the particular context of organic chemistry, which has a unique semantic language (Lewis structures), the incorporation of shared video was a novel but important element of these activities. In fields for which mere text would not provide enough information in communications between students, video offers an appealing medium for student-student interaction.

River corridor science: Hydrologic exchange and ecological consequences from bedforms to basins

USGS Publications Warehouse

Harvey, Judson; Gooseff, Michael

2015-01-01

Previously regarded as the passive drains of watersheds, over the past 50 years, rivers have progressively been recognized as being actively connected with off-channel environments. These connections prolong physical storage and enhance reactive processing to alter water chemistry and downstream transport of materials and energy. Here we propose river corridor science as a concept that integrates downstream transport with lateral and vertical exchange across interfaces. Thus, the river corridor, rather than the wetted river channel itself, is an increasingly common unit of study. Main channel exchange with recirculating marginal waters, hyporheic exchange, bank storage, and overbank flow onto floodplains are all included under a broad continuum of interactions known as “hydrologic exchange flows.” Hydrologists, geomorphologists, geochemists, and aquatic and terrestrial ecologists are cooperating in studies that reveal the dynamic interactions among hydrologic exchange flows and consequences for water quality improvement, modulation of river metabolism, habitat provision for vegetation, fish, and wildlife, and other valued ecosystem services. The need for better integration of science and management is keenly felt, from testing effectiveness of stream restoration and riparian buffers all the way to reevaluating the definition of the waters of the United States to clarify the regulatory authority under the Clean Water Act. A major challenge for scientists is linking the small-scale physical drivers with their larger-scale fluvial and geomorphic context and ecological consequences. Although the fine scales of field and laboratory studies are best suited to identifying the fundamental physical and biological processes, that understanding must be successfully linked to cumulative effects at watershed to regional and continental scales.

River corridor science: Hydrologic exchange and ecological consequences from bedforms to basins

NASA Astrophysics Data System (ADS)

Harvey, Jud; Gooseff, Michael

2015-09-01

Previously regarded as the passive drains of watersheds, over the past 50 years, rivers have progressively been recognized as being actively connected with off-channel environments. These connections prolong physical storage and enhance reactive processing to alter water chemistry and downstream transport of materials and energy. Here we propose river corridor science as a concept that integrates downstream transport with lateral and vertical exchange across interfaces. Thus, the river corridor, rather than the wetted river channel itself, is an increasingly common unit of study. Main channel exchange with recirculating marginal waters, hyporheic exchange, bank storage, and overbank flow onto floodplains are all included under a broad continuum of interactions known as "hydrologic exchange flows." Hydrologists, geomorphologists, geochemists, and aquatic and terrestrial ecologists are cooperating in studies that reveal the dynamic interactions among hydrologic exchange flows and consequences for water quality improvement, modulation of river metabolism, habitat provision for vegetation, fish, and wildlife, and other valued ecosystem services. The need for better integration of science and management is keenly felt, from testing effectiveness of stream restoration and riparian buffers all the way to reevaluating the definition of the waters of the United States to clarify the regulatory authority under the Clean Water Act. A major challenge for scientists is linking the small-scale physical drivers with their larger-scale fluvial and geomorphic context and ecological consequences. Although the fine scales of field and laboratory studies are best suited to identifying the fundamental physical and biological processes, that understanding must be successfully linked to cumulative effects at watershed to regional and continental scales.

Rapid Prototyping of Patterned Multifunctional Nanostructures

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

FAN,HONGYOU; LU,YUNFENG; LOPEZ,GABRIEL P.

2000-07-18

The ability to engineer ordered arrays of objects on multiple length scales has potential for applications such as microelectronics, sensors, wave guides, and photonic lattices with tunable band gaps. Since the invention of surfactant templated mesoporous sieves in 1992, great progress has been made in controlling different mesophases in the form of powders, particles, fibers, and films. To date, although there have been several reports of patterned mesostructures, materials prepared have been limited to metal oxides with no specific functionality. For many of the envisioned applications of hierarchical materials in micro-systems, sensors, waveguides, photonics, and electronics, it is necessary tomore » define both form and function on several length scales. In addition, the patterning strategies utilized so far require hours or even days for completion. Such slow processes are inherently difficult to implement in commercial environments. The authors present a series of new methods of producing patterns within seconds. Combining sol-gel chemistry, Evaporation-Induced Self-Assembly (EISA), and rapid prototyping techniques like pen lithography, ink-jet printing, and dip-coating on micro-contact printed substrates, they form hierarchically organized silica structures that exhibit order and function on multiple scales: on the molecular scale, functional organic moieties are positioned on pore surfaces, on the mesoscale, mono-sized pores are organized into 1-, 2-, or 3-dimensional networks, providing size-selective accessibility from the gas or liquid phase, and on the macroscale, 2-dimensional arrays and fluidic or photonic systems may be defined. These rapid patterning techniques establish for the first time a link between computer-aided design and rapid processing of self-assembled nanostructures.« less

A Multivariate Approach for Comparing and Classifying Streamwater Quality

NASA Astrophysics Data System (ADS)

Hooper, R. P.; McGlynn, B. L.; Hjerdt, K. N.; McDonnell, J. J.

2001-05-01

Few measures exist for objectively comparing the chemistry of streams. We develop a multivariate technique, based on an eigenvalue analysis of streamwater concentrations, to facilitate comparison of water quality among sites across basin scales. A correlation matrix is constructed to include only solutes that mix conservatively. An eigenvalue analysis of this matrix is performed at each site to determine the approximate rank of the data set. If the ranks of all sites are roughly equal, one site is chosen as the reference site. The reduced set of eigenvectors from this site is chosen as the basis for a new, lower dimensional coordinate system and the data from the other sites are projected into this coordinate system. To assess the relative orientation of data from the reference site to all of the other sites, the relative bias (RB) and relative root mean square error (RRMSE) are calculated between the original and the projected points. The new technique was applied to multiple sites within three experimental watersheds to assess the consistency of water quality across the basin scale. The three watersheds were: Panola Mountain, Georgia, USA (6 solutes, 8 sites, 3 to 1000 ha); Sleepers River, Vermont, USA (5 solutes, 7 sites, 3 to 840 ha); and Maimai, South Island, New Zealand (4 solutes, 4 sites, 3 to 300 ha). Data from all sites were roughly planar with the first two eigenvectors explaining more than 90% of the variation. The RRMSEs for the reference site were generally between 5 and 10% with <0.1% RB. At Maimai, the RRMSE was roughly equivalent between the test sites and the 17-ha reference site, 5-8%; the RB was less than 4% at all sites. At Sleepers River, Ca and Mg had larger RRMSE at smaller basins relative to the 41 ha reference site; there was no consistent pattern to the RB for these solutes. Mg, Na, and SiO2 exhibited larger RRMSE (10-20%) and had substantial bias (10%, -20%, and 10%, respectively) at the 840-ha site compared with the 41-ha site. At Panola, only the 17-ha site was similar to the 41-ha reference site in RRMSE and had an RB<10%. The 8-ha site had an RRMSE about twice that of the reference site; Ca exhibited a 20% RB and Mg, -16% RB. All other sites had RRMSEs and RBs greater than 50% for at least one solute. These results indicate that the same set of processes control stream chemistry across a broad range of basin scales at Maimai, but that different processes are expressed at different scales to some extent at Sleepers River and more strongly at Panola Mountain. We hypothesize that this gradient reflects the relatively short residence time in the wetter Maimai basins and the progressively longer residence time in the drier Sleepers River and Panola basins. This new multivariate approach may be a way to objectively sort and classify stream chemistry characteristics from diverse watersheds and across basin scales.

AN EXAMINATION OF THE ATMOSPHERIC CHEMISTRY OF MERCURY USING 210PB AND 7BE. (R829796)

EPA Science Inventory

The perspectives, information and conclusions conveyed in research project abstracts, progress reports, final reports, journal abstracts and journal publications convey the viewpoints of the principal investigator and may not represent the views and policies of ORD and EPA. Concl...

Bibliography on carbohydrate synthesis. Selected works, 1861 - 1981

NASA Technical Reports Server (NTRS)

Dufour, P. A.

1981-01-01

International in scope, this bibliography cites 220 articles books, patents, and conference proceedings related to carbohydrate synthesis. The works are listed alphabetically by author in the following categories: (1) experimental and industrial chemistry; (2) space travel and feeding studies; (3) hardware; and (4) general reviews and progress.

Urban Air Pollution: State of the Science.

ERIC Educational Resources Information Center

Seinfeld, John H.

1989-01-01

Describes the highly complex mixture of gaseous and particulate matter found in urban air. Explains progress made in the understanding of the physics and chemistry of air pollution, the effects of precursors on ozone, the role of biogenic hydrocarbons, and the principal benefit of methanol-fueled vehicles. (RT)

IMPACTS OF (NH4)2SO4 TREATMENT ON FOLIAR CHEMISTRY AT BBWM. (R825762)

EPA Science Inventory

The perspectives, information and conclusions conveyed in research project abstracts, progress reports, final reports, journal abstracts and journal publications convey the viewpoints of the principal investigator and may not represent the views and policies of ORD and EPA. Concl...

Pharmaceutical process chemistry: evolution of a contemporary data-rich laboratory environment.

PubMed

Caron, Stéphane; Thomson, Nicholas M

2015-03-20

Over the past 20 years, the industrial laboratory environment has gone through a major transformation in the industrial process chemistry setting. In order to discover and develop robust and efficient syntheses and processes for a pharmaceutical portfolio with growing synthetic complexity and increased regulatory expectations, the round-bottom flask and other conventional equipment familiar to a traditional organic chemistry laboratory are being replaced. The new process chemistry laboratory fosters multidisciplinary collaborations by providing a suite of tools capable of delivering deeper process understanding through mechanistic insights and detailed kinetics translating to greater predictability at scale. This transformation is essential to the field of organic synthesis in order to promote excellence in quality, safety, speed, and cost efficiency in synthesis.

Trace element and isotope deposition across the air-sea interface: progress and research needs

NASA Astrophysics Data System (ADS)

Baker, A. R.; Landing, W. M.; Bucciarelli, E.; Cheize, M.; Fietz, S.; Hayes, C. T.; Kadko, D.; Morton, P. L.; Rogan, N.; Sarthou, G.; Shelley, R. U.; Shi, Z.; Shiller, A.; van Hulten, M. M. P.

2016-11-01

The importance of the atmospheric deposition of biologically essential trace elements, especially iron, is widely recognized, as are the difficulties of accurately quantifying the rates of trace element wet and dry deposition and their fractional solubility. This paper summarizes some of the recent progress in this field, particularly that driven by the GEOTRACES, and other, international research programmes. The utility and limitations of models used to estimate atmospheric deposition flux, for example, from the surface ocean distribution of tracers such as dissolved aluminium, are discussed and a relatively new technique for quantifying atmospheric deposition using the short-lived radionuclide beryllium-7 is highlighted. It is proposed that this field will advance more rapidly by using a multi-tracer approach, and that aerosol deposition models should be ground-truthed against observed aerosol concentration data. It is also important to improve our understanding of the mechanisms and rates that control the fractional solubility of these tracers. Aerosol provenance and chemistry (humidity, acidity and organic ligand characteristics) play important roles in governing tracer solubility. Many of these factors are likely to be influenced by changes in atmospheric composition in the future. Intercalibration exercises for aerosol chemistry and fractional solubility are an essential component of the GEOTRACES programme. This article is part of the themed issue 'Biological and climatic impacts of ocean trace element chemistry'.

Trace element and isotope deposition across the air-sea interface: progress and research needs.

PubMed

Baker, A R; Landing, W M; Bucciarelli, E; Cheize, M; Fietz, S; Hayes, C T; Kadko, D; Morton, P L; Rogan, N; Sarthou, G; Shelley, R U; Shi, Z; Shiller, A; van Hulten, M M P

2016-11-28

The importance of the atmospheric deposition of biologically essential trace elements, especially iron, is widely recognized, as are the difficulties of accurately quantifying the rates of trace element wet and dry deposition and their fractional solubility. This paper summarizes some of the recent progress in this field, particularly that driven by the GEOTRACES, and other, international research programmes. The utility and limitations of models used to estimate atmospheric deposition flux, for example, from the surface ocean distribution of tracers such as dissolved aluminium, are discussed and a relatively new technique for quantifying atmospheric deposition using the short-lived radionuclide beryllium-7 is highlighted. It is proposed that this field will advance more rapidly by using a multi-tracer approach, and that aerosol deposition models should be ground-truthed against observed aerosol concentration data. It is also important to improve our understanding of the mechanisms and rates that control the fractional solubility of these tracers. Aerosol provenance and chemistry (humidity, acidity and organic ligand characteristics) play important roles in governing tracer solubility. Many of these factors are likely to be influenced by changes in atmospheric composition in the future. Intercalibration exercises for aerosol chemistry and fractional solubility are an essential component of the GEOTRACES programme.This article is part of the themed issue 'Biological and climatic impacts of ocean trace element chemistry'. © 2015 The Authors.

Implementing subgrid-scale cloudiness into the Model for Prediction Across Scales-Atmosphere (MPAS-A) for next generation global air quality modeling

EPA Science Inventory

A next generation air quality modeling system is being developed at the U.S. EPA to enable seamless modeling of air quality from global to regional to (eventually) local scales. State of the science chemistry and aerosol modules from the Community Multiscale Air Quality (CMAQ) mo...

Synthesis of Meso-Octamethylporphyrinogen: An Undergraduate Laboratory Mini-Scale Experiment in Organic Heterocyclic Chemistry

ERIC Educational Resources Information Center

Sobral, Abilio J. F. N.

2005-01-01

The synthesis of meso-octamethylporphyrinogen that involves a mini-scale preparation and uses acetone as reactant and also as solvent is presented. It results in a product of almost analytical grade directly from the reaction medium.

Hierarchical Design of Tissue Regenerative Constructs.

PubMed

Rose, Jonas C; De Laporte, Laura

2018-03-01

The worldwide shortage of organs fosters significant advancements in regenerative therapies. Tissue engineering and regeneration aim to supply or repair organs or tissues by combining material scaffolds, biochemical signals, and cells. The greatest challenge entails the creation of a suitable implantable or injectable 3D macroenvironment and microenvironment to allow for ex vivo or in vivo cell-induced tissue formation. This review gives an overview of the essential components of tissue regenerating scaffolds, ranging from the molecular to the macroscopic scale in a hierarchical manner. Further, this review elaborates about recent pivotal technologies, such as photopatterning, electrospinning, 3D bioprinting, or the assembly of micrometer-scale building blocks, which enable the incorporation of local heterogeneities, similar to most native extracellular matrices. These methods are applied to mimic a vast number of different tissues, including cartilage, bone, nerves, muscle, heart, and blood vessels. Despite the tremendous progress that has been made in the last decade, it remains a hurdle to build biomaterial constructs in vitro or in vivo with a native-like structure and architecture, including spatiotemporal control of biofunctional domains and mechanical properties. New chemistries and assembly methods in water will be crucial to develop therapies that are clinically translatable and can evolve into organized and functional tissues. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Chemistry resolved kinetic flow modeling of TATB based explosives

NASA Astrophysics Data System (ADS)

Vitello, Peter; Fried, Laurence E.; William, Howard; Levesque, George; Souers, P. Clark

2012-03-01

Detonation waves in insensitive, TATB-based explosives are believed to have multiple time scale regimes. The initial burn rate of such explosives has a sub-microsecond time scale. However, significant late-time slow release in energy is believed to occur due to diffusion limited growth of carbon. In the intermediate time scale concentrations of product species likely change from being in equilibrium to being kinetic rate controlled. We use the thermo-chemical code CHEETAH linked to an ALE hydrodynamics code to model detonations. We term our model chemistry resolved kinetic flow, since CHEETAH tracks the time dependent concentrations of individual species in the detonation wave and calculates EOS values based on the concentrations. We present here two variants of our new rate model and comparison with hot, ambient, and cold experimental data for PBX 9502.

On Study of Application of Micro-reactor in Chemistry and Chemical Field

NASA Astrophysics Data System (ADS)

Zhang, Yunshen

2018-02-01

Serving as a micro-scale chemical reaction system, micro-reactor is characterized by high heat transfer efficiency and mass transfer, strictly controlled reaction time and good safety performance; compared with the traditional mixing reactor, it can effectively shorten reaction time by virtue of these advantages and greatly enhance the chemical reaction conversion rate. However, problems still exist in the process where micro-reactor is used for production in chemistry and chemical field, and relevant researchers are required to optimize and perfect the performance of micro-reactor. This paper analyzes specific application of micro-reactor in chemistry and chemical field.

On being green: can flow chemistry help?

PubMed

Ley, Steven V

2012-08-01

The principles of Green Chemistry are important but challenging drivers for most modern synthesis programs. To meet these challenges new flow chemistry tools are proving to be very effective by providing improved heat/mass transfer opportunities, lower solvent usage, less waste generation, hazardous compound containment, and the possibility of a 24/7 working regime. This machine-assisted approach can be used to effect repetitive or routine scale-up steps or when combined with reagent and scavenger cartridges, to achieve multi-step synthesis of complex natural products and pharmaceutical agents. Copyright © 2012 The Japan Chemical Journal Forum and Wiley Periodicals, Inc.

Effects of management on aquatic tree-hole communities in temperate forests are mediated by detritus amount and water chemistry.

PubMed

Gossner, Martin M; Lade, Peggy; Rohland, Anja; Sichardt, Nora; Kahl, Tiemo; Bauhus, Jürgen; Weisser, Wolfgang W; Petermann, Jana S

2016-01-01

Arthropod communities in water-filled tree holes may be sensitive to impacts of forest management, for example via changes in environmental conditions such as resource input. We hypothesized that increasing forest management intensity (ForMI) negatively affects arthropod abundance and richness and shifts community composition and trophic structure of tree hole communities. We predicted that this shift is caused by reduced habitat and resource availability at the forest stand scale as well as reduced tree hole size, detritus amount and changed water chemistry at the tree holes scale. We mapped 910 water-filled tree holes in two regions in Germany and studied 199 tree hole inhabiting arthropod communities. We found that increasing ForMI indeed significantly reduced arthropod abundance and richness in water-filled tree holes. The most important indirect effects of management intensity on tree hole community structure were the reduced amounts of detritus for the tree hole inhabiting organisms and changed water chemistry at the tree hole scale, both of which seem to act as a habitat filter. Although habitat availability at the forest stand scale decreased with increasing management intensity, this unexpectedly increased local arthropod abundance in individual tree holes. However, regional species richness in tree holes significantly decreased with increasing management intensity, most likely due to decreased habitat diversity. We did not find that the management-driven increase in plant diversity at the forest stand scale affected communities of individual tree holes, for example via resource availability for adults. Our results suggest that management of temperate forests has to target a number of factors at different scales to conserve diverse arthropod communities in water-filled tree holes. © 2015 The Authors. Journal of Animal Ecology © 2015 British Ecological Society.

Synthesis of oligonucleotides on a soluble support

PubMed Central

2017-01-01

Oligonucleotides are usually prepared in lab scale on a solid support with the aid of a fully automated synthesizer. Scaling up of the equipment has allowed industrial synthesis up to kilogram scale. In spite of this, solution-phase synthesis has received continuous interest, on one hand as a technique that could enable synthesis of even larger amounts and, on the other hand, as a gram scale laboratory synthesis without any special equipment. The synthesis on a soluble support has been regarded as an approach that could combine the advantageous features of both the solution and solid-phase syntheses. The critical step of this approach is the separation of the support-anchored oligonucleotide chain from the monomeric building block and other small molecular reagents and byproducts after each coupling, oxidation and deprotection step. The techniques applied so far include precipitation, extraction, chromatography and nanofiltration. As regards coupling, all conventional chemistries, viz. phosphoramidite, H-phosphonate and phosphotriester strategies, have been attempted. While P(III)-based phosphoramidite and H-phosphonate chemistries are almost exclusively used on a solid support, the “outdated” P(V)-based phosphotriester chemistry still offers one major advantage for the synthesis on a soluble support; the omission of the oxidation step simplifies the coupling cycle. Several of protocols developed for the soluble-supported synthesis allow the preparation of both DNA and RNA oligomers of limited length in gram scale without any special equipment, being evidently of interest for research groups that need oligonucleotides in large amounts for research purposes. However, none of them has really tested at such a scale that the feasibility of their industrial use could be critically judged. PMID:28781703

Overcoming heterologous protein interdependency to optimize P450-mediated Taxol precursor synthesis in Escherichia coli

PubMed Central

Biggs, Bradley Walters; Lim, Chin Giaw; Sagliani, Kristen; Shankar, Smriti; Stephanopoulos, Gregory; Ajikumar, Parayil Kumaran

2016-01-01

Recent advances in metabolic engineering have demonstrated the potential to exploit biological chemistry for the synthesis of complex molecules. Much of the progress to date has leveraged increasingly precise genetic tools to control the transcription and translation of enzymes for superior biosynthetic pathway performance. However, applying these approaches and principles to the synthesis of more complex natural products will require a new set of tools for enabling various classes of metabolic chemistries (i.e., cyclization, oxygenation, glycosylation, and halogenation) in vivo. Of these diverse chemistries, oxygenation is one of the most challenging and pivotal for the synthesis of complex natural products. Here, using Taxol as a model system, we use nature’s favored oxygenase, the cytochrome P450, to perform high-level oxygenation chemistry in Escherichia coli. An unexpected coupling of P450 expression and the expression of upstream pathway enzymes was discovered and identified as a key obstacle for functional oxidative chemistry. By optimizing P450 expression, reductase partner interactions, and N-terminal modifications, we achieved the highest reported titer of oxygenated taxanes (∼570 ± 45 mg/L) in E. coli. Altogether, this study establishes E. coli as a tractable host for P450 chemistry, highlights the potential magnitude of protein interdependency in the context of synthetic biology and metabolic engineering, and points to a promising future for the microbial synthesis of complex chemical entities. PMID:26951651

Overcoming heterologous protein interdependency to optimize P450-mediated Taxol precursor synthesis in Escherichia coli.

PubMed

Biggs, Bradley Walters; Lim, Chin Giaw; Sagliani, Kristen; Shankar, Smriti; Stephanopoulos, Gregory; De Mey, Marjan; Ajikumar, Parayil Kumaran

2016-03-22

Recent advances in metabolic engineering have demonstrated the potential to exploit biological chemistry for the synthesis of complex molecules. Much of the progress to date has leveraged increasingly precise genetic tools to control the transcription and translation of enzymes for superior biosynthetic pathway performance. However, applying these approaches and principles to the synthesis of more complex natural products will require a new set of tools for enabling various classes of metabolic chemistries (i.e., cyclization, oxygenation, glycosylation, and halogenation) in vivo. Of these diverse chemistries, oxygenation is one of the most challenging and pivotal for the synthesis of complex natural products. Here, using Taxol as a model system, we use nature's favored oxygenase, the cytochrome P450, to perform high-level oxygenation chemistry in Escherichia coli. An unexpected coupling of P450 expression and the expression of upstream pathway enzymes was discovered and identified as a key obstacle for functional oxidative chemistry. By optimizing P450 expression, reductase partner interactions, and N-terminal modifications, we achieved the highest reported titer of oxygenated taxanes (∼570 ± 45 mg/L) in E. coli. Altogether, this study establishes E. coli as a tractable host for P450 chemistry, highlights the potential magnitude of protein interdependency in the context of synthetic biology and metabolic engineering, and points to a promising future for the microbial synthesis of complex chemical entities.

Analytical Chemistry in Russia.

PubMed

Zolotov, Yuri

2016-09-06

Research in Russian analytical chemistry (AC) is carried out on a significant scale, and the analytical service solves practical tasks of geological survey, environmental protection, medicine, industry, agriculture, etc. The education system trains highly skilled professionals in AC. The development and especially manufacturing of analytical instruments should be improved; in spite of this, there are several good domestic instruments and other satisfy some requirements. Russian AC has rather good historical roots.

Effects of watershed experiments on water chemistry at the Marcell Experimental Forest. Chapter 14.

Treesearch

Stephen D. Sebestyen; Elon S. Verry

2011-01-01

The Marcell Experimental Forest (MEF) was established during the 1960s to study the hydrology and ecology of lowland watersheds where upland mineral soils drain to central peatlands (Boelter and Verry 1977). The effects of seven large-scale manipulations on water chemistry have been studied on the MEF watersheds and the data now span up to four decades. In this chapter...

NASA five-ball fatigue tester: Over 20 years of research

NASA Technical Reports Server (NTRS)

Zaretsky, E. V.; Parker, R. J.; Anderson, W. J.

1981-01-01

Studies were conducted to determine the effect on rolling-element fatigue life of contact angle, material hardness, chemistry, heat treatment and processing, lubricant type and chemistry, elastohydrodynamic film thickness, deformation and wear, vacuum, and temperature as well as Hertzian and residual stresses. Correlation was established between the results obtained using the five-ball tester and those obtained with full scale rolling-element bearings.

The State of Organic Teaching Laboratories

ERIC Educational Resources Information Center

Horowitz, Gail

2007-01-01

The changes that have taken place in the organic chemistry laboratory course since 1980s are reviewed with reference to the quantity and diversity of discovery-based experiments available to date. The data illustrates that significant progress is towards accomplishing dramatic changes such as the almost universal adoption of microscale, the use of…

REGIONAL VARIATION IN FOLIAR CHEMISTRY AND SOIL NITROGEN STATUS AMONG FORESTS OF DIVERSE HISTORY AND COMPOSITION. (R825865)

EPA Science Inventory

The perspectives, information and conclusions conveyed in research project abstracts, progress reports, final reports, journal abstracts and journal publications convey the viewpoints of the principal investigator and may not represent the views and policies of ORD and EPA. Concl...

Fulldome Video: An Emerging Technology for Education

ERIC Educational Resources Information Center

Law, Linda E.

2006-01-01

This article talks about fulldome video, a new technology which has been adopted fairly extensively by the larger, well-funded planetariums. Fulldome video, also called immersive projection, can help teach subjects ranging from geology to history to chemistry. The rapidly advancing progress of projection technology has provided high-resolution…

Towards the Next Generation Air Quality Modeling System: Current Progress on Implementing Chemistry into MPAS-A

EPA Science Inventory

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 under...

BIOAVAILABILITY OF ARSENIC IN CATTLE DIPPING VAT SITE SOILS AS A FUNCTION OF SOIL CHEMISTRY. (R830842)

EPA Science Inventory

The perspectives, information and conclusions conveyed in research project abstracts, progress reports, final reports, journal abstracts and journal publications convey the viewpoints of the principal investigator and may not represent the views and policies of ORD and EPA. Concl...

Environmental research program. 1995 Annual report

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

Brown, N.J.

1996-06-01

The objective of the Environmental Research Program is to enhance the understanding of, and mitigate the effects of pollutants on health, ecological systems, global and regional climate, and air quality. The program is multidisciplinary and includes fundamental research and development in efficient and environmentally benign combustion, pollutant abatement and destruction, and novel methods of detection and analysis of criteria and noncriteria pollutants. This diverse group conducts investigations in combustion, atmospheric and marine processes, flue-gas chemistry, and ecological systems. Combustion chemistry research emphasizes modeling at microscopic and macroscopic scales. At the microscopic scale, functional sensitivity analysis is used to explore themore » nature of the potential-to-dynamics relationships for reacting systems. Rate coefficients are estimated using quantum dynamics and path integral approaches. At the macroscopic level, combustion processes are modelled using chemical mechanisms at the appropriate level of detail dictated by the requirements of predicting particular aspects of combustion behavior. Parallel computing has facilitated the efforts to use detailed chemistry in models of turbulent reacting flow to predict minor species concentrations.« less

A Component Approach to Collaborative Scientific Software Development: Tools and Techniques Utilized by the Quantum Chemistry Science Application Partnership

DOE PAGES

Kenny, Joseph P.; Janssen, Curtis L.; Gordon, Mark S.; ...

2008-01-01

Cutting-edge scientific computing software is complex, increasingly involving the coupling of multiple packages to combine advanced algorithms or simulations at multiple physical scales. Component-based software engineering (CBSE) has been advanced as a technique for managing this complexity, and complex component applications have been created in the quantum chemistry domain, as well as several other simulation areas, using the component model advocated by the Common Component Architecture (CCA) Forum. While programming models do indeed enable sound software engineering practices, the selection of programming model is just one building block in a comprehensive approach to large-scale collaborative development which must also addressmore » interface and data standardization, and language and package interoperability. We provide an overview of the development approach utilized within the Quantum Chemistry Science Application Partnership, identifying design challenges, describing the techniques which we have adopted to address these challenges and highlighting the advantages which the CCA approach offers for collaborative development.« less

The Chip-Scale Atomic Clock - Recent Development Progress

DTIC Science & Technology

2004-09-01

35th Annual Precise Time and Time Interval (PTTI) Meeting 467 THE CHIP-SCALE ATOMIC CLOCK – RECENT DEVELOPMENT PROGRESS R. Lutwak ...1] R. Lutwak , et al., 2003, “The Chip-Scale Atomic Clock – Coherent Population Trapping vs. Conventional Interrogation,” in

Recent progress on DNA based walkers.

PubMed

Pan, Jing; Li, Feiran; Cha, Tae-Gon; Chen, Haorong; Choi, Jong Hyun

2015-08-01

DNA based synthetic molecular walkers are reminiscent of biological protein motors. They are powered by hybridization with fuel strands, environment induced conformational transitions, and covalent chemistry of oligonucleotides. Recent developments in experimental techniques enable direct observation of individual walkers with high temporal and spatial resolution. The functionalities of state-of-the-art DNA walker systems can thus be analyzed for various applications. Herein we review recent progress on DNA walker principles and characterization methods, and evaluate various aspects of their functions for future applications. Copyright © 2014 Elsevier Ltd. All rights reserved.

Research progress of microbial corrosion of reinforced concrete structure

NASA Astrophysics Data System (ADS)

Li, Shengli; Li, Dawang; Jiang, Nan; Wang, Dongwei

2011-04-01

Microbial corrosion of reinforce concrete structure is a new branch of learning. This branch deals with civil engineering , environment engineering, biology, chemistry, materials science and so on and is a interdisciplinary area. Research progress of the causes, research methods and contents of microbial corrosion of reinforced concrete structure is described. The research in the field is just beginning and concerted effort is needed to go further into the mechanism of reinforce concrete structure and assess the security and natural life of reinforce concrete structure under the special condition and put forward the protective methods.

Quarterly Progress Report (January 1 to March 31, 1950)

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

Brookhaven National Laboratory

This is the first of a series of Quarterly Reports. These reports will deal primarily with the progress made in our scientific program during a three months period. Those interested in matters pertaining to organization, administration, complete scientific program, personnel and other matters not directly involved in current scientific progress are referred to our Annual Progress Report which is issued in January. We have attempted to describe new information that appears significant, or of interest, to other scientists within the Atomic Energy Commission Laboratories. No effort has been made, however, to detail progress in each and every research project. Littlemore » or no reference will therefore be found to the projects in which progress during the current period is considered too inconclusive. Since our organizational structure is departmental, the work described herein is arranged in the following sequence: (1) Accelerator Project; (2) Biology Department; (3) Chemistry Department; (4) Instrumentation and Health Physic8 Department; (5) Medical Department; (6) Physics Department; and (7) Reactor Science and Engineering Department.« less

Inorganic Nanotubes and Fullerene-like Nanoparticles at the Crossroads between Solid-State Chemistry and Nanotechnology.

PubMed

Višić, Bojana; Panchakarla, Leela Srinivas; Tenne, Reshef

2017-09-20

Inorganic nanotubes (NTs) and fullerene-like nanoparticles (NPs) of WS 2 were discovered some 25 years ago and are produced now on a commercial scale for various applications. This Perspective provides a brief description of recent progress in this scientific discipline. The conceptual evolution leading to the discovery of these NTs and NPs is briefly discussed. Subsequently, recent progress in the synthesis of such NPs from a variety of inorganic compounds with layered (2D) structure is described. In particular, we discuss the synthesis of NTs from chalcogenide- and oxide-based ternary misfit layered compounds, as well as their structure and different growth mechanisms. Next we deliberate on the mechanical, optical, electrical, and electromechanical properties, which delineate them from their bulk counterparts and also from their graphene-like analogues. Here, different experiments with individual NTs coupled with first-principles and molecular dynamics calculations demonstrate the unique physical nature of these quasi-1D nanostructures. Finally, the various applications of the fullerene-like NPs of WS 2 and NTs formed therefrom are deliberated. Foremost among the possibilities are their extensive uses as superior solid lubricants. Combined with their nontoxicity and their facile dispersion, these NTs, with an ultimate strength of about 20 GPa, are likely to find numerous applications in reinforcing polymers, adhesives, textiles, medical devices, metallic alloys, and even concrete. Other potential applications in energy-harvesting and catalysis are discussed in brief.

Chemistry Resolved Kinetic Flow Modeling of TATB Based Explosives

NASA Astrophysics Data System (ADS)

Vitello, Peter; Fried, Lawrence; Howard, Mike; Levesque, George; Souers, Clark

2011-06-01

Detonation waves in insensitive, TATB based explosives are believed to have multi-time scale regimes. The initial burn rate of such explosives has a sub-microsecond time scale. However, significant late-time slow release in energy is believed to occur due to diffusion limited growth of carbon. In the intermediate time scale concentrations of product species likely change from being in equilibrium to being kinetic rate controlled. We use the thermo-chemical code CHEETAH linked to ALE hydrodynamics codes to model detonations. We term our model chemistry resolved kinetic flow as CHEETAH tracks the time dependent concentrations of individual species in the detonation wave and calculate EOS values based on the concentrations. A validation suite of model simulations compared to recent high fidelity metal push experiments at ambient and cold temperatures has been developed. We present here a study of multi-time scale kinetic rate effects for these experiments. Prepared by LLNL under Contract DE-AC52-07NA27344.

Southeast Atmosphere Studies: learning from model-observation syntheses

NASA Astrophysics Data System (ADS)

Mao, Jingqiu; Carlton, Annmarie; Cohen, Ronald C.; Brune, William H.; Brown, Steven S.; Wolfe, Glenn M.; Jimenez, Jose L.; Pye, Havala O. T.; Ng, Nga Lee; Xu, Lu; McNeill, V. Faye; Tsigaridis, Kostas; McDonald, Brian C.; Warneke, Carsten; Guenther, Alex; Alvarado, Matthew J.; de Gouw, Joost; Mickley, Loretta J.; Leibensperger, Eric M.; Mathur, Rohit; Nolte, Christopher G.; Portmann, Robert W.; Unger, Nadine; Tosca, Mika; Horowitz, Larry W.

2018-02-01

Concentrations of atmospheric trace species in the United States have changed dramatically over the past several decades in response to pollution control strategies, shifts in domestic energy policy and economics, and economic development (and resulting emission changes) elsewhere in the world. Reliable projections of the future atmosphere require models to not only accurately describe current atmospheric concentrations, but to do so by representing chemical, physical and biological processes with conceptual and quantitative fidelity. Only through incorporation of the processes controlling emissions and chemical mechanisms that represent the key transformations among reactive molecules can models reliably project the impacts of future policy, energy and climate scenarios. Efforts to properly identify and implement the fundamental and controlling mechanisms in atmospheric models benefit from intensive observation periods, during which collocated measurements of diverse, speciated chemicals in both the gas and condensed phases are obtained. The Southeast Atmosphere Studies (SAS, including SENEX, SOAS, NOMADSS and SEAC4RS) conducted during the summer of 2013 provided an unprecedented opportunity for the atmospheric modeling community to come together to evaluate, diagnose and improve the representation of fundamental climate and air quality processes in models of varying temporal and spatial scales.This paper is aimed at discussing progress in evaluating, diagnosing and improving air quality and climate modeling using comparisons to SAS observations as a guide to thinking about improvements to mechanisms and parameterizations in models. The effort focused primarily on model representation of fundamental atmospheric processes that are essential to the formation of ozone, secondary organic aerosol (SOA) and other trace species in the troposphere, with the ultimate goal of understanding the radiative impacts of these species in the southeast and elsewhere. Here we address questions surrounding four key themes: gas-phase chemistry, aerosol chemistry, regional climate and chemistry interactions, and natural and anthropogenic emissions. We expect this review to serve as a guidance for future modeling efforts.

Simulating Local and Intercontinental Pollutant Effects of Biomass Burning: Integration of Several Remotely Sensed Datasets

NASA Technical Reports Server (NTRS)

Chatfield, Robert B.; Vastano, John A.; Guild, Liane; Hlavka, Christine; Brass, James A.; Russell, Philip B. (Technical Monitor)

1994-01-01

Burning to clear land for crops and to destroy pests is an integral and largely unavoidable part of tropical agriculture. It is easy to note but difficult to quantify using remote sensing. This report describes our efforts to integrate remotely sensed data into our computer model of tropical chemical trace-gas emissions, weather, and reaction chemistry (using the MM5 mesoscale model and our own Global-Regional Atmospheric Chemistry Simulator). The effects of burning over the continents of Africa and South America have been noticed in observations from several satellites. Smoke plumes hundreds of kilometers long may be seen individually, or may merge into a large smoke pall over thousands of kilometers of these continents. These features are related to intense pollution in the much more confined regions with heavy burning. These emissions also translocate nitrogen thousands of kilometers in the tropical ecosystems, with large fixed-nitrogen losses balanced partially by locally intense fertilization downwind, where nitric acid is rained out. At a much larger scale, various satellite measurements have indicated the escape of carbon monoxide and ozone into large filaments which extend across the Tropical and Southern Atlantic Ocean. Our work relates the source emissions, estimated in part from remote sensing, in part from conventional surface reports, to the concentrations of these gases over these intercontinental regions. We will mention work in progress to use meteorological satellite data (AVHRR, GOES, and Meteosat) to estimate the surface temperature and extent and height of clouds, and explain why these uses are so important in our computer simulations of global biogeochemistry. We will compare our simulations and interpretation of remote observations to the international cooperation involving Brazil, South Africa, and the USA in the TRACE-A (Transport and Atmospheric Chemistry near the Equator - Atlantic) and SAFARI (Southern Africa Fire Atmosphere Research Initiative) and remote-sensing /aircraft/ecosystem observational campaigns.

Southeast Atmosphere Studies: learning from model-observation syntheses

PubMed Central

Mao, Jingqiu; Carlton, Annmarie; Cohen, Ronald C.; Brune, William H.; Brown, Steven S.; Wolfe, Glenn M.; Jimenez, Jose L.; Pye, Havala O. T.; Ng, Nga Lee; Xu, Lu; McNeill, V. Faye; Tsigaridis, Kostas; McDonald, Brian C.; Warneke, Carsten; Guenther, Alex; Alvarado, Matthew J.; de Gouw, Joost; Mickley, Loretta J.; Leibensperger, Eric M.; Mathur, Rohit; Nolte, Christopher G.; Portmann, Robert W.; Unger, Nadine; Tosca, Mika; Horowitz, Larry W.

2018-01-01

Concentrations of atmospheric trace species in the United States have changed dramatically over the past several decades in response to pollution control strategies, shifts in domestic energy policy and economics, and economic development (and resulting emission changes) elsewhere in the world. Reliable projections of the future atmosphere require models to not only accurately describe current atmospheric concentrations, but to do so by representing chemical, physical and biological processes with conceptual and quantitative fidelity. Only through incorporation of the processes controlling emissions and chemical mechanisms that represent the key transformations among reactive molecules can models reliably project the impacts of future policy, energy and climate scenarios. Efforts to properly identify and implement the fundamental and controlling mechanisms in atmospheric models benefit from intensive observation periods, during which collocated measurements of diverse, speciated chemicals in both the gas and condensed phases are obtained. The Southeast Atmosphere Studies (SAS, including SENEX, SOAS, NOMADSS and SEAC4RS) conducted during the summer of 2013 provided an unprecedented opportunity for the atmospheric modeling community to come together to evaluate, diagnose and improve the representation of fundamental climate and air quality processes in models of varying temporal and spatial scales. This paper is aimed at discussing progress in evaluating, diagnosing and improving air quality and climate modeling using comparisons to SAS observations as a guide to thinking about improvements to mechanisms and parameterizations in models. The effort focused primarily on model representation of fundamental atmospheric processes that are essential to the formation of ozone, secondary organic aerosol (SOA) and other trace species in the troposphere, with the ultimate goal of understanding the radiative impacts of these species in the southeast and elsewhere. Here we address questions surrounding four key themes: gas-phase chemistry, aerosol chemistry, regional climate and chemistry interactions, and natural and anthropogenic emissions. We expect this review to serve as a guidance for future modeling efforts.

Southeast Atmosphere Studies: Learning from Model-Observation Syntheses

NASA Technical Reports Server (NTRS)

Mao, Jingqiu; Carlton, Annmarie; Cohen, Ronald C.; Brune, William H.; Brown, Steven S.; Wolfe, Glenn M.; Jimenez, Jose L.; Pye, Havala O. T.; Ng, Nga Lee; Xu, Lu;

Collaboration and critical thinking in an online chemistry environment

NASA Astrophysics Data System (ADS)

Kershisnik, Elizabeth Irene

The purpose of this dissertation was to examine collaboration and student's critical thinking and cognitive achievement within online chemistry courses. This quantitative study focused on the apparent lack of research relating collaboration and critical thinking in online science courses. Collaboration was determined using the small group collaboration model coding scheme, which examined student postings in asynchronous discussion forums for quantity, equality, and shareness. Critical thinking was measured using the chemistry concept reasoning test, the online self-diagnostic test, and also asynchronous student homework discussion postings that were coded using the community of inquiry cognitive presence indicators. Finally cognitive achievement was determined using quiz scores and the student's final grade. Even though no significant findings were revealed in this exploratory quasi-experimental study, this research did add to the educational technology knowledge base since very few studies have investigated the chemistry discipline in an online environment. Continued research in this area is vital to understanding how critical thinking progresses, how it can be assessed, and what factors in the classroom, be it virtual or face-to-face, have the greatest effect on critical thinking.

Assessment of Application Technology of Natural User Interfaces in the Creation of a Virtual Chemical Laboratory

NASA Astrophysics Data System (ADS)

Jagodziński, Piotr; Wolski, Robert

2015-02-01

Natural User Interfaces (NUI) are now widely used in electronic devices such as smartphones, tablets and gaming consoles. We have tried to apply this technology in the teaching of chemistry in middle school and high school. A virtual chemical laboratory was developed in which students can simulate the performance of laboratory activities similar to those that they perform in a real laboratory. Kinect sensor was used for the detection and analysis of the student's hand movements, which is an example of NUI. The studies conducted found the effectiveness of educational virtual laboratory. The extent to which the use of a teaching aid increased the students' progress in learning chemistry was examined. The results indicate that the use of NUI creates opportunities to both enhance and improve the quality of the chemistry education. Working in a virtual laboratory using the Kinect interface results in greater emotional involvement and an increased sense of self-efficacy in the laboratory work among students. As a consequence, students are getting higher marks and are more interested in the subject of chemistry.

On the outside looking in: redefining the role of analytical chemistry in the biosciences.

PubMed

Hare, Dominic J; New, Elizabeth J

2016-07-12

Biomedical research has moved on from the study of the structure of organs, cells and organelles. Today, the key questions that must be addressed to understand the body in health and disease are related to fundamental biochemistry: the distribution and speciation of chemicals, the regulation of chemical reactions, and the control of chemical environments. To see advances in this field, it is essential for analytical chemists to actively engage in this process, from beginning to end. In this Feature Article, we review the progress that has been made towards gaining an understanding of the chemistry of the body, while commenting on the intrinsic disconnect between new innovations in the field of analytical chemistry and practical application within the biosciences. We identify the challenges that prevent chemists from making a greater impact in this field, and highlight key steps for moving forward.

Analytical Chemistry in the Regulatory Science of Medical Devices.

PubMed

Wang, Yi; Guan, Allan; Wickramasekara, Samanthi; Phillips, K Scott

2018-06-12

In the United States, regulatory science is the science of developing new tools, standards, and approaches to assess the safety, efficacy, quality, and performance of all Food and Drug Administration-regulated products. Good regulatory science facilitates consumer access to innovative medical devices that are safe and effective throughout the Total Product Life Cycle (TPLC). Because the need to measure things is fundamental to the regulatory science of medical devices, analytical chemistry plays an important role, contributing to medical device technology in two ways: It can be an integral part of an innovative medical device (e.g., diagnostic devices), and it can be used to support medical device development throughout the TPLC. In this review, we focus on analytical chemistry as a tool for the regulatory science of medical devices. We highlight recent progress in companion diagnostics, medical devices on chips for preclinical testing, mass spectrometry for postmarket monitoring, and detection/characterization of bacterial biofilm to prevent infections.

Computational chemistry for NH 3 synthesis, hydrotreating, and NO x reduction: Three topics of special interest to Haldor Topsøe

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

Elnabawy, Ahmed O.; Rangarajan, Srinivas; Mavrikakis, Manos

Computational chemistry, especially density functional theory, has experienced a remarkable growth in terms of application over the last few decades. This is attributed to the improvements in theory and computing infrastructure that enable the analysis of systems of unprecedented size and detail at an affordable computational expense. In this perspective, we discuss recent progress and current challenges facing electronic structure theory in the context of heterogeneous catalysis. We specifically focus on the impact of computational chemistry in elucidating and designing catalytic systems in three topics of interest to Haldor Topsøe – ammonia, synthesis, hydrotreating, and NO x reduction. Furthermore, wemore » then discuss the common tools and concepts in computational catalysis that underline these topics and provide a perspective on the challenges and future directions of research in this area of catalysis research.« less

Quarterly progress report for the Chemical and Energy Research Section of the Chemical Technology Division: July--September 1997

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

Jubin, R.T.

This report summarizes the major activities conducted in the Chemical and Energy Research Section of the Chemical Technology Division at Oak Ridge National Laboratory (ORNL) during the period July--September 1997. The section conducts basic and applied research and development in chemical engineering, applied chemistry, and bioprocessing, with an emphasis on energy-driven technologies and advanced chemical separations for nuclear and waste applications. The report describes the various tasks performed within nine major areas of research: Hot Cell Operations, Process Chemistry and Thermodynamics, Molten Salt Reactor Experiment (MSRE) Remediation Studies, Chemistry Research, Biotechnology, Separations and Materials Synthesis, Fluid Structure and Properties, Biotechnologymore » Research, and Molecular Studies. The name of a technical contact is included with each task described, and readers are encouraged to contact these individuals if they need additional information.« less

Computational chemistry for NH 3 synthesis, hydrotreating, and NO x reduction: Three topics of special interest to Haldor Topsøe

DOE PAGES

Elnabawy, Ahmed O.; Rangarajan, Srinivas; Mavrikakis, Manos

2015-06-05

Computational chemistry, especially density functional theory, has experienced a remarkable growth in terms of application over the last few decades. This is attributed to the improvements in theory and computing infrastructure that enable the analysis of systems of unprecedented size and detail at an affordable computational expense. In this perspective, we discuss recent progress and current challenges facing electronic structure theory in the context of heterogeneous catalysis. We specifically focus on the impact of computational chemistry in elucidating and designing catalytic systems in three topics of interest to Haldor Topsøe – ammonia, synthesis, hydrotreating, and NO x reduction. Furthermore, wemore » then discuss the common tools and concepts in computational catalysis that underline these topics and provide a perspective on the challenges and future directions of research in this area of catalysis research.« less

All-inorganic Germanium nanocrystal films by cationic ligand exchange

DOE PAGES

Wheeler, Lance M.; Nichols, Asa W.; Chernomordik, Boris D.; ...

2016-01-21

In this study, we introduce a new paradigm for group IV nanocrystal surface chemistry based on room temperature surface activation that enables ionic ligand exchange. Germanium nanocrystals synthesized in a gas-phase plasma reactor are functionalized with labile, cationic alkylammonium ligands rather than with traditional covalently bound groups. We employ Fourier transform infrared and 1H nuclear magnetic resonance spectroscopies to demonstrate the alkylammonium ligands are freely exchanged on the germanium nanocrystal surface with a variety of cationic ligands, including short inorganic ligands such as ammonium and alkali metal cations. This ionic ligand exchange chemistry is used to demonstrate enhanced transport inmore » germanium nanocrystal films following ligand exchange as well as the first photovoltaic device based on an all-inorganic germanium nanocrystal absorber layer cast from solution. This new ligand chemistry should accelerate progress in utilizing germanium and other group IV nanocrystals for optoelectronic applications.« less

Carbon chemistry of circumstellar envelopes

NASA Technical Reports Server (NTRS)

Bieging, John H.

1990-01-01

The chemical composition of envelopes surrounding cool evolved stars, as determined from microwave spectroscopic observations, is reviewed. Emphasis is placed on recent observations with the new large mm-wavelength telescopes and interferometer arrays, and on new theoretical work, especially concerning ion-molecule chemistry of carbon-bearing in these envelopes. Thermal (as opposed to maser) emission lines are discussed. Much progress has been made in the past few years in the theoretical understanding of these objects. It is already clear, however, that observations with the new generation of mm-telescopes will require substantial improvements in the theoretical models to achieve a thorough understanding of the data now becoming available.

The Chemical Biology of HNO Signaling

PubMed Central

Bianco, Christopher L.; Toscano, John P.; Bartberger, Michael D.; Fukuto, Jon M.

2016-01-01

Nitroxyl (HNO) is a simple molecule with significant potential as a pharmacological agent. For example, its use in the possible treatment of heart failure has received recent attention due to its unique therapeutic properties. Recent progress has been made on the elucidation of the mechanisms associated with its biological signaling. Importantly, the biochemical mechanisms described for HNO bioactivity are consistent with its unique and novel chemical properties/reactivity. To date, much of the biology of HNO can be associated with interactions and modification of important regulatory thiol proteins. Herein will be provided a description of HNO chemistry and how this chemistry translates to some of its reported biological effects. PMID:27555493

Chemical Structures and Bioactivities of Sulfated Polysaccharides from Marine Algae

PubMed Central

Jiao, Guangling; Yu, Guangli; Zhang, Junzeng; Ewart, H. Stephen

2011-01-01

Sulfated polysaccharides and their lower molecular weight oligosaccharide derivatives from marine macroalgae have been shown to possess a variety of biological activities. The present paper will review the recent progress in research on the structural chemistry and the bioactivities of these marine algal biomaterials. In particular, it will provide an update on the structural chemistry of the major sulfated polysaccharides synthesized by seaweeds including the galactans (e.g., agarans and carrageenans), ulvans, and fucans. It will then review the recent findings on the anticoagulant/antithrombotic, antiviral, immuno-inflammatory, antilipidemic and antioxidant activities of sulfated polysaccharides and their potential for therapeutic application. PMID:21566795

Variability of isotope and major ion chemistry in the Allequash Basin, Wisconsin

USGS Publications Warehouse

Walker, John F.; Hunt, Randall J.; Bullen, Thomas D.; Krabbenhoft, David P.; Kendall, Carol

2003-01-01

As part of ongoing research conducted at one of the U.S. Geological Survey's Water, Energy, and Biogeochem-ical Budgets sites, work was undertaken to describe the spatial and temporal variability of stream and ground water isotopic composition and cation chemistry in the Trout Lake watershed, to relate the variability to the watershed flow system, and to identify the linkages of geochemical evolution and source of water in the watershed. The results are based on periodic sampling of sites at two scales along Allequash Creek, a small headwater stream in northern Wisconsin. Based on this sampling, there are distinct water isotopic and geochemical differences observed at a smaller hillslope scale and the larger Allequash Creek scale. The variability was larger than expected for this simple watershed, and is likely to be seen in more complex basins. Based on evidence from multiple isotopes and stream chemistry, the flow system arises from three main source waters (terrestrial-, lake-, or wetland-derived recharge) that can be identified along any flowpath using water isotopes together with geochemical characteristics such as iron concentrations. The ground water chemistry demonstrates considerable spatial variability that depends mainly on the flow-path length and water mobility through the aquifer. Calcium concentrations increase with increasing flowpath length, whereas strontium isotope ratios increase with increasing extent of stagnation in either the unsaturated or saturated zones as waters move from source to sink. The flowpath distribution we identify provides important constraints on the calibration of ground water flow models such as that undertaken by Pint et al. (this issue).

Development and Performance of the Modularized, High-performance Computing and Hybrid-architecture Capable GEOS-Chem Chemical Transport Model

NASA Astrophysics Data System (ADS)

Long, M. S.; Yantosca, R.; Nielsen, J.; Linford, J. C.; Keller, C. A.; Payer Sulprizio, M.; Jacob, D. J.

2014-12-01

The GEOS-Chem global chemical transport model (CTM), used by a large atmospheric chemistry research community, has been reengineered to serve as a platform for a range of computational atmospheric chemistry science foci and applications. Development included modularization for coupling to general circulation and Earth system models (ESMs) and the adoption of co-processor capable atmospheric chemistry solvers. This was done using an Earth System Modeling Framework (ESMF) interface that operates independently of GEOS-Chem scientific code to permit seamless transition from the GEOS-Chem stand-alone serial CTM to deployment as a coupled ESM module. In this manner, the continual stream of updates contributed by the CTM user community is automatically available for broader applications, which remain state-of-science and directly referenceable to the latest version of the standard GEOS-Chem CTM. These developments are now available as part of the standard version of the GEOS-Chem CTM. The system has been implemented as an atmospheric chemistry module within the NASA GEOS-5 ESM. The coupled GEOS-5/GEOS-Chem system was tested for weak and strong scalability and performance with a tropospheric oxidant-aerosol simulation. Results confirm that the GEOS-Chem chemical operator scales efficiently for any number of processes. Although inclusion of atmospheric chemistry in ESMs is computationally expensive, the excellent scalability of the chemical operator means that the relative cost goes down with increasing number of processes, making fine-scale resolution simulations possible.

Hybrid Grid and Basis Set Approach to Quantum Chemistry DMRG

NASA Astrophysics Data System (ADS)

Stoudenmire, Edwin Miles; White, Steven

We present a new approach for using DMRG for quantum chemistry that combines the advantages of a basis set with that of a grid approximation. Because DMRG scales linearly for quasi-one-dimensional systems, it is feasible to approximate the continuum with a fine grid in one direction while using a standard basis set approach for the transverse directions. Compared to standard basis set methods, we reach larger systems and achieve better scaling when approaching the basis set limit. The flexibility and reduced costs of our approach even make it feasible to incoporate advanced DMRG techniques such as simulating real-time dynamics. Supported by the Simons Collaboration on the Many-Electron Problem.

The micro-environmental impact of volatile organic compound emissions from large-scale assemblies of people in a confined space

USDA-ARS?s Scientific Manuscript database

Large-scale assemblies of people in a con'ned space can exert signi'cant impacts on the local air chemistry due to human emissions of volatile organics. Variations of air-quality in such small scale can be studied by quantifying 'ngerprint volatile organic compounds (VOCs) such as acetone, toluene, ...

A statistical intercomparison between "urban" and "rural" precipitation chemistry data from greater Manchester and two nearby secondary national network sites in the United Kingdom

NASA Astrophysics Data System (ADS)

Lee, David S.; Longhurst, James W. S.

Precipitation chemistry data from a dense urban monitoring network in Greater Manchester, northwest England, were compared with interpolated values from the U.K. secondary national acid deposition monitoring network for the year 1988. Differences were found to be small. However, when data from individual sites from the Greater Manchester network were compared with data from the two nearest secondary national network sites, significant differences were found using simple and complex statistical analyses. Precipitation chemistry at rural sites could be similar to that at urban sites, but the sources of some ions were thought to be different. The synoptic-scale gradients of precipitation chemistry, as shown by the secondary national network, also accounted for some of the differences.

Atmospheric Chemistry and Air Pollution

DOE PAGES

Gaffney, Jeffrey S.; Marley, Nancy A.

2003-01-01

Atmospheric chemistry is an important discipline for understanding air pollution and its impacts. This mini-review gives a brief history of air pollution and presents an overview of some of the basic photochemistry involved in the production of ozone and other oxidants in the atmosphere. Urban air quality issues are reviewed with a specific focus on ozone and other oxidants, primary and secondary aerosols, alternative fuels, and the potential for chlorine releases to amplify oxidant chemistry in industrial areas. Regional air pollution issues such as acid rain, long-range transport of aerosols and visibility loss, and the connections of aerosols to ozonemore » and peroxyacetyl nitrate chemistry are examined. Finally, the potential impacts of air pollutants on the global-scale radiative balances of gases and aerosols are discussed briefly.« less

Microscale--The Way of the Future.

ERIC Educational Resources Information Center

Waterman, Edward L.; Thompson, Stephen

1989-01-01

Small-scale chemistry employs a modern design philosophy and small, inexpensive plastic apparatus to create a learning laboratory that fosters creativity, invention, and problem solving. This article describes the characteristics of the small-scale activities. A n-solutions chemical reaction matrix is provided with examples of classroom use. (YP)

Exhaust Gas Emissions from a Rotating Detonation-wave Engine

NASA Astrophysics Data System (ADS)

Kailasanath, Kazhikathra; Schwer, Douglas

2015-11-01

Rotating detonation-wave engines (RDE) are a form of continuous detonation-wave engines. They potentially provide further gains in performance than an intermittent or pulsed detonation-wave engine (PDE). The overall flow field in an idealized RDE, primarily consisting of two concentric cylinders, has been discussed in previous meetings. Because of the high pressures involved and the lack of adequate reaction mechanisms for this regime, previous simulations have typically used simplified chemistry models. However, understanding the exhaust species concentrations in propulsion devices is important for both performance considerations as well as estimating pollutant emissions. Progress towards addressing this need will be discussed in this talk. In this approach, an induction parameter model is used for simulating the detonation but a more detailed finite-chemistry model including NOx chemistry is used in the expansion flow region, where the pressures are lower and the uncertainties in the chemistry model are greatly reduced. Results show that overall radical concentrations in the exhaust flow are substantially lower than from earlier predictions with simplified models. The performance of a baseline hydrogen/air RDE increased from 4940 s to 5000 s with the expansion flow chemistry, due to recombination of radicals and more production of H2O, resulting in additional heat release. Work sponsored by the Office of Naval Research.

Bioorthogonal chemistry: strategies and recent development

PubMed Central

Ramil, Carlo P.; Lin, Qing

2013-01-01

The use of covalent chemistry to track biomolecules in their native environment—a focus of bioorthogonal chemistry—has received considerable interests recently among chemical biologists and organic chemists alike. To facilitate wider adoption of bioorthogonal chemistry in biomedical research, a central effort in the last few years has been focused on the optimization of a few known bioorthogonal reactions, particularly with respective to reaction kinetics improvement, novel genetic encoding systems, and fluorogenic reactions for bioimaging. During these optimizations, three strategies have emerged, including the use of ring strain for substrate activation in the cycloaddition reactions, the discovery of new ligands and privileged substrates for accelerated metal-catalysed reactions, and the design of substrates with pre-fluorophore structures for rapid “turn-on” fluorescence after selective bioorthogonal reactions. In addition, new bioorthogonal reactions based on either modified or completely unprecedented reactant pairs have been reported. Finally, increasing attention has been directed toward the development of mutually exclusive bioorthogonal reactions and their applications in multiple labeling of a biomolecule in cell culture. In this feature article, we wish to present the recent progress in bioorthogonal reactions through the selected examples that highlight the above-mentioned strategies. Considering increasing sophistication in bioorthogonal chemistry development, we strive to project several exciting opportunities where bioorthogonal chemistry can make a unique contribution to biology in near future. PMID:24145483

Oceanic Chemistry and Biology Group (ONR Code 422CB) Program Science Report, FY 81,

DTIC Science & Technology

1982-03-01

instruments to provide the tools needed by the marine chemical conmunity to address small scale length features and rapidly f evolving phenomena. Underway...Through a combined application of field and laboratory studies an attempt is being made to identify the marine abiotic processes which are potentially...Biodeterioration Dissolved Organics Particulate Matter Bioluminescence HEBBLE Sediment Traps Bioturbation Marine Biology STIE Boring Organisms Marine Chemistry

Aerosols from fires: an examination of the effects on ozone photochemistry in the Western United States.

PubMed

Jiang, Xiaoyan; Wiedinmyer, Christine; Carlton, Annmarie G

2012-11-06

This study presents a first attempt to investigate the roles of fire aerosols in ozone (O(3)) photochemistry using an online coupled meteorology-chemistry model, the Weather Research and Foresting model with Chemistry (WRF-Chem). Four 1-month WRF-Chem simulations for August 2007, with and without fire emissions, were carried out to assess the sensitivity of O(3) predictions to the emissions and subsequent radiative feedbacks associated with large-scale fires in the Western United States (U.S.). Results show that decreases in planetary boundary layer height (PBLH) resulting from the radiative effects of fire aerosols and increases in emissions of nitrogen oxides (NO(x)) and volatile organic compounds (VOCs) from the fires tend to increase modeled O(3) concentrations near the source. Reductions in downward shortwave radiation reaching the surface and surface temperature due to fire aerosols cause decreases in biogenic isoprene emissions and J(NO(2)) photolysis rates, resulting in reductions in O(3) concentrations by as much as 15%. Thus, the results presented in this study imply that considering the radiative effects of fire aerosols may reduce O(3) overestimation by traditional photochemical models that do not consider fire-induced changes in meteorology; implementation of coupled meteorology-chemistry models are required to simulate the atmospheric chemistry impacted by large-scale fires.

Learning Progressions, Vertical Scales, and Testable Hypotheses: Promising Intuitions and Points for Clarification

ERIC Educational Resources Information Center

Maul, Andrew

2015-01-01

Briggs and Peck [in "Using Learning Progressions to Design Vertical Scales That Support Coherent Inferences about Student Growth"] call for greater care in the conceptualization of the target attributes of students, or "what it is that is growing from grade to grade." In particular, they argue that learning progressions can…

Chemistry Resolved Kinetic Flow Modeling of TATB Based Explosives

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

Vitello, P A; Fried, L E; Howard, W M

2011-07-21

Detonation waves in insensitive, TATB based explosives are believed to have multi-time scale regimes. The initial burn rate of such explosives has a sub-microsecond time scale. However, significant late-time slow release in energy is believed to occur due to diffusion limited growth of carbon. In the intermediate time scale concentrations of product species likely change from being in equilibrium to being kinetic rate controlled. They use the thermo-chemical code CHEETAH linked to an ALE hydrodynamics code to model detonations. They term their model chemistry resolved kinetic flow as CHEETAH tracks the time dependent concentrations of individual species in the detonationmore » wave and calculates EOS values based on the concentrations. A HE-validation suite of model simulations compared to experiments at ambient, hot, and cold temperatures has been developed. They present here a new rate model and comparison with experimental data.« less

Time scales for molecule formation by ion-molecule reactions

NASA Technical Reports Server (NTRS)

Langer, W. D.; Glassgold, A. E.

1976-01-01

Analytical solutions are obtained for nonlinear differential equations governing the time-dependence of molecular abundances in interstellar clouds. Three gas-phase reaction schemes are considered separately for the regions where each dominates. The particular case of CO, and closely related members of the Oh and CH families of molecules, is studied for given values of temperature, density, and the radiation field. Nonlinear effects and couplings with particular ions are found to be important. The time scales for CO formation range from 100,000 to a few million years, depending on the chemistry and regime. The time required for essentially complete conversion of C(+) to CO in the region where the H3(+) chemistry dominates is several million years. Because this time is longer than or comparable to dynamical time scales for dense interstellar clouds, steady-state abundances may not be observed in such clouds.

Perspectives on integrated modeling of transport processes in semiconductor crystal growth

NASA Technical Reports Server (NTRS)

Brown, Robert A.

1992-01-01

The wide range of length and time scales involved in industrial scale solidification processes is demonstrated here by considering the Czochralski process for the growth of large diameter silicon crystals that become the substrate material for modern microelectronic devices. The scales range in time from microseconds to thousands of seconds and in space from microns to meters. The physics and chemistry needed to model processes on these different length scales are reviewed.

A stochastic multi-scale method for turbulent premixed combustion

NASA Astrophysics Data System (ADS)

Cha, Chong M.

2002-11-01

The stochastic chemistry algorithm of Bunker et al. and Gillespie is used to perform the chemical reactions in a transported probability density function (PDF) modeling approach of turbulent combustion. Recently, Kraft & Wagner have demonstrated a 100-fold gain in computational speed (for a 100 species mechanism) using the stochastic approach over the conventional, direct integration method of solving for the chemistry. Here, the stochastic chemistry algorithm is applied to develop a new transported PDF model of turbulent premixed combustion. The methodology relies on representing the relevant spatially dependent physical processes as queuing events. The canonical problem of a one-dimensional premixed flame is used for validation. For the laminar case, molecular diffusion is described by a random walk. For the turbulent case, one of two different material transport submodels can provide the necessary closure: Taylor dispersion or Kerstein's one-dimensional turbulence approach. The former exploits ``eddy diffusivity'' and hence would be much more computationally tractable for practical applications. Various validation studies are performed. Results from the Monte Carlo simulations compare well to asymptotic solutions of laminar premixed flames, both with and without high activation temperatures. The correct scaling of the turbulent burning velocity is predicted in both Damköhler's small- and large-scale turbulence limits. The effect of applying the eddy diffusivity concept in the various regimes is discussed.

Natural history of Niemann-Pick disease type C in a multicentre observational retrospective cohort study.

PubMed

Wraith, J E; Guffon, N; Rohrbach, M; Hwu, W L; Korenke, G C; Bembi, B; Luzy, C; Giorgino, R; Sedel, F

2009-11-01

Niemann-Pick disease type C (NP-C) is a devastating genetic disorder characterised by progressive neurological deterioration. However, data on the progression of neurological manifestations, particularly across different patient age-of-disease onsets, are limited. This is an observational retrospective cohort study designed to assess the progression of neurological disease in patients with NP-C. Physicians were asked to retrospectively complete a web-based questionnaire for each patient, at diagnosis and at up to three follow-up visits. An NP-C-specific disability scale was used to measure disease progression. The scale comprised four key parameters of neurological disease progression; ambulation, manipulation, language and swallowing. Disease progression was evaluated based on the annual rate of change in each parameter and the composite score using a linear mixed model analysis, and by classifying patients according to the number of worsened parameters during the observation period. Data were collected from 57 patients. The rate of deterioration was similar across the four individual parameters of the disability scale. The mean (95% CI) annual disease progression was +0.12 (0.09, 0.15) units. Among patients with a time interval of at least 1 year between diagnosis and last visit (n=49), 42 (86%) patients had progressed disease and 7 (14%) patients had stable disease. Disease progression was consistently more rapid in patients diagnosed in early childhood, compared with those diagnosed in late childhood, or with juvenile or adult presentation. In conclusion, our findings showed a progression in all four parameters of the disability scale, representing a continuous, unbroken progression of neurological manifestations.

Rating disease progression of Friedreich’s ataxia by the International Cooperative Ataxia Rating Scale: analysis of a 603-patient database

PubMed Central

Coppard, Nicholas; Cooper, Jonathon M.; Delatycki, Martin B.; Dürr, Alexandra; Di Prospero, Nicholas A.; Giunti, Paola; Lynch, David R.; Schulz, J. B.; Rummey, Christian; Meier, Thomas

2013-01-01

The aim of this cross-sectional study was to analyse disease progression in Friedreich’s ataxia as measured by the International Cooperative Ataxia Rating Scale. Single ratings from 603 patients with Friedreich’s ataxia were analysed as a function of disease duration, age of onset and GAA repeat lengths. The relative contribution of items and subscales to the total score was studied as a function of disease progression. In addition, the scaling properties were assessed using standard statistical measures. Average total scale progression per year depends on the age of disease onset, the time since diagnosis and the GAA repeat length. The age of onset inversely correlates with increased GAA repeat length. For patients with an age of onset ≤14 years associated with a longer repeat length, the average yearly rate of decline was 2.5 ± 0.18 points in the total International Cooperative Ataxia Rating Scale for the first 20 years of disease duration, whereas patients with a later onset progress more slowly (1.8 ± 0.27 points/year). Ceiling effects in posture, gait and lower limb scale items lead to a reduced sensitivity of the scale in the severely affected population with a total score of >60 points. Psychometric scaling analysis shows generally favourable properties for the total scale, but the subscale grouping could be improved. This cross-sectional study provides a detailed characterization of the International Cooperative Ataxia Rating Scale. The analysis further provides rates of change separated for patients with early and late disease onset, which is driven by the GAA repeat length. Differences in the subscale dynamics merit consideration in the design of future clinical trials applying this scale as a neurological assessment instrument in Friedreich’s ataxia. PMID:23365101

COMMODITY SCALE SYNTHESIS OF 1-METHYLIMIDAZOLE BASED IONIC LIQUIDS USING A SPINNING TUBE-IN-TUBE REACTOR

EPA Science Inventory

The continuous large-scale preparation of several 1-methylimidazole based ionic liquids was carried out using a Spinning Tube-in-Tube (STT) reactor (manufactured by Kreido Laboratories). This reactor, which embodies and facilitates the use of Green Chemistry principles and Proce...

Inclusive Resources for Science and Special Educational Needs.

ERIC Educational Resources Information Center

Fenton, Adrian

2002-01-01

Introduces a CD-ROM that provides support for inclusive science and special education. Provides a full-scale investigation, resources for lessons, and management strategies for special needs students in science, and includes the themes of coastline protection, micro-scale chemistry, torches and color, fast plants, and flashcards software. (YDS)

RESEARCH AND DEMONSTRATION OF ELECTROSPUN NANOFIBER FILTERS: MULTIFUNCTIONAL, CHEMICALLY ACTIVE FILTRATION TECHNOLOGIES FOR SMALL-SCALE WATER TREATMENT SYSTEMS

EPA Science Inventory

This work will provide the production framework for next-generation treatment technologies capable of targeting diverse chemical pollutants over a range of water chemistries and application scales. Tangible outcomes include a wealth of demonstration data and standard operat...

Use of Assessments in College Chemistry Courses: Examining Students' Prior Conceptual Knowledge, Chemistry Self-efficacy, and Attitude

NASA Astrophysics Data System (ADS)

Villafane-Garcia, Sachel M.

Students' retention in STEM-related careers is of great concern for educators and researchers, especially the retention of underrepresented groups such as females, Hispanics, and Blacks in these careers. Therefore it is important to study factors that could potentially influence students' decision to stay in STEM. The work described in this dissertation involved three research studies where assessments have been used in college chemistry courses to assess students' prior content knowledge, chemistry-self-efficacy, and attitude toward science. These three factors have been suggested to have an influence on students' performance in a course and could eventually be a retention factor. The first research study involved the development and use of an instrument to measure biochemistry prior knowledge of foundational concepts from chemistry and biology that are considered important for biochemistry learning. This instrument was developed with a parallel structure where three items were used to measure a concept and common incorrect ideas were used as distractors. The specific structure of this instrument allows the identification of common incorrect ideas that students have when entering biochemistry and that can hinder students' learning of biochemistry concepts. This instrument was given as pre/posttest to students enrolled in introductory biochemistry courses. The findings indicated that some incorrect ideas are persistent even after instruction, as is the case for bond energy and the structure of the alpha helix concepts. This study highlights the importance of measuring prior conceptual knowledge; so that instructors can plan interventions to help students overcome their incorrect ideas. For the second research study, students' chemistry self-efficacy was measured five times during a semester of preparatory college chemistry. Chemistry self-efficacy beliefs have been linked to students' achievement, and students with stronger self-efficacy are more likely to try challenging tasks and persist in them, which will help them to stay in STEM. Using multilevel modeling analysis to examine potential differences in students' self-efficacy beliefs by sex and race/ethnicity, it was found that there were some differences in the trends by race/ethnicity. In particular, we found that for Hispanic and Black males the trends were negative when compared with White males. This study highlights the importance of measuring self-efficacy at different time points in the semester and for instructors to be aware of potential differences in their students' confidence when working on a chemistry task. The third research study involves the use of the Test of Science Related Attitudes (TOSRA) in an introductory chemistry course. A shortened version of the instrument that includes three scales, normality of scientists, attitude toward inquiry, and career interest in science was used. The first purpose of this study was to gather validity evidence for the internal structure of the instrument with college chemistry students. Using measurement invariance analysis by sex and race/ethnicity, it was found that the internal structure holds by sex, but it did not hold for Blacks in our sample. Further analysis revealed problems with the normality scales for Blacks. The second purpose was to examine the relationship between the scales of TOSRA, achievement in chemistry, and math prior knowledge. Using Structural Equation Modeling (SEM) it was found that two of the TOSRA scales, attitude toward inquiry and career interest in science, have a small but significant influence on students' achievement in chemistry. This study highlights the importance of examining if the scores apply similarly for different group of students in a population, since the scores on these assessments could be used to make decisions that will affect student. The research studies presented in this work are a step forward with our intention to understand better the factors that can influence students' decisions to stay or leave STEM-related careers. Each study has provided psychometric evidence for the use of three different assessments in college chemistry courses. Instructors can use these assessments in large and small lecture classrooms. Information obtained from these assessments can then be used to make target interventions to help students learn and/or be more confident on a given task. Also, it highlights the importance to look at different group of students, such as the underrepresented groups, since response trends may be different. Being aware of students' diverse needs will help us to understand some of the challenges that student face in the chemistry classroom. Understanding some of these challenges will help instructors be more prepared for teaching.

Microgravity Science and Applications Flight Programs, January - March 1987, selected papers, volume 1

NASA Technical Reports Server (NTRS)

1988-01-01

A compilation of papers presented at this conference is given. The science dealing with materials and fluids and with fundamental studies in physics and chemistry in a low gravity environment is examined. Program assessments are made along with directions for progress in the future use of the space shuttle program.

ALTERED SOIL-SOIL WATER INTERACTION INFERRED FROM STREAM WATER CHEMISTRY AT AN ARTIFICIALLY ACIDIFIED WATERSHED AT BEAR BROOK WATERSHED, MAINE. (R825762)

EPA Science Inventory

The perspectives, information and conclusions conveyed in research project abstracts, progress reports, final reports, journal abstracts and journal publications convey the viewpoints of the principal investigator and may not represent the views and policies of ORD and EPA. Concl...

ALTERED SOIL-SOIL WATER INTERACTIONS INFERRED FROM STREAMWATER CHEMISTRY AT AN ARTIFICALLY ACIDIFIED WATERSHED AT BEAR BROOK WATERSHED, MAINE USA. (R825762)

EPA Science Inventory

The perspectives, information and conclusions conveyed in research project abstracts, progress reports, final reports, journal abstracts and journal publications convey the viewpoints of the principal investigator and may not represent the views and policies of ORD and EPA. Concl...

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"…

Changes in soil amino composition and microbial N acquisition strategies in response to woody plant invasion of grasslands

USDA-ARS?s Scientific Manuscript database

Changes in land cover have the potential to alter nutrient cycling through changes in carbon input chemistry, microbial community structure, and even soil structure. In the Rio Grande plains region of southern Texas, overgrazing and fire suppression have resulted in progressive encroachment of N-fix...

COMBINING ATOM TRANSFER RADICAL POLYMERIZATION AND DISULFIDE /THIOL REDOX CHEMISTRY: A ROUTE TO WELL-DEFINED (BIO)DEGRADABLE POLYMERIC MATERIALS. (R829580)

EPA Science Inventory

The perspectives, information and conclusions conveyed in research project abstracts, progress reports, final reports, journal abstracts and journal publications convey the viewpoints of the principal investigator and may not represent the views and policies of ORD and EPA. Concl...

Self-Paced Tutorial Courses for Mineral Science - Metallurgy Departments. Final Progress Report (July 1975-August 1980).

ERIC Educational Resources Information Center

Twidwell, L. G.

Four courses in extractive metallurgy (Pyrometallurgy, Hydrometallurgy, Electrometallurgy; and Physical Chemistry of Iron and Steel) were prepared in a modular, self-paced format. Development of the course materials included: (1) preparation of course outlines by unit coordinators and advisory committees; (2) approval of course outlines (included…

IMPACTS OF AMMONIUM SULFATE TREATMENT ON THE FOLIAR CHEMISTRY OF FOREST TREES AT THE BEAR BROOK WATERSHED IN MAINE. (R825762)

EPA Science Inventory

The perspectives, information and conclusions conveyed in research project abstracts, progress reports, final reports, journal abstracts and journal publications convey the viewpoints of the principal investigator and may not represent the views and policies of ORD and EPA. Concl...

Analytical Chemistry Division. Annual progress report for period ending December 31, 1980

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

Lyon, W.S.

1981-05-01

This report is divided into: analytical methodology; mass and emission spectrometry; technical support; bio/organic analysis; nuclear and radiochemical analysis; quality assurance, safety, and tabulation of analyses; supplementary activities; and presentation of research results. Separate abstracts were prepared for the technical support, bio/organic analysis, and nuclear and radiochemical analysis. (DLC)

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

Boparai, A. S.; Bowers, D. L.; Graczyk, D. G.

This report summarizes the activities of the Analytical Chemistry Laboratory (ACL) at Argonne National Laboratory (ANL) for Fiscal Year (FY) 1998 (October 1997 through September 1998). This annual progress report, which is the fifteenth in this series for the ACL, describes effort on continuing projects, work on new projects, and contributions of the ACL staff to various programs at ANL.

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

Green, D. W.; Boparai, A. S.; Bowers, D. L.

This report summarizes the activities of the Analytical Chemistry Laboratory (ACL) at Argonne National Laboratory (ANL) for Fiscal Year (FY) 1999 (October 1998 through September 1999). This annual progress report, which is the sixteenth in this series for the ACL, describes effort on continuing projects, work on new projects, and contributions of the ACL staff to various programs at ANL.

CHEMISTRY OF DISSOLVED ORGANIC CARBON AT BEAR BROOK WATERSHED, MAINE: STREAM WATER RESPONSE TO (NH4)2SO4 ADDITIONS. (R825762)

EPA Science Inventory

The perspectives, information and conclusions conveyed in research project abstracts, progress reports, final reports, journal abstracts and journal publications convey the viewpoints of the principal investigator and may not represent the views and policies of ORD and EPA. Concl...

Mars aqueous chemistry experiment

NASA Technical Reports Server (NTRS)

Clark, Benton C.; Mason, Larry W.

1994-01-01

Mars Aqueous Chemistry Experiment (MACE) is designed to conduct a variety of measurements on regolith samples, encompassing mineral phase analyses, chemical interactions with H2O, and physical properties determinations. From these data, much can be learned or inferred regarding the past weathering environment, the contemporaneous soil micro-environments, and the general chemical and physical state of the Martian regolith. By analyzing both soil and duricrust samples, the nature of the latter may become more apparent. Sites may be characterized for comparative purposes and criteria could be set for selection of high priority materials on future sample return missions. The second year of the MACE project has shown significant progress in two major areas. MACE Instrument concept definition is a baseline design that has been generated for the complete MACE instrument, including definition of analysis modes, mass estimates and thermal model. The design includes multiple reagent reservoirs, 10 discrete analysis cells, sample manipulation capability, and thermal control. The MACE Measurement subsystems development progress is reported regarding measurement capabilities for aqueous ion sensing, evolved gas sensing, solution conductivity measurement, reagent addition (titration) capabilities, and optical sensing of suspended particles.

Recent progress in [11 C]carbon dioxide ([11 C]CO2 ) and [11 C]carbon monoxide ([11 C]CO) chemistry.

PubMed

Taddei, Carlotta; Gee, Antony D

2018-03-01

[ 11 C]Carbon dioxide ([ 11 C]CO 2 ) and [ 11 C]carbon monoxide ([ 11 C]CO) are 2 attractive precursors for labelling the carbonyl position (C═O) in a vast range of functionalised molecules (eg, ureas, amides, and carboxylic acids). The development of radiosynthetic methods to produce functionalised 11 C-labelled compounds is required to enhance the radiotracers available for positron emission tomography, molecular, and medical imaging applications. Following a brief summary of secondary 11 C-precursor production and uses, the review focuses on recent progress with direct 11 C-carboxylation routes with [ 11 C]CO 2 and 11 C-carbonylation with [ 11 C]CO. Novel approaches to generate [ 11 C]CO using CO-releasing molecules (CO-RMs), such as silacarboxylic acids and disilanes, applied to radiochemistry are described and compared with standard [ 11 C]CO production methods. These innovative [ 11 C]CO synthesis strategies represent efficient and reliable [ 11 C]CO production processes, enabling the widespread use of [ 11 C]CO chemistry within the wider radiochemistry community. Copyright © 2017 John Wiley & Sons, Ltd.

High precision optical spectroscopy and quantum state selected photodissociation of ultracold 88Sr2 molecules in an optical lattice

NASA Astrophysics Data System (ADS)

McDonald, Mickey

2017-04-01

Over the past several decades, rapid progress has been made toward the accurate characterization and control of atoms, epitomized by the ever-increasing accuracy and precision of optical atomic lattice clocks. Extending this progress to molecules will have exciting implications for chemistry, condensed matter physics, and precision tests of physics beyond the Standard Model. My thesis describes work performed over the past six years to establish the state of the art in manipulation and quantum control of ultracold molecules. We describe a thorough set of measurements characterizing the rovibrational structure of weakly bound 88Sr2 molecules from several different perspectives, including determinations of binding energies; linear, quadratic, and higher order Zeeman shifts; transition strengths between bound states; and lifetimes of narrow subradiant states. Finally, we discuss measurements of photofragment angular distributions produced by photodissociation of molecules in single quantum states, leading to an exploration of quantum-state-resolved ultracold chemistry. The images of exploding photofragments produced in these studies exhibit dramatic interference effects and strongly violate semiclassical predictions, instead requiring a fully quantum mechanical description.

Mars aqueous chemistry experiment

NASA Astrophysics Data System (ADS)

Clark, Benton C.; Mason, Larry W.

1994-06-01

Mars Aqueous Chemistry Experiment (MACE) is designed to conduct a variety of measurements on regolith samples, encompassing mineral phase analyses, chemical interactions with H2O, and physical properties determinations. From these data, much can be learned or inferred regarding the past weathering environment, the contemporaneous soil micro-environments, and the general chemical and physical state of the Martian regolith. By analyzing both soil and duricrust samples, the nature of the latter may become more apparent. Sites may be characterized for comparative purposes and criteria could be set for selection of high priority materials on future sample return missions. The second year of the MACE project has shown significant progress in two major areas. MACE Instrument concept definition is a baseline design that has been generated for the complete MACE instrument, including definition of analysis modes, mass estimates and thermal model. The design includes multiple reagent reservoirs, 10 discrete analysis cells, sample manipulation capability, and thermal control. The MACE Measurement subsystems development progress is reported regarding measurement capabilities for aqueous ion sensing, evolved gas sensing, solution conductivity measurement, reagent addition (titration) capabilities, and optical sensing of suspended particles.

ANNUAL REPORT, JULY 1, 1958

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

None

1959-02-01

This annual report of Brookhaven National Laboratory describes its program and activities for the fiscal year 1958. The progress and trends of the research program are presented along with a description of the operational, service, and administrative activities of the Laboratory. The scientific and technical details of the many research and development activities are covered more fully in scientific and technical periodicals and in the quarterly scientific progress reports and other scientiflc reports of the Laboratory. A list of all publications for July 1, 1957 to June 30, 1958, is given. Status and progress are given in fields of physics,more » accelerator development, instrumentation, applied mathematics, chemistry, nuclear engineering, biology, and medical research. (For preceding period see BNL-462.) (W.D.M.)« less

Computational Materials Science and Chemistry: Accelerating Discovery and Innovation through Simulation-Based Engineering and Science

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

Crabtree, George; Glotzer, Sharon; McCurdy, Bill

This report is based on a SC Workshop on Computational Materials Science and Chemistry for Innovation on July 26-27, 2010, to assess the potential of state-of-the-art computer simulations to accelerate understanding and discovery in materials science and chemistry, with a focus on potential impacts in energy technologies and innovation. The urgent demand for new energy technologies has greatly exceeded the capabilities of today's materials and chemical processes. To convert sunlight to fuel, efficiently store energy, or enable a new generation of energy production and utilization technologies requires the development of new materials and processes of unprecedented functionality and performance. Newmore » materials and processes are critical pacing elements for progress in advanced energy systems and virtually all industrial technologies. Over the past two decades, the United States has developed and deployed the world's most powerful collection of tools for the synthesis, processing, characterization, and simulation and modeling of materials and chemical systems at the nanoscale, dimensions of a few atoms to a few hundred atoms across. These tools, which include world-leading x-ray and neutron sources, nanoscale science facilities, and high-performance computers, provide an unprecedented view of the atomic-scale structure and dynamics of materials and the molecular-scale basis of chemical processes. For the first time in history, we are able to synthesize, characterize, and model materials and chemical behavior at the length scale where this behavior is controlled. This ability is transformational for the discovery process and, as a result, confers a significant competitive advantage. Perhaps the most spectacular increase in capability has been demonstrated in high performance computing. Over the past decade, computational power has increased by a factor of a million due to advances in hardware and software. This rate of improvement, which shows no sign of abating, has enabled the development of computer simulations and models of unprecedented fidelity. We are at the threshold of a new era where the integrated synthesis, characterization, and modeling of complex materials and chemical processes will transform our ability to understand and design new materials and chemistries with predictive power. In turn, this predictive capability will transform technological innovation by accelerating the development and deployment of new materials and processes in products and manufacturing. Harnessing the potential of computational science and engineering for the discovery and development of materials and chemical processes is essential to maintaining leadership in these foundational fields that underpin energy technologies and industrial competitiveness. Capitalizing on the opportunities presented by simulation-based engineering and science in materials and chemistry will require an integration of experimental capabilities with theoretical and computational modeling; the development of a robust and sustainable infrastructure to support the development and deployment of advanced computational models; and the assembly of a community of scientists and engineers to implement this integration and infrastructure. This community must extend to industry, where incorporating predictive materials science and chemistry into design tools can accelerate the product development cycle and drive economic competitiveness. The confluence of new theories, new materials synthesis capabilities, and new computer platforms has created an unprecedented opportunity to implement a "materials-by-design" paradigm with wide-ranging benefits in technological innovation and scientific discovery. The Workshop on Computational Materials Science and Chemistry for Innovation was convened in Bethesda, Maryland, on July 26-27, 2010. Sponsored by the Department of Energy (DOE) Offices of Advanced Scientific Computing Research and Basic Energy Sciences, the workshop brought together 160 experts in materials science, chemistry, and computational science representing more than 65 universities, laboratories, and industries, and four agencies. The workshop examined seven foundational challenge areas in materials science and chemistry: materials for extreme conditions, self-assembly, light harvesting, chemical reactions, designer fluids, thin films and interfaces, and electronic structure. Each of these challenge areas is critical to the development of advanced energy systems, and each can be accelerated by the integrated application of predictive capability with theory and experiment. The workshop concluded that emerging capabilities in predictive modeling and simulation have the potential to revolutionize the development of new materials and chemical processes. Coupled with world-leading materials characterization and nanoscale science facilities, this predictive capability provides the foundation for an innovation ecosystem that can accelerate the discovery, development, and deployment of new technologies, including advanced energy systems. Delivering on the promise of this innovation ecosystem requires the following: Integration of synthesis, processing, characterization, theory, and simulation and modeling. Many of the newly established Energy Frontier Research Centers and Energy Hubs are exploiting this integration. Achieving/strengthening predictive capability in foundational challenge areas. Predictive capability in the seven foundational challenge areas described in this report is critical to the development of advanced energy technologies. Developing validated computational approaches that span vast differences in time and length scales. This fundamental computational challenge crosscuts all of the foundational challenge areas. Similarly challenging is coupling of analytical data from multiple instruments and techniques that are required to link these length and time scales. Experimental validation and quantification of uncertainty in simulation and modeling. Uncertainty quantification becomes increasingly challenging as simulations become more complex. Robust and sustainable computational infrastructure, including software and applications. For modeling and simulation, software equals infrastructure. To validate the computational tools, software is critical infrastructure that effectively translates huge arrays of experimental data into useful scientific understanding. An integrated approach for managing this infrastructure is essential. Efficient transfer and incorporation of simulation-based engineering and science in industry. Strategies for bridging the gap between research and industrial applications and for widespread industry adoption of integrated computational materials engineering are needed.« less

Students' Energy Understanding Across Biology, Chemistry, and Physics Contexts

NASA Astrophysics Data System (ADS)

Opitz, S. T.; Neumann, K.; Bernholt, S.; Harms, U.

2017-07-01

Energy is considered both as a disciplinary core idea and as a concept cutting across science disciplines. Most previous approaches studied progressing energy understanding in specific disciplinary contexts, while disregarding the relation of understanding across them. Hence, this study provides a systematic analysis of cross-disciplinary energy learning. On the basis of a cross-sectional study with n = 742 students from grades 6, 8, and 10, we analyze students' progression in understanding energy across biology, chemistry, and physics contexts. The study is guided by three hypothetical scenarios that describe how the connection between energy understanding in the three disciplinary contexts changes across grade levels. These scenarios are compared using confirmatory factor analysis (CFA). The results suggest that, from grade 6 to grade 10, energy understanding in the three disciplinary contexts is highly interrelated, thus indicating a parallel progression of energy understanding in the three disciplinary contexts. In our study, students from grade 6 onwards appeared to have few problems to apply one energy understanding across the three disciplinary contexts. These findings were unexpected, as previous research concluded that students likely face difficulties in connecting energy learning across disciplinary boundaries. Potential reasons for these results and the characteristics of the observed cross-disciplinary energy understanding are discussed in the light of earlier findings and implications for future research, and the teaching of energy as a core idea and a crosscutting concept are addressed.

Analytical Chemistry Division annual progress report for period ending December 31, 1988

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

Not Available

The Analytical Chemistry Division of Oak Ridge National Laboratory (ORNL) is a large and diversified organization. As such, it serves a multitude of functions for a clientele that exists both in and outside of ORNL. These functions fall into the following general categories: (1) Analytical Research, Development, and Implementation. The division maintains a program to conceptualize, investigate, develop, assess, improve, and implement advanced technology for chemical and physicochemical measurements. Emphasis is on problems and needs identified with ORNL and Department of Energy (DOE) programs; however, attention is also given to advancing the analytical sciences themselves. (2) Programmatic Research, Development, andmore » Utilization. The division carries out a wide variety of chemical work that typically involves analytical research and/or development plus the utilization of analytical capabilities to expedite programmatic interests. (3) Technical Support. The division performs chemical and physicochemical analyses of virtually all types. The Analytical Chemistry Division is organized into four major sections, each of which may carry out any of the three types of work mentioned above. Chapters 1 through 4 of this report highlight progress within the four sections during the period January 1 to December 31, 1988. A brief discussion of the division's role in an especially important environmental program is given in Chapter 5. Information about quality assurance, safety, and training programs is presented in Chapter 6, along with a tabulation of analyses rendered. Publications, oral presentations, professional activities, educational programs, and seminars are cited in Chapters 7 and 8.« less

Status of States' Progress in Implementing Part H of IDEA: Report #3.

ERIC Educational Resources Information Center

Harbin, Gloria L.; And Others

This report focuses on progress in the implementation of Part H of the Individuals with Disabilities Education Act (IDEA) through a comparison of states' status on three yearly administrations of the State Progress Scale. The scale was designed to monitor implementation of the required 14 components in the stages of policy development, policy…

Whale baleen trace element signatures: a predictor of environmental life history?

NASA Astrophysics Data System (ADS)

Wilcox Freeburg, E.; Brault, S.; Mayo, C.; Oktay, S.; Hannigan, R.

2009-12-01

The analysis of trace element composition of biogenic structures (e.g., otoliths, feathers) by laser ablation inductively coupled plasma mass spectrometry (LA-ICP-MS) provides unique insights into the environmental life history of individuals. We studied the trace element chemistry of right whale baleens in an attempt to reconstruct migration patterns. Though much is known about the feeding and breeding habitats of these whales, little is known about the location in which they spend most of their adult years. Baleens, made of keratin, grow continuously and are metabolically inactive. Previous work showed that the stable isotope chemistry along the length of a baleen records changes in diet, such as weaning. Baleen chemistry should, therefore, also record the environmental life history of the individual. Trace metal chemistry along a single baleen plate from a right whale were analyzed by LA-ICP-MS. Semi-quantitative elemental signatures were obtained using NIST 612 (glass standard) and MACS-3 (calcium carbonate standard). These concentrations were then compared for accuracy to acid digested baleen laterally adjacent to the laser ablation site via aqueous ICP-MS. Elemental chemistry was compared to known feeding/breeding locations of the individual (water chemistry). Using these comparisons as well as principal components analysis, life history of the individual was reconstructed. Development of an in-house keratin standard is in progress and is expected to strengthen the confidence in results. Future work is expected to bring a more complete knowledge of right whale wintering habits.

Discovery and characterization of natural products that act as pheromones in fish.

PubMed

Li, Ke; Buchinger, Tyler J; Li, Weiming

2018-06-20

Covering: up to 2018 Fish use a diverse collection of molecules to communicate with conspecifics. Since Karlson and Lüscher termed these molecules 'pheromones', chemists and biologists have joined efforts to characterize their structures and functions. In particular, the understanding of insect pheromones developed at a rapid pace, set, in part, by the use of bioassay-guided fractionation and natural product chemistry. Research on vertebrate pheromones, however, has progressed more slowly. Initially, biologists characterized fish pheromones by screening commercially available compounds suspected to act as pheromones based upon their physiological function. Such biology-driven screening has proven a productive approach to studying pheromones in fish. However, the many functions of fish pheromones and diverse metabolites that fish release make predicting pheromone identity difficult and necessitate approaches led by chemistry. Indeed, the few cases in which pheromone identification was led by natural product chemistry indicated novel or otherwise unpredicted compounds act as pheromones. Here, we provide a brief review of the approaches to identifying pheromones, placing particular emphasis on the promise of using natural product chemistry together with assays of biological activity. Several case studies illustrate bioassay-guided fractionation as an approach to pheromone identification in fish and the unexpected diversity of pheromone structures discovered by natural product chemistry. With recent advances in natural product chemistry, bioassay-guided fractionation is likely to unveil an even broader collection of pheromone structures and enable research that spans across disciplines.

Sequential Progressions in a Theory of Mind Scale: Longitudinal Perspectives

PubMed Central

Wellman, Henry M.; Fuxi, Fang; Peterson, Candida C.

2011-01-01

Consecutive re-testings of 92 U.S. preschoolers (n = 30), Chinese preschoolers (n = 31), and deaf children (n = 31) examined whether the sequences of development apparent in cross-sectional results with a theory-of-mind scale also appeared in longitudinal assessment. Longitudinal data confirmed that theory-of-mind progressions apparent in cross-sectional scaling data also characterized longitudinal sequences of understanding for individual children. The match between cross-sectional and longitudinal sequences appeared for children who exhibit different progressions across cultures (U.S. vs. China) and for children with substantial delays (deaf children of hearing parents). Moreover, greater scale distances reflected larger longitudinal age differences. PMID:21428982

Surface chemistry of InP ridge structures etched in Cl{sub 2}-based plasma analyzed with angular XPS

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

Bouchoule, Sophie, E-mail: sophie.bouchoule@lpn.cnrs.fr; Cambril, Edmond; Guilet, Stephane

2015-09-15

Two x-ray photoelectron spectroscopy configurations are proposed to analyze the surface chemistry of micron-scale InP ridge structures etched in chlorine-based inductively coupled plasma (ICP). Either a classical or a grazing configuration allows to retrieve information about the surface chemistry of the bottom surface and sidewalls of the etched features. The procedure is used to study the stoichiometry of the etched surface as a function of ridge aspect ratio for Cl{sub 2}/Ar and Cl{sub 2}/H{sub 2} plasma chemistries. The results show that the bottom surface and the etched sidewalls are P-rich, and indicate that the P-enrichment mechanism is rather chemically driven.more » Results also evidence that adding H{sub 2} to Cl{sub 2} does not necessarily leads to a more balanced surface stoichiometry. This is in contrast with recent experimental results obtained with the HBr ICP chemistry for which fairly stoichiometric surfaces have been obtained.« less

Multiscale Simulations of ALD in Cross Flow Reactors

DOE PAGES

Yanguas-Gil, Angel; Libera, Joseph A.; Elam, Jeffrey W.

2014-08-13

In this study, we have developed a multiscale simulation code that allows us to study the impact of surface chemistry on the coating of large area substrates with high surface area/high aspect-ratio features. Our code, based on open-source libraries, takes advantage of the ALD surface chemistry to achieve an extremely efficient two-way coupling between reactor and feature length scales, and it can provide simulated quartz crystal microbalance and mass spectrometry data at any point of the reactor. By combining experimental surface characterization with simple analysis of growth profiles in a tubular cross flow reactor, we are able to extract amore » minimal set of reactions to effectively model the surface chemistry, including the presence of spurious CVD, to evaluate the impact of surface chemistry on the coating of large, high surface area substrates.« less

Looking for scaling laws, or physics with nuts and shells

NASA Astrophysics Data System (ADS)

Sheets, H. David; Lauffenburger, James C.

1999-09-01

Scaling laws relating the volume of a class of objects to a characteristic dimension of the object appear commonly in physics, chemistry, and biology. In this laboratory exercise for an introductory physics course scaling laws are derived for machine nuts and clam shells. In addition to covering a standard problem in physics, determining volume of the object by measuring the buoyant force on it, the biologically interesting idea of scaling laws are incorporated into the same lab.

The biogeochemical heterogeneity of tropical forests.

PubMed

Townsend, Alan R; Asner, Gregory P; Cleveland, Cory C

2008-08-01

Tropical forests are renowned for their biological diversity, but also harbor variable combinations of soil age, chemistry and susceptibility to erosion or tectonic uplift. Here we contend that the combined effects of this biotic and abiotic diversity promote exceptional biogeochemical heterogeneity at multiple scales. At local levels, high plant diversity creates variation in chemical and structural traits that affect plant production, decomposition and nutrient cycling. At regional levels, myriad combinations of soil age, soil chemistry and landscape dynamics create variation and uncertainty in limiting nutrients that do not exist at higher latitudes. The effects of such heterogeneity are not well captured in large-scale estimates of tropical ecosystem function, but we suggest new developments in remote sensing can help bridge the gap.

Do You Realize That in the Year 2000...

NASA Astrophysics Data System (ADS)

Moore, John W.

1999-12-01

This issue's many articles on environmental chemistry reminded me that during the decade following 1965, the year when I began teaching, it was popular to extrapolate various growth curves to the year 2000. Often the results were startling. Projections that world population would double by the end of the century led ecologists to talk of a "population bomb". Problems were anticipated as a result of consumption of limited resources, pollution of air, water, and land, destruction of ecosystems and habitat, increasing poverty and famine, and other environmental or social issues. Arguments for action were often prefaced by "Do you realize that in the year 2000...". In 1970 this was a striking way to point out that rates of change were accelerating and that change is not necessarily beneficial. With the year 2000 on our doorstep, it is appropriate to revisit the 1960s and 1970s, looking for milestones that mark not only problems but also progress. A little reflection reveals that chemistry has contributed to alleviating many of the problems, and substantial progress has been made in chemistry and chemical education. Instrumentation now plays a far more important role. When I was an undergraduate, my student colleagues and I complained that we were not permitted to use the department's brand new IR spectrophotometer to help solve our qual organic unknowns. When I was a graduate student, the department's one NMR instrument was operated by a faculty member and reserved for research. In this issue there is a paper about pervasive incorporation of NMR throughout an undergraduate curriculum. Other undergraduate colleges have similar programs - even using NMR in courses for non-science majors. Many other instruments that were to be found only in a few research labs in 1965 are now essential to the education of undergraduates. There are now far more opportunities for face-to-face interactions with others who are interested in chemical education. The first Biennial Conference on Chemical Education took place in 1970 at Snowmass-at-Aspen, Colorado. The first CHEMED conference was in 1973 at the University of Waterloo, Canada. These conferences have grown steadily, attracting well over 1000 attendees in each of the past few years. Instead of just lectures, there is now a broad range of hands-on workshops, poster papers, and other innovative means of communication. The chemical education programs at ACS national and regional meetings are much larger and better attended than they were at my first ACS meeting. Many presentations report chemical education research findings that are valuable guides for helping my students learn. There are more companies exhibiting materials that I can use in my teaching, and cultural, age, and gender diversity is greater. I rejoice in the much larger number of students attending national meetings, and I am told that at session breaks there now are lines in both rest rooms. In the year 2000, two-year colleges will educate a much larger number of students and a greater fraction of all students than in 1960. Public community colleges did not exist until 1901, so they are a phenomenon of the 20th century - a most welcome one, given the many students they serve who otherwise might not have an opportunity to pursue careers that require knowledge of chemistry. Two-year college teachers now organize programs for national meetings, serve as officers of the ACS Division of Chemical Education, and are a much stronger influence on chemical education - real progress. There are more and better interactions among high school and college teachers of chemistry. In 1970 both this Journal and the Division of Chemical Education were almost entirely dedicated to college-level teachers. In the late 1970s and early 1980s both the Division and the Journal began to encourage much broader representation. This has been extremely productive, as attested by high school days at ACS national meetings and the many articles in each issue of this Journal that are pointed out in the "Especially for High School Teachers" column written by the Secondary School Chemistry editor. New developments in technology have affected both teaching and research. The first demonstration of a working laser was in 1960, and at about the same time the transistor, invented in 1947, was beginning to supplant the vacuum tube in electronic circuits. This year's Nobel Prize in Chemistry is for the use of lasers to determine, on a femtosecond time scale, what happens as a chemical reaction takes place. Our March 1998 cover and Viewpoints article point out that more electronic components can now be put onto an 8-in. silicon wafer than the number of people on this planet, population bomb or not. There is a lot more for students to learn, and communications technology affords us much wider scope for how they learn it. Most computers in 1965 could communicate only through decks of punched cards and printers that were ignorant of lower-case letters. We have progressed through time-shared mainframes, mini- and microcomputers, and networked desktop computers to the Internet. Journal papers now report courses taken by students on different campuses who communicate via the Internet, and the Computer Committee of the Division of Chemical Education holds several online conferences every year. The Journal, plus lots more, is now available via JCE Online to all subscribers, provided their computers have access to the Web. As 1999 comes to a close, the pace of change has accelerated to frantic, but chemical education is successfully riding the crest of the wave of progress. Our success can be attributed to hard work and dedication on the part of a vast number of people at all levels of the educational system. Let us resolve to continue that effort in support of even more and better change in the new millennium.

Carbon availability structures microbial community composition and function in soil aggregate fractions

NASA Astrophysics Data System (ADS)

Hofmockel, K. S.; Bach, E.; Williams, R.; Howe, A.

2014-12-01

Identifying the microbial metabolic pathways that most strongly influence ecosystem carbon (C) cycling requires a deeper understanding of the availability and accessibility of microbial substrates. A first step towards this goal is characterizing the relationships between microbial community function and soil C chemistry in a field context. For this perspective, soil aggregate fractions can be used as model systems that scale between microbe-substrate interactions and ecosystem C cycling and storage. The present study addresses how physicochemical variation among soil aggregate fractions influences the composition and functional potential of C cycling microbial communities. We report variation across soil aggregates using plot scale biological replicates from biofuel agroecosystems (fertilized, reconstructed, tallgrass prairie). Our results suggest that C and nitrogen (N) chemistry significantly differ among aggregate fractions. This leads to variation in microbial community composition, which was better characterized among aggregates than by using the whole soil. In fact by considering soil aggregation, we were able to characterize almost 2000 more taxa than whole soil alone, resulting in 65% greater community richness. Availability of C and N strongly influenced the composition of microbial communities among soil aggregate fractions. The normalized abundance of microbial functional guilds among aggregate fractions correlated with C and N chemistry, as did functional potential, measured by extracellular enzyme activity. Metagenomic results suggest that soil aggregate fractions select for functionally distinct microbial communities, which may significantly influence decomposition and soil C storage. Our study provides support for the premise that integration of soil aggregate chemistry, especially microaggregates that have greater microbial richness and occur at spatial scales relevant to microbial community functioning, may be necessary to understand the role of microbial communities on terrestrial C and N cycling.

A Brief Review on Multivalent Intercalation Batteries with Aqueous Electrolytes.

PubMed

Guduru, Ramesh K; Icaza, Juan C

2016-02-26

Rapidly growing global demand for high energy density rechargeable batteries has driven the research toward developing new chemistries and battery systems beyond Li-ion batteries. Due to the advantages of delivering more than one electron and giving more charge capacity, the multivalent systems have gained considerable attention. At the same time, affordability, ease of fabrication and safety aspects have also directed researchers to focus on aqueous electrolyte based multivalent intercalation batteries. There have been a decent number of publications disclosing capabilities and challenges of several multivalent battery systems in aqueous electrolytes, and while considering an increasing interest in this area, here, we present a brief overview of their recent progress, including electrode chemistries, functionalities and challenges.

2D nanomaterials assembled from sequence-defined molecules

DOE PAGES

Mu, Peng; Zhou, Guangwen; Chen, Chun-Long

2017-10-21

Two dimensional (2D) nanomaterials have attracted broad interest owing to their unique physical and chemical properties with potential applications in electronics, chemistry, biology, medicine and pharmaceutics. Due to the current limitations of traditional 2D nanomaterials (e.g., graphene and graphene oxide) in tuning surface chemistry and compositions, 2D nanomaterials assembled from sequence-defined molecules (e.g., DNAs, proteins, peptides and peptoids) have recently been developed. They represent an emerging class of 2D nanomaterials with attractive physical and chemical properties. Here, we summarize the recent progress in the synthesis and applications of this type of sequence-defined 2D nanomaterials. We also discuss the challenges andmore » opportunities in this new field.« less

2D nanomaterials assembled from sequence-defined molecules

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

Mu, Peng; Zhou, Guangwen; Chen, Chun-Long

Two dimensional (2D) nanomaterials have attracted broad interest owing to their unique physical and chemical properties with potential applications in electronics, chemistry, biology, medicine and pharmaceutics. Due to the current limitations of traditional 2D nanomaterials (e.g., graphene and graphene oxide) in tuning surface chemistry and compositions, 2D nanomaterials assembled from sequence-defined molecules (e.g., DNAs, proteins, peptides and peptoids) have recently been developed. They represent an emerging class of 2D nanomaterials with attractive physical and chemical properties. Here, we summarize the recent progress in the synthesis and applications of this type of sequence-defined 2D nanomaterials. We also discuss the challenges andmore » opportunities in this new field.« less

A Hartree-Fock Application Using UPC++ and the New DArray Library

DOE PAGES

Ozog, David; Kamil, Amir; Zheng, Yili; ...

2016-07-21

The Hartree-Fock (HF) method is the fundamental first step for incorporating quantum mechanics into many-electron simulations of atoms and molecules, and it is an important component of computational chemistry toolkits like NWChem. The GTFock code is an HF implementation that, while it does not have all the features in NWChem, represents crucial algorithmic advances that reduce communication and improve load balance by doing an up-front static partitioning of tasks, followed by work stealing whenever necessary. To enable innovations in algorithms and exploit next generation exascale systems, it is crucial to support quantum chemistry codes using expressive and convenient programming modelsmore » and runtime systems that are also efficient and scalable. Here, this paper presents an HF implementation similar to GTFock using UPC++, a partitioned global address space model that includes flexible communication, asynchronous remote computation, and a powerful multidimensional array library. UPC++ offers runtime features that are useful for HF such as active messages, a rich calculus for array operations, hardware-supported fetch-and-add, and functions for ensuring asynchronous runtime progress. We present a new distributed array abstraction, DArray, that is convenient for the kinds of random-access array updates and linear algebra operations on block-distributed arrays with irregular data ownership. Finally, we analyze the performance of atomic fetch-and-add operations (relevant for load balancing) and runtime attentiveness, then compare various techniques and optimizations for each. Our optimized implementation of HF using UPC++ and the DArrays library shows up to 20% improvement over GTFock with Global Arrays at scales up to 24,000 cores.« less

A Hartree-Fock Application Using UPC++ and the New DArray Library

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

Ozog, David; Kamil, Amir; Zheng, Yili

The Hartree-Fock (HF) method is the fundamental first step for incorporating quantum mechanics into many-electron simulations of atoms and molecules, and it is an important component of computational chemistry toolkits like NWChem. The GTFock code is an HF implementation that, while it does not have all the features in NWChem, represents crucial algorithmic advances that reduce communication and improve load balance by doing an up-front static partitioning of tasks, followed by work stealing whenever necessary. To enable innovations in algorithms and exploit next generation exascale systems, it is crucial to support quantum chemistry codes using expressive and convenient programming modelsmore » and runtime systems that are also efficient and scalable. Here, this paper presents an HF implementation similar to GTFock using UPC++, a partitioned global address space model that includes flexible communication, asynchronous remote computation, and a powerful multidimensional array library. UPC++ offers runtime features that are useful for HF such as active messages, a rich calculus for array operations, hardware-supported fetch-and-add, and functions for ensuring asynchronous runtime progress. We present a new distributed array abstraction, DArray, that is convenient for the kinds of random-access array updates and linear algebra operations on block-distributed arrays with irregular data ownership. Finally, we analyze the performance of atomic fetch-and-add operations (relevant for load balancing) and runtime attentiveness, then compare various techniques and optimizations for each. Our optimized implementation of HF using UPC++ and the DArrays library shows up to 20% improvement over GTFock with Global Arrays at scales up to 24,000 cores.« less

Some Thoughts on "Using Learning Progressions to Design Vertical Scales That Support Coherent Inferences about Student Growth"

ERIC Educational Resources Information Center

Kingston, Neal M.; Broaddus, Angela; Lao, Hongling

2015-01-01

Briggs and Peck (2015) have written a thought-provoking article on the use of learning progressions in the design of vertical scales that support inferences about student growth. Organized learning models, including learning trajectories, learning progressions, and learning maps have been the subject of research for many years, but more recently…

LINKAGES AMONG LAND-USE, WATER QUALITY, PHYSICAL HABITAT CONDITIONS AND LOTIC DIATOM ASSEMBLAGES: A MULTI-SPATIAL SCALE ASSESSMENT

EPA Science Inventory

We assessed the importance of spatial scales (catchment, stream network, and sample reach) on the effects of agricultural land-use on lotic diatom assemblages along a land-use gradient in the agricultural Willamette Valley Ecoregion of Oregon. Periphyton, water chemistry, and ph...

Dredging-induced nutrient release from sediments to the water column in a southeastern saltmarsh tidal creek.

PubMed

Lohrer, Andrew M; Wetz, Jennifer Jarrell

2003-09-01

Dredging is a large-scale anthropogenic disturbance agent in coastal and estuarine habitats that can profoundly affect water quality. We examined the impact of a small-scale dredging operation in a salt marsh in South Carolina by comparing nutrient levels (NH(4)(+), NO(x), PO(4)(-)) and total suspended solid concentrations before and during dredging activities. Nutrient enrichment was evaluated within the context of tidal, seasonal, and inter-annual variability by using long-term water chemistry data provided by the North Inlet-Winyah Bay National Estuarine Research Reserve. The conditions of the dredging permit (i.e., its relatively small scale), the season chosen for the work (fall-winter), the nature of the sediments dredged (coarse-grained), and the amount of natural variability in the estuary's water chemistry (even on a daily time-scale) all minimized the impact of the dredging activities. Results of this study will add to the limited body of empirical data that should be considered in evaluating future dredging permit applications related to shallow estuarine waterways.

Final Report “Electrical and mechanical characterization of rocks at the sub-millimeter scale” DE-SC0000757

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

Scales, John

The broad purpose of CSM's 6-year (3 years plus renewal) DOE project was to develop and apply new experimental physics technology to the material characterization of rocks at the grain scale or smaller. This is motivated by a knowledge that the bulk chemistry and physics of rocks are strongly influenced by processes occurring at the grain scale: the flow of fluids, cation exchange, the state of cementation of grains, and many more. It may also be possible in some cases to ``upscale'' or homogenize the mesoscopic properties of rocks in order to directly infer the large-scale properties of formations, butmore » that is not our central goal. Understanding the physics and chemistry at the small scale is. During the first 3 years, most effort was devoted to developing and validating the near-field scanning technology. During the 3 year renewal phase, most effort was focused on applying the technology in the labs Professors Batzle (now deceased) in Geophysics and Prasad in Petroleum engineering.« less

Evaluation of a strain-sensitive transport model in LES of turbulent nonpremixed sooting flames

NASA Astrophysics Data System (ADS)

Lew, Jeffry K.; Yang, Suo; Mueller, Michael E.

2017-11-01

Direct Numerical Simulations (DNS) of turbulent nonpremixed jet flames have revealed that Polycyclic Aromatic Hydrocarbons (PAH) are confined to spatially intermittent regions of low scalar dissipation rate due to their slow formation chemistry. The length scales of these regions are on the order of the Kolmogorov scale or smaller, where molecular diffusion effects dominate over turbulent transport effects irrespective of the large-scale turbulent Reynolds number. A strain-sensitive transport model has been developed to identify such species whose slow chemistry, relative to local mixing rates, confines them to these small length scales. In a conventional nonpremixed ``flamelet'' approach, these species are then modeled with their molecular Lewis numbers, while remaining species are modeled with an effective unity Lewis number. A priori analysis indicates that this strain-sensitive transport model significantly affects PAH yield in nonpremixed flames with essentially no impact on temperature and major species. The model is applied with Large Eddy Simulation (LES) to a series of turbulent nonpremixed sooting jet flames and validated via comparisons with experimental measurements of soot volume fraction.

A sub-grid, mixture-fraction-based thermodynamic equilibrium model for gas phase combustion in FIRETEC: development and results

Treesearch

M. M. Clark; T. H. Fletcher; R. R. Linn

2010-01-01

The chemical processes of gas phase combustion in wildland fires are complex and occur at length-scales that are not resolved in computational fluid dynamics (CFD) models of landscape-scale wildland fire. A new approach for modelling fire chemistry in HIGRAD/FIRETEC (a landscape-scale CFD wildfire model) applies a mixture– fraction model relying on thermodynamic...

Conceptual hierarchical modeling to describe wetland plant community organization

USGS Publications Warehouse

Little, A.M.; Guntenspergen, G.R.; Allen, T.F.H.

2010-01-01

Using multivariate analysis, we created a hierarchical modeling process that describes how differently-scaled environmental factors interact to affect wetland-scale plant community organization in a system of small, isolated wetlands on Mount Desert Island, Maine. We followed the procedure: 1) delineate wetland groups using cluster analysis, 2) identify differently scaled environmental gradients using non-metric multidimensional scaling, 3) order gradient hierarchical levels according to spatiotem-poral scale of fluctuation, and 4) assemble hierarchical model using group relationships with ordination axes and post-hoc tests of environmental differences. Using this process, we determined 1) large wetland size and poor surface water chemistry led to the development of shrub fen wetland vegetation, 2) Sphagnum and water chemistry differences affected fen vs. marsh / sedge meadows status within small wetlands, and 3) small-scale hydrologic differences explained transitions between forested vs. non-forested and marsh vs. sedge meadow vegetation. This hierarchical modeling process can help explain how upper level contextual processes constrain biotic community response to lower-level environmental changes. It creates models with more nuanced spatiotemporal complexity than classification and regression tree procedures. Using this process, wetland scientists will be able to generate more generalizable theories of plant community organization, and useful management models. ?? Society of Wetland Scientists 2009.

Development and Nature of Preservice Chemistry Teachers' Pedagogical Content Knowledge for Nature of Science

NASA Astrophysics Data System (ADS)

Demirdöğen, Betül; Hanuscin, Deborah L.; Uzuntiryaki-Kondakci, Esen; Köseoğlu, Fitnat

2016-08-01

The purpose of this case study is to delve into the complexities of the early development of preservice chemistry teachers' science teaching orientations, knowledge of learners, knowledge of instructional strategies, and knowledge of assessment during a two-semester intervention designed to enhance their pedagogical content knowledge (PCK) for teaching nature of science (NOS). Thirty preservice chemistry teachers enrolled in a Research in Science Education course participated in the study. Qualitative data sources included responses to an open-ended instrument, interviews, observations, and artifacts such as lesson plans and reflection papers. Through the in-depth analysis of explicit PCK and constant comparative method of analysis, we identified the influence of the intervention on participants' PCK for NOS. Analysis of data revealed four major themes related to the nature of preservice chemistry teachers' NOS teaching practices and their PCK for NOS: (1) prerequisite knowledge and beliefs are necessary to teach NOS, (2) there is a developmental progression of PCK for NOS from knowledge to application level, (3) teachers need some comfort in their NOS understanding to teach NOS, and (4) the higher integration of PCK components leads to successful NOS teaching practices. Implications for science teacher education and research are discussed.

In situ click chemistry: from small molecule discovery to synthetic antibodies

PubMed Central

Agnew, Heather D.; Lai, Bert; Lee, Su Seong; Lim, Jaehong; Nag, Arundhati; Pitram, Suresh; Rohde, Rosemary; Heath, James R.

2013-01-01

Advances in the fields of proteomics, molecular imaging, and therapeutics are closely linked to the availability of affinity reagents that selectively recognize their biological targets. Here we present a review of Iterative Peptide In Situ Click Chemistry (IPISC), a novel screening technology for designing peptide multiligands with high affinity and specificity. This technology builds upon in situ click chemistry, a kinetic target-guided synthesis approach where the protein target catalyzes the conjugation of two small molecules, typically through the azide–alkyne Huisgen cycloaddition. Integrating this methodology with solid phase peptide libraries enables the assembly of linear and branched peptide multiligands we refer to as Protein Catalyzed Capture Agents (PCC Agents). The resulting structures can be thought of as analogous to the antigen recognition site of antibodies and serve as antibody replacements in biochemical and cell-based applications. In this review, we discuss the recent progress in ligand design through IPISC and related approaches, focusing on the improvements in affinity and specificity as multiligands are assembled by target-catalyzed peptide conjugation. We compare the IPISC process to small molecule in situ click chemistry with particular emphasis on the advantages and technical challenges of constructing antibody-like PCC Agents. PMID:22836343

Synthetic Approach to biomolecular science by cyborg supramolecular chemistry.

PubMed

Kurihara, Kensuke; Matsuo, Muneyuki; Yamaguchi, Takumi; Sato, Sota

2018-02-01

To imitate the essence of living systems via synthetic chemistry approaches has been attempted. With the progress in supramolecular chemistry, it has become possible to synthesize molecules of a size and complexity close to those of biomacromolecules. Recently, the combination of precisely designed supramolecules with biomolecules has generated structural platforms for designing and creating unique molecular systems. Bridging between synthetic chemistry and biomolecular science is also developing methodologies for the creation of artificial cellular systems. This paper provides an overview of the recently expanding interdisciplinary research to fuse artificial molecules with biomolecules, that can deepen our understanding of the dynamical ordering of biomolecules. Using bottom-up approaches based on the precise chemical design, synthesis and hybridization of artificial molecules with biological materials have been realizing the construction of sophisticated platforms having the fundamental functions of living systems. The effective hybrid, molecular cyborg, approaches enable not only the establishment of dynamic systems mimicking nature and thus well-defined models for biophysical understanding, but also the creation of those with highly advanced, integrated functions. This article is part of a Special Issue entitled "Biophysical Exploration of Dynamical Ordering of Biomolecular Systems" edited by Dr. Koichi Kato. Copyright © 2017 Elsevier B.V. All rights reserved.

Networked Instructional Chemistry: Using Technology To Teach Chemistry

NASA Astrophysics Data System (ADS)

Smith, Stanley; Stovall, Iris

1996-10-01

Networked multimedia microcomputers provide new ways to help students learn chemistry and to help instructors manage the learning environment. This technology is used to replace some traditional laboratory work, collect on-line experimental data, enhance lectures and quiz sections with multimedia presentations, provide prelaboratory training for beginning nonchemistry- major organic laboratory, provide electronic homework for organic chemistry students, give graduate students access to real NMR data for analysis, and provide access to molecular modeling tools. The integration of all of these activities into an active learning environment is made possible by a client-server network of hundreds of computers. This requires not only instructional software but also classroom and course management software, computers, networking, and room management. Combining computer-based work with traditional course material is made possible with software management tools that allow the instructor to monitor the progress of each student and make available an on-line gradebook so students can see their grades and class standing. This client-server based system extends the capabilities of the earlier mainframe-based PLATO system, which was used for instructional computing. This paper outlines the components of a technology center used to support over 5,000 students per semester.

Protein organic chemistry and applications for labeling and engineering in live-cell systems.

PubMed

Takaoka, Yousuke; Ojida, Akio; Hamachi, Itaru

2013-04-08

The modification of proteins with synthetic probes is a powerful means of elucidating and engineering the functions of proteins both in vitro and in live cells or in vivo. Herein we review recent progress in chemistry-based protein modification methods and their application in protein engineering, with particular emphasis on the following four strategies: 1) the bioconjugation reactions of amino acids on the surfaces of natural proteins, mainly applied in test-tube settings; 2) the bioorthogonal reactions of proteins with non-natural functional groups; 3) the coupling of recognition and reactive sites using an enzyme or short peptide tag-probe pair for labeling natural amino acids; and 4) ligand-directed labeling chemistries for the selective labeling of endogenous proteins in living systems. Overall, these techniques represent a useful set of tools for application in chemical biology, with the methods 2-4 in particular being applicable to crude (living) habitats. Although still in its infancy, the use of organic chemistry for the manipulation of endogenous proteins, with subsequent applications in living systems, represents a worthy challenge for many chemists. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Scales of Progress

ERIC Educational Resources Information Center

Jung, Lee Ann

2018-01-01

What is Goal Attainment Scaling? In this article, Lee Ann Jung defines it as a way to measure a student's progress toward an individualized goal. Instead of measuring a skill at a set time (for instance, on a test or other assignment), Goal Attainment Scaling tracks the steps a student takes over the course of a year in a targeted skill. Together,…

Influence of Audience Response System Technology on Student Performance in Organic Chemistry Lecture Class

ERIC Educational Resources Information Center

Lyubartseva, Ganna

2013-01-01

The use of audience response system (commonly known as clickers) supports communication and interactivity in class by allowing the instructor to ask thought-provoking questions and encouraging students to articulate and reflect their thinking, reveal misconceptions, probe the knowledge and follow their progress in the course. Recent studies on the…

RESPONSE OF SURFACE WATER CHEMISTRY TO CHANGES IN ACIDIC DEPOSITION: IMPLICATIONS FOR THE UPCOMING DEBATE ON THE FEDERAL CLEAN AIR ACT. (R829095C004)

EPA Science Inventory

The perspectives, information and conclusions conveyed in research project abstracts, progress reports, final reports, journal abstracts and journal publications convey the viewpoints of the principal investigator and may not represent the views and policies of ORD and EPA. Concl...

Teaching the Philosophical Interpretations of Quantum Mechanics and Quantum Chemistry through Controversies

ERIC Educational Resources Information Center

Garritz, Andoni

2013-01-01

This study has the key premise of teaching history and philosophy of physical sciences to illustrate how controversies and rivalries among scientists play a key role in the progress of science and why scientific development is not only founded on the accumulation of experimental data. The author is a defender of teachers who consider…

Hands-On Data Analysis: Using 3D Printing to Visualize Reaction Progress Surfaces

ERIC Educational Resources Information Center

Higman, Carolyn S.; Situ, Henry; Blacklin, Peter; Hein, Jason E.

2017-01-01

Advances in 3D printing technology over the past decade have led to its expansion into all subfields of science, including chemistry. This technology provides useful teaching tools that facilitate communication of difficult chemical concepts to students and researchers. Presented here is the use of 3D printing technology to create tangible models…

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

Xiong, Qingang; Robichaud, David J.

As research activities continue, our understanding of biomass pyrolysis has been significantly elevated and we sought to arrange this Virtual Special Issue (VSI) in ACS Sustainable Chemistry & Engineering to report recent progress on computational and experimental studies of biomass pyrolysis. Beyond highlighting the five national laboratories' advancements, prestigious researchers in the field of biomass pyrolysis have been invited to report their most recent activities.

THE ROLE OF THE PHYSICAL SCIENCES IN ELECTRICAL-ELECTRONIC TECHNOLOGY. PROGRESS REPORT.

ERIC Educational Resources Information Center

BARLOW, MELVIN L.; SCHILL, WILLIAM J.

TO DETERMINE THE RELATIVE IMPORTANCE OF CHEMISTRY AND PHYSICS FOR INSTRUCTION IN ELECTRICAL AND ELECTRONIC TECHNOLOGY, 51 TECHNICAL WORKERS, 51 JUNIOR COLLEGE INSTRUCTORS, AND 11 EXPERTS RATED 240 SCIENTIFIC PRINCIPLES AS TO THEIR VALUE IN A TECHNICIAN'S WORK. THE THREE GROUPS AGREED ON THE RANK ORDER OF 15 TOPICS--(1) CURRENT ELECTRICITY, (2)…

Progress in the chemistry of shortleaf and loblolly pine bark flavonoids

Treesearch

R.W. Hemingway

1976-01-01

The forest products industries of the southern United States harvest approximately 7 million dry tons of pine bark each year. This resource receives little utilization other than recovery of fuel values. approximately 2 million dry tons (30-40% of bark dry weight) of potentially valuable polyflavonoids are burned annually. Conifer bark flavonoids have potential...

Spent refractory reuse as a slag conditioning additive in the EAF

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

Bennett, James P.; Kwong, Kyei-Sing; Krabbe, Rick

2000-01-01

Refractories removed from service in EAF applications are typically landfilled. A joint USDOE and Steel Manufacturers Association program involving industrial cooperators is evaluating spent refractory recycling/reuse. A review of current recycling practices and a review of progress towards controlling EAF slag chemistry and properties with the additions of basic spent refractories will be discussed.

Assessment Update: Progress, Trends, and Practices in Higher Education. Volume 29, Issue 5, September-October 2017

ERIC Educational Resources Information Center

Hundley, Stephen P., Ed.

2017-01-01

This issue of "Assessment Update" presents the following articles: (1) Using National Benchmarking Data to Improve Student Learning in Chemistry at Lebanon Valley College (Marc A. Harris); (2) Mutually Dependent Outcomes: Using Assessment to Improve First-Year Retention and Student Learning (Alan Bearman and Elaine Lewis); (3) Emergent…

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

Green, D.W.; Boparai, A.S.; Bowers, D.L.

The purpose of this report is to summarize the activities of the Analytical Chemistry Laboratory (ACL) at Argonne National Laboratory (ANL) for Fiscal Year (FY) 1997 (October 1996 through September 1997). This annual progress report is the fourteenth in this series for the ACL, and it describes continuing effort on projects, work on new projects, and contributions of the ACL staff to various programs at ANL.

Synthetic Fabrication of Nanoscale MoS2-Based Transition Metal Sulfides

PubMed Central

Wang, Shutao; An, Changhua; Yuan, Jikang

2010-01-01

Transition metal sulfides are scientifically and technologically important materials. This review summarizes recent progress on the synthetic fabrication of transition metal sulfides nanocrystals with controlled shape, size, and surface functionality. Special attention is paid to the case of MoS2 nanoparticles, where organic (surfactant, polymer), inorganic (support, promoter, doping) compounds and intercalation chemistry are applied.

Fast method for reactor and feature scale coupling in ALD and CVD

DOEpatents

Yanguas-Gil, Angel; Elam, Jeffrey W.

2017-08-08

Transport and surface chemistry of certain deposition techniques is modeled. Methods provide a model of the transport inside nanostructures as a single-particle discrete Markov chain process. This approach decouples the complexity of the surface chemistry from the transport model, thus allowing its application under general surface chemistry conditions, including atomic layer deposition (ALD) and chemical vapor deposition (CVD). Methods provide for determination of determine statistical information of the trajectory of individual molecules, such as the average interaction time or the number of wall collisions for molecules entering the nanostructures as well as to track the relative contributions to thin-film growth of different independent reaction pathways at each point of the feature.

Large-Scale Parallel Simulations of Turbulent Combustion using Combined Dimension Reduction and Tabulation of Chemistry

DTIC Science & Technology

2012-05-22

tabulation of the reduced space is performed using the In Situ Adaptive Tabulation ( ISAT ) algorithm. In addition, we use x2f mpi – a Fortran library...for parallel vector-valued function evaluation (used with ISAT in this context) – to efficiently redistribute the chemistry workload among the...Constrained-Equilibrium (RCCE) method, and tabulation of the reduced space is performed using the In Situ Adaptive Tabulation ( ISAT ) algorithm. In addition

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...

Nanometer-Scale Chemistry of a Calcite Biomineralization Template: Implications for Skeletal Composition and Nucleation.

PubMed

Branson, Oscar; Bonnin, Elisa A; Perea, Daniel E; Spero, Howard J; Zhu, Zihua; Winters, Maria; Hönisch, Bärbel; Russell, Ann D; Fehrenbacher, Jennifer S; Gagnon, Alexander C

2016-11-15

Plankton, corals, and other organisms produce calcium carbonate skeletons that are integral to their survival, form a key component of the global carbon cycle, and record an archive of past oceanographic conditions in their geochemistry. A key aspect of the formation of these biominerals is the interaction between organic templating structures and mineral precipitation processes. Laboratory-based studies have shown that these atomic-scale processes can profoundly influence the architecture and composition of minerals, but their importance in calcifying organisms is poorly understood because it is difficult to measure the chemistry of in vivo biomineral interfaces at spatially relevant scales. Understanding the role of templates in biomineral nucleation, and their importance in skeletal geochemistry requires an integrated, multiscale approach, which can place atom-scale observations of organic-mineral interfaces within a broader structural and geochemical context. Here we map the chemistry of an embedded organic template structure within a carbonate skeleton of the foraminifera Orbulina universa using both atom probe tomography (APT), a 3D chemical imaging technique with Ångström-level spatial resolution, and time-of-flight secondary ionization mass spectrometry (ToF-SIMS), a 2D chemical imaging technique with submicron resolution. We quantitatively link these observations, revealing that the organic template in O. universa is uniquely enriched in both Na and Mg, and contributes to intraskeletal chemical heterogeneity. Our APT analyses reveal the cation composition of the organic surface, offering evidence to suggest that cations other than Ca 2+ , previously considered passive spectator ions in biomineral templating, may be important in defining the energetics of carbonate nucleation on organic templates.

Quantitative Reactivity Scales for Dynamic Covalent and Systems Chemistry.

PubMed

Zhou, Yuntao; Li, Lijie; Ye, Hebo; Zhang, Ling; You, Lei

2016-01-13

Dynamic covalent chemistry (DCC) has become a powerful tool for the creation of molecular assemblies and complex systems in chemistry and materials science. Herein we developed for the first time quantitative reactivity scales capable of correlation and prediction of the equilibrium of dynamic covalent reactions (DCRs). The reference reactions are based upon universal DCRs between imines, one of the most utilized structural motifs in DCC, and a series of O-, N-, and S- mononucleophiles. Aromatic imines derived from pyridine-2-carboxyaldehyde exhibit capability for controlling the equilibrium through distinct substituent effects. Electron-donating groups (EDGs) stabilize the imine through quinoidal resonance, while electron-withdrawing groups (EWGs) stabilize the adduct by enhancing intramolecular hydrogen bonding, resulting in curvature in Hammett analysis. Notably, unique nonlinearity induced by both EDGs and EWGs emerged in Hammett plot when cyclic secondary amines were used. This is the first time such a behavior is observed in a thermodynamically controlled system, to the best of our knowledge. Unified quantitative reactivity scales were proposed for DCC and defined by the correlation log K = S(N) (R(N) + R(E)). Nucleophilicity parameters (R(N) and S(N)) and electrophilicity parameters (R(E)) were then developed from DCRs discovered. Furthermore, the predictive power of those parameters was verified by successful correlation of other DCRs, validating our reactivity scales as a general and useful tool for the evaluation and modeling of DCRs. The reactivity parameters proposed here should be complementary to well-established kinetics based parameters and find applications in many aspects, such as DCR discovery, bioconjugation, and catalysis.

Improving density functional tight binding predictions of free energy surfaces for peptide condensation reactions in solution

NASA Astrophysics Data System (ADS)

Kroonblawd, Matthew; Goldman, Nir

First principles molecular dynamics using highly accurate density functional theory (DFT) is a common tool for predicting chemistry, but the accessible time and space scales are often orders of magnitude beyond the resolution of experiments. Semi-empirical methods such as density functional tight binding (DFTB) offer up to a thousand-fold reduction in required CPU hours and can approach experimental scales. However, standard DFTB parameter sets lack good transferability and calibration for a particular system is usually necessary. Force matching the pairwise repulsive energy term in DFTB to short DFT trajectories can improve the former's accuracy for chemistry that is fast relative to DFT simulation times (<10 ps), but the effects on slow chemistry and the free energy surface are not well-known. We present a force matching approach to increase the accuracy of DFTB predictions for free energy surfaces. Accelerated sampling techniques are combined with path collective variables to generate the reference DFT data set and validate fitted DFTB potentials without a priori knowledge of transition states. Accuracy of force-matched DFTB free energy surfaces is assessed for slow peptide-forming reactions by direct comparison to DFT results for particular paths. Extensions to model prebiotic chemistry under shock conditions are discussed. This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.

Air-Quality and Climate Coupling in High Resolution for Urban Heat Island Study

NASA Astrophysics Data System (ADS)

Halenka, T.; Huszar, P.; Belda, M.

2012-04-01

Recent studies show considerable effect of atmospheric chemistry and aerosols on climate on regional and local scale. For the purpose of qualifying and quantifying the magnitude of climate forcing due to atmospheric chemistry/aerosols on regional scale and climate change effects on air-quality the regional climate model RegCM and chemistry/aerosol model CAMx was coupled. Climate change impacts on air-quality have been studied in high resolution of 10km with interactive two-way coupling of the effects of air-quality on climate. The experiments with the couple were performed for EC FP7 project MEGAPOLI assessing the impact of the megacities and industrialized areas on climate. New experiments in high resolution are prepared andsimulated for Urban Heat Island studies within the OP Central Europe Project UHI. Meteorological fields generated by RCM drive CAMx transport, chemistry and a dry/wet deposition. A preprocessor utility was developed for transforming RegCM provided fields to CAMx input fields and format. There is critical issue of the emission inventories available for 10km resolution including the urban hot-spots, TNO emissions are adopted for the experiments. Sensitivity tests switching on/off urban areas emissions are analysed as well. The results for year 2005 are presented and discussed, interactive coupling is compared to study the potential of possible impact of urban air-pollution to the urban area climate.

A spectral radius scaling semi-implicit iterative time stepping method for reactive flow simulations with detailed chemistry

NASA Astrophysics Data System (ADS)

Xie, Qing; Xiao, Zhixiang; Ren, Zhuyin

2018-09-01

A spectral radius scaling semi-implicit time stepping scheme has been developed for simulating unsteady compressible reactive flows with detailed chemistry, in which the spectral radius in the LUSGS scheme has been augmented to account for viscous/diffusive and reactive terms and a scalar matrix is proposed to approximate the chemical Jacobian using the minimum species destruction timescale. The performance of the semi-implicit scheme, together with a third-order explicit Runge-Kutta scheme and a Strang splitting scheme, have been investigated in auto-ignition and laminar premixed and nonpremixed flames of three representative fuels, e.g., hydrogen, methane, and n-heptane. Results show that the minimum species destruction time scale can well represent the smallest chemical time scale in reactive flows and the proposed scheme can significantly increase the allowable time steps in simulations. The scheme is stable when the time step is as large as 10 μs, which is about three to five orders of magnitude larger than the smallest time scales in various tests considered. For the test flames considered, the semi-implicit scheme achieves second order of accuracy in time. Moreover, the errors in quantities of interest are smaller than those from the Strang splitting scheme indicating the accuracy gain when the reaction and transport terms are solved coupled. Results also show that the relative efficiency of different schemes depends on fuel mechanisms and test flames. When the minimum time scale in reactive flows is governed by transport processes instead of chemical reactions, the proposed semi-implicit scheme is more efficient than the splitting scheme. Otherwise, the relative efficiency depends on the cost in sub-iterations for convergence within each time step and in the integration for chemistry substep. Then, the capability of the compressible reacting flow solver and the proposed semi-implicit scheme is demonstrated for capturing the hydrogen detonation waves. Finally, the performance of the proposed method is demonstrated in a two-dimensional hydrogen/air diffusion flame.

Nuclear molecular imaging with nanoparticles: radiochemistry, applications and translation.

PubMed

Abou, D S; Pickett, J E; Thorek, D L J

2015-10-01

Molecular imaging provides considerable insight into biological processes for greater understanding of health and disease. Numerous advances in medical physics, chemistry and biology have driven the growth of this field in the past two decades. With exquisite sensitivity, depth of detection and potential for theranostics, radioactive imaging approaches have played a major role in the emergence of molecular imaging. At the same time, developments in materials science, characterization and synthesis have led to explosive progress in the nanoparticle (NP) sciences. NPs are generally defined as particles with a diameter in the nanometre size range. Unique physical, chemical and biological properties arise at this scale, stimulating interest for applications as diverse as energy production and storage, chemical catalysis and electronics. In biomedicine, NPs have generated perhaps the greatest attention. These materials directly interface with life at the subcellular scale of nucleic acids, membranes and proteins. In this review, we will detail the advances made in combining radioactive imaging and NPs. First, we provide an overview of the NP platforms and their properties. This is followed by a look at methods for radiolabelling NPs with gamma-emitting radionuclides for use in single photon emission CT and planar scintigraphy. Next, utilization of positron-emitting radionuclides for positron emission tomography is considered. Finally, recent advances for multimodal nuclear imaging with NPs and efforts for clinical translation and ongoing trials are discussed.

Nuclear molecular imaging with nanoparticles: radiochemistry, applications and translation

PubMed Central

Abou, D S; Pickett, J E

2015-01-01

Molecular imaging provides considerable insight into biological processes for greater understanding of health and disease. Numerous advances in medical physics, chemistry and biology have driven the growth of this field in the past two decades. With exquisite sensitivity, depth of detection and potential for theranostics, radioactive imaging approaches have played a major role in the emergence of molecular imaging. At the same time, developments in materials science, characterization and synthesis have led to explosive progress in the nanoparticle (NP) sciences. NPs are generally defined as particles with a diameter in the nanometre size range. Unique physical, chemical and biological properties arise at this scale, stimulating interest for applications as diverse as energy production and storage, chemical catalysis and electronics. In biomedicine, NPs have generated perhaps the greatest attention. These materials directly interface with life at the subcellular scale of nucleic acids, membranes and proteins. In this review, we will detail the advances made in combining radioactive imaging and NPs. First, we provide an overview of the NP platforms and their properties. This is followed by a look at methods for radiolabelling NPs with gamma-emitting radionuclides for use in single photon emission CT and planar scintigraphy. Next, utilization of positron-emitting radionuclides for positron emission tomography is considered. Finally, recent advances for multimodal nuclear imaging with NPs and efforts for clinical translation and ongoing trials are discussed. PMID:26133075

Turbulent flame spreading mechanisms after spark ignition

NASA Astrophysics Data System (ADS)

Subramanian, V.; Domingo, Pascale; Vervisch, Luc

2009-12-01

Numerical simulation of forced ignition is performed in the framework of Large-Eddy Simulation (LES) combined with a tabulated detailed chemistry approach. The objective is to reproduce the flame properties observed in a recent experimental work reporting probability of ignition in a laboratory-scale burner operating with Methane/air non premixed mixture [1]. The smallest scales of chemical phenomena, which are unresolved by the LES grid, are approximated with a flamelet model combined with presumed probability density functions, to account for the unresolved part of turbulent fluctuations of species and temperature. Mono-dimensional flamelets are simulated using GRI-3.0 [2] and tabulated under a set of parameters describing the local mixing and progress of reaction. A non reacting case was simulated at first, to study the unsteady velocity and mixture fields. The time averaged velocity and mixture fraction, and their respective turbulent fluctuations, are compared against the experimental measurements, in order to estimate the prediction capabilities of LES. The time history of axial and radial components of velocity and mixture fraction is cumulated and analysed for different burner regimes. Based on this information, spark ignition is mimicked on selected ignition spots and the dynamics of kernel development analyzed to be compared against the experimental observations. The possible link between the success or failure of the ignition and the flow conditions (in terms of velocity and composition) at the sparking time are then explored.

Impact of Subgrid Scale Models and Heat Loss on Large Eddy Simulations of a Premixed Jet Burner Using Flamelet-Generated Manifolds

NASA Astrophysics Data System (ADS)

Hernandez Perez, Francisco E.; Im, Hong G.; Lee, Bok Jik; Fancello, Alessio; Donini, Andrea; van Oijen, Jeroen A.; de Goey, L. Philip H.

2017-11-01

Large eddy simulations (LES) of a turbulent premixed jet flame in a confined chamber are performed employing the flamelet-generated manifold (FGM) method for tabulation of chemical kinetics and thermochemical properties, as well as the OpenFOAM framework for computational fluid dynamics. The burner has been experimentally studied by Lammel et al. (2011) and features an off-center nozzle, feeding a preheated lean methane-air mixture with an equivalence ratio of 0.71 and mean velocity of 90 m/s, at 573 K and atmospheric pressure. Conductive heat loss is accounted for in the FGM tabulation via burner-stabilized flamelets and the subgrid-scale (SGS) turbulence-chemistry interaction is modeled via presumed filtered density functions. The impact of heat loss inclusion as well as SGS modeling for both the SGS stresses and SGS variance of progress variable on the numerical results is investigated. Comparisons of the LES results against measurements show a significant improvement in the prediction of temperature when heat losses are incorporated into FGM. While further enhancements in the LES results are accomplished by using SGS models based on transported quantities and/or dynamically computed coefficients as compared to the Smagorinsky model, heat loss inclusion is more relevant. This research was sponsored by King Abdullah University of Science and Technology (KAUST) and made use of computational resources at KAUST Supercomputing Laboratory.

Factors related to achievement in sophomore organic chemistry at the University of Arkansas

NASA Astrophysics Data System (ADS)

Lindsay, Harriet Arlene

The purpose of this study was to identify the significant cognitive and non-cognitive variables that related to achievement in the first semester of organic chemistry at the University of Arkansas. Cognitive variables included second semester general chemistry grade, ACT composite score, ACT English, mathematics, reading, and science reasoning subscores, and spatial ability. Non-cognitive variables included anxiety, confidence, effectance motivation, and usefulness. Using a correlation research design, the individual relationships between organic chemistry achievement and each of the cognitive variables and non-cognitive variables were assessed. In addition, the relationships between organic chemistry achievement and combinations of these independent variables were explored. Finally, gender- and instructor-related differences in the relationships between organic chemistry achievement and the independent variables were investigated. The samples consisted of volunteers from the Fall 1999 and Fall 2000 sections of Organic Chemistry I at the University of Arkansas. All students in each section were asked to participate. Data for spatial ability and non-cognitive independent variables were collected using the Purdue Visualization of Rotations test and the modified Fennema-Sherman Attitude Scales. Data for other independent variables, including ACT scores and second semester general chemistry grades, were obtained from the Office of Institutional Research. The dependent variable, organic chemistry achievement, was measured by each student's accumulated points in the course and consisted of scores on quizzes and exams in the lecture section only. These totals were obtained from the lecture instructor at the end of each semester. Pearson correlation and stepwise multiple regression analyses were used to measure the relationships between organic chemistry achievement and the independent variables. Prior performance in chemistry as measured by second semester general chemistry grade was the best indicator of performance in organic chemistry. The importance of other independent variables in explaining organic chemistry achievement varied between instructors. In addition, gender differences were found in the explanations of organic chemistry achievement variance provided by this study. In general, males exhibited stronger correlations between independent variables and organic chemistry achievement than females. The report contains 19 tables detailing the statistical analyses. Suggestions for improved practice and further research are also included

Progress Monitoring the Effects of Daily Report Cards across Elementary and Secondary Settings Using Direct Behavior Rating: Single Item Scales

ERIC Educational Resources Information Center

Miller, Faith G.; Crovello, Nicholas J.; Chafouleas, Sandra M.

2017-01-01

Direct Behavior Rating-Single Item Scales (DBR-SIS) have been advanced as a promising, systematic, behavioral, progress-monitoring method that is flexible, efficient, and defensible. This study aimed to extend existing literature on the use of DBR-SIS in elementary and secondary settings, and to examine methods of monitoring student progress in…

Wintertime nitric acid chemistry - Implications from three-dimensional model calculations

NASA Technical Reports Server (NTRS)

Rood, Richard B.; Kaye, Jack A.; Douglass, Anne R.; Allen, Dale J.; Steenford, Stephen

1990-01-01

A three-dimensional simulation of the evolution of HNO3 has been run for the winter of 1979. Winds and temperatures are taken from a stratospheric data assimilation analysis, and the chemistry is based on Limb Infrared Monitor of the Stratosphere (LIMS) observations. The model is compared to LIMS observations to investigate the problem of 'missing' nitric acid chemistry in the winter hemisphere. Both the model and observations support the contention that a nitric acid source is needed outside of the polar vortex and north of the subtropics. Observations suggest that HNO3 is not dynamically controlled in middle latitudes. The model shows that given the time scales of conventional chemistry, dynamical control is expected. Therefore, an error exists in the conventional chemistry or additional processes are needed to bring the model and data into agreement. Since the polar vortex is dynamically isolated from the middle latitudes, and since the highest HNO3 values are observed in October and November, a source associated solely with polar stratospheric clouds cannot explain the deficiencies in the chemistry. The role of heterogeneous processes on background aerosols is reviewed in light of these results.

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

The on-line coupled atmospheric chemistry model system MECO(n) - Part 5: Expanding the Multi-Model-Driver (MMD v2.0) for 2-way data exchange including data interpolation via GRID (v1.0)

NASA Astrophysics Data System (ADS)

Kerkweg, Astrid; Hofmann, Christiane; Jöckel, Patrick; Mertens, Mariano; Pante, Gregor

2018-03-01

As part of the Modular Earth Submodel System (MESSy), the Multi-Model-Driver (MMD v1.0) was developed to couple online the regional Consortium for Small-scale Modeling (COSMO) model into a driving model, which can be either the regional COSMO model or the global European Centre Hamburg general circulation model (ECHAM) (see Part 2 of the model documentation). The coupled system is called MECO(n), i.e., MESSy-fied ECHAM and COSMO models nested n times. In this article, which is part of the model documentation of the MECO(n) system, the second generation of MMD is introduced. MMD comprises the message-passing infrastructure required for the parallel execution (multiple programme multiple data, MPMD) of different models and the communication of the individual model instances, i.e. between the driving and the driven models. Initially, the MMD library was developed for a one-way coupling between the global chemistry-climate ECHAM/MESSy atmospheric chemistry (EMAC) model and an arbitrary number of (optionally cascaded) instances of the regional chemistry-climate model COSMO/MESSy. Thus, MMD (v1.0) provided only functions for unidirectional data transfer, i.e. from the larger-scale to the smaller-scale models.Soon, extended applications requiring data transfer from the small-scale model back to the larger-scale model became of interest. For instance, the original fields of the larger-scale model can directly be compared to the upscaled small-scale fields to analyse the improvements gained through the small-scale calculations, after the results are upscaled. Moreover, the fields originating from the two different models might be fed into the same diagnostic tool, e.g. the online calculation of the radiative forcing calculated consistently with the same radiation scheme. Last but not least, enabling the two-way data transfer between two models is the first important step on the way to a fully dynamical and chemical two-way coupling of the various model instances.In MMD (v1.0), interpolation between the base model grids is performed via the COSMO preprocessing tool INT2LM, which was implemented into the MMD submodel for online interpolation, specifically for mapping onto the rotated COSMO grid. A more flexible algorithm is required for the backward mapping. Thus, MMD (v2.0) uses the new MESSy submodel GRID for the generalised definition of arbitrary grids and for the transformation of data between them.In this article, we explain the basics of the MMD expansion and the newly developed generic MESSy submodel GRID (v1.0) and show some examples of the abovementioned applications.