988 resultados para Computational chemistry


Relevância:

20.00% 20.00%

Publicador:

Resumo:

Nationally and internationally, context-based programs have been implemented in an attempt to engage students in chemistry through connecting the canonical science with the real-world. In Queensland, a context-based approach to chemistry was trialled in selected schools from 2002 but there is little research that investigates how students learn in a context-based setting. This paper presents one significant finding from an ethnographic study that explored the learning that occurred in an 11th grade context-based chemistry classroom in Queensland. The study found that by providing students with the opportunity to write, fluid transitions (or to-ing and fro-ing) between concepts and context were an outcome of context-based learning.

Relevância:

20.00% 20.00%

Publicador:

Resumo:

A systematic study of four parameters within the alkaline hydrothermal treatment of three commercial titania powders—anatase, rutile, and Degussa P25—was made. These powders were treated with 5, 7.5, 9, and 10 M NaOH between 100 and 220 °C for 20 h. The effects of alkaline concentration, hydrothermal temperature, and precursor phase and crystallite size on the resultant nanostructure formation have been studied through X-ray diffraction, Raman spectroscopy, transmission electron microscopy, and nitrogen adsorption. Through the correlation of these data, morphological phase diagrams were constructed for each commercial powder. Interpretation of the resultant morphological phase diagrams indicates that alkaline concentration and hydrothermal temperature affect nanostructure formation independently, where nanoribbon formation is significantly influenced by temperature for initial formation. The phase and crystallite size of the precursor also significantly influenced nanostructure formation, with rutile displaying a slower rate of precursor consumption compared with anatase. Small crystallite titania precursors formed nanostructures at reduced hydrothermal temperatures.

Relevância:

20.00% 20.00%

Publicador:

Resumo:

Many current chemistry programs privilege de-contextualised conceptual learning, often limited by a narrow selection of pedagogies that too often ignore the realities of studentse own lives and interests (e.g., Tytler, 2007). One new approach that offers hope for improving studentse engagement in learning chemistry and perceived relevance of chemistry is the context-based approach. This study investigated how teaching and learning occurred in one year 11 context-based chemistry classroom. Through an interpretive methodology using a case study design, the teaching and learning that occurred during one term (ten weeks) of a unit on Water Quality are described. The researcher was a participant observer in the study who co-designed the unit of work with the teacher. The research questions explored the structure and implementation of the context-based approach, the circumstances by which students connected concepts and context in the context-based classroom and the outcome of the approach for the students and the teacher. A dialectical sociocultural theoretical framework using the dialectics of structure | agency and agency | passivity was used as a lens to explore the interactions between learners in different fields, such as the field of the classroom and the field of the local community. The findings of this study highlight the difficulties teachers face when implementing a new pedagogical approach. Time constraints and opportunities for students to demonstrate a level of conceptual understanding that satisfied the teacher, hindered a full implementation of the approach. The study found that for high (above average) and sound (average) achieving students, connections between sanctioned science content of school curriculum and the studentse out-of-school worlds were realised when students actively engaged in fields that contextualised inquiry and gave them purpose for learning. Fluid transitions or the toing and froing between concepts and contexts occurred when structures in the classroom afforded students the agency to connect concepts and contexts. The implications for teaching by a context-based approach suggest that keeping the context central, by teaching content on a "need-to-know" basis, contextualises the chemistry for students. Also, if teachers provide opportunities for student-student interactions and written work student learning can improve.

Relevância:

20.00% 20.00%

Publicador:

Resumo:

When communicating emotion in music, composers and performers encode their expressive intentions through the control of basic musical features such as: pitch, loudness, timbre, mode, and articulation. The extent to which emotion can be controlled through the systematic manipulation of these features has not been fully examined. In this paper we present CMERS, a Computational Music Emotion Rule System for the control of perceived musical emotion that modifies features at the levels of score and performance in real-time. CMERS performance was evaluated in two rounds of perceptual testing. In experiment I, 20 participants continuously rated the perceived emotion of 15 music samples generated by CMERS. Three music works, each with five emotional variations were used (normal, happy, sad, angry, and tender). The intended emotion by CMERS was correctly identified 78% of the time, with significant shifts in valence and arousal also recorded, regardless of the works’ original emotion.

Relevância:

20.00% 20.00%

Publicador:

Resumo:

The complex relationship between the hydrodynamic environment and surrounding tissues directly impacts on the design and production of clinically useful grafts and implants. Tissue engineers have generally seen bioreactors as 'black boxes' within which tissue engineering constructs (TECs) are cultured. It is accepted that a more detailed description of fluid mechanics and nutrient transport within process equipment can be achieved by using computational fluid dynamics (CFD) technology. This review discusses applications of CFD for tissue engineering-related bioreactors -- fluid flow processes have direct implications on cellular responses such as attachment, migration and proliferation. We conclude that CFD should be seen as an invaluable tool for analyzing and visualizing the impact of fluidic forces and stresses on cells and TECs.

Relevância:

20.00% 20.00%

Publicador:

Resumo:

The radiation chemistry and the grafting of a fluoropolymer, poly(tetrafluoroethylene-coperfluoropropyl vinyl ether) (PFA), was investigated with the aim of developing a highly stable grafted support for use in solid phase organic chemistry (SPOC). A radiation-induced grafting method was used whereby the PFA was exposed to ionizing radiation to form free radicals capable of initiating graft copolymerization of styrene. To fully investigate this process, both the radiation chemistry of PFA and the grafting of styrene to PFA were examined. Radiation alone was found to have a detrimental effect on PFA when irradiated at 303 K. This was evident from the loss in the mechanical properties due to chain scission reactions. This meant that when radiation was used for the grafting reactions, the total radiation dose needed to be kept as low as possible. The radicals produced when PFA was exposed to radiation were examined using electron spin resonance spectroscopy. Both main-chain (–CF2–C.F–CF2-) and end-chain (–CF2–C.F2) radicals were identified. The stability of the majority of the main-chain radicals when the polymer was heated above the glass transition temperature suggested that they were present mainly in the crystalline regions of the polymer, while the end-chain radicals were predominately located in the amorphous regions. The radical yield at 77 K was lower than the radical yield at 303 K suggesting that cage recombination at low temperatures inhibited free radicals from stabilizing. High-speed MAS 19F NMR was used to identify the non-volatile products after irradiation of PFA over a wide temperature range. The major products observed over the irradiation temperature 303 to 633 K included new saturated chain ends, short fluoromethyl side chains in both the amorphous and crystalline regions, and long branch points. The proportion of the radiolytic products shifted from mainly chain scission products at low irradiation temperatures to extensive branching at higher irradiation temperatures. Calculations of G values revealed that net crosslinking only occurred when PFA was irradiated in the melt. Minor products after irradiation at elevated temperatures included internal and terminal double bonds and CF3 groups adjacent to double bonds. The volatile products after irradiation at 303 K included tetrafluoromethane (CF4) and oxygen-containing species from loss of the perfluoropropyl ether side chains of PFA as identified by mass spectrometry and FTIR spectroscopy. The chemical changes induced by radiation exposure were accompanied by changes in the thermal properties of the polymer. Changes in the crystallinity and thermal stability of PFA after irradiation were examined using DSC and TGA techniques. The equilibrium melting temperature of untreated PFA was 599 K as determined using a method of extrapolation of the melting temperatures of imperfectly formed crystals. After low temperature irradiation, radiation- induced crystallization was prevalent due to scission of strained tie molecules, loss of perfluoropropyl ether side chains, and lowering of the molecular weight which promoted chain alignment and hence higher crystallinity. After irradiation at high temperatures, the presence of short and long branches hindered crystallization, lowering the overall crystallinity. The thermal stability of the PFA decreased with increasing radiation dose and temperature due to the introduction of defect groups. Styrene was graft copolymerized to PFA using -radiation as the initiation source with the aim of preparing a graft copolymer suitable as a support for SPOC. Various grafting conditions were studied, such as the total dose, dose rate, solvent effects and addition of nitroxides to create “living” graft chains. The effect of dose rate was examined when grafting styrene vapour to PFA using the simultaneous grafting method. The initial rate of grafting was found to be independent of the dose rate which implied that the reaction was diffusion controlled. When the styrene was dissolved in various solvents for the grafting reaction, the graft yield was strongly dependent of the type and concentration of the solvent used. The greatest graft yield was observed when the solvent swelled the grafted layers and the substrate. Microprobe Raman spectroscopy was used to map the penetration of the graft into the substrate. The grafted layer was found to contain both poly(styrene) (PS) and PFA and became thicker with increasing radiation dose and graft yield which showed that grafting began at the surface and progressively penetrated the substrate as the grafted layer was swollen. The molecular weight of the grafted PS was estimated by measuring the molecular weight of the non-covalently bonded homopolymer formed in the grafted layers using SEC. The molecular weight of the occluded homopolymer was an order of magnitude greater than the free homopolymer formed in the surrounding solution suggesting that the high viscosity in the grafted regions led to long PS grafts. When a nitroxide mediated free radical polymerization was used, grafting occurred within the substrate and not on the surface due to diffusion of styrene into the substrate at the high temperatures needed for the reaction to proceed. Loading tests were used to measure the capacity of the PS graft to be functionialized with aminomethyl groups then further derivatized. These loading tests showed that samples grafted in a solution of styrene and methanol had superior loading capacity over samples graft using other solvents due to the shallow penetration and hence better accessibility of the graft when methanol was used as a solvent.

Relevância:

20.00% 20.00%

Publicador:

Resumo:

Solid-phase organic chemistry has rapidly expanded in the last decade, and, as a consequence, so has the need for the development of supports that can withstand the extreme conditions required to facilitate some reactions. The authors here prepare a thermally stable, grafted fluoropolymer support (see Figure for an example) in three solvents, and found that the penetration of the graft was greatest in dichloromethane.

Relevância:

20.00% 20.00%

Publicador:

Resumo:

This paper reviews some aspects of calcium phosphate chemistry since phosphate in juice is an important parameter in all sugar juice clarification systems. It uses basic concepts to try and explain the observed differences in clarification performance obtained with various liming techniques. The paper also examines the current colorimetric method used for the determination of phosphate in sugar juice. In this method, a phosphomolybdate blue complex formed due to the addition of a dye is measured at 660 nm. Unfortunately, at this wavelength there is interference of the colour arising from within the juice and results in the underestimation of the amount of soluble inorganic phosphate content of juice. It is suggested that phosphate analysis be conducted at the higher wavelength of 875 nm where the interference of the juice colour is minimised.

Relevância:

20.00% 20.00%

Publicador:

Resumo:

This work investigates the computer modelling of the photochemical formation of smog products such as ozone and aerosol, in a system containing toluene, NOx and water vapour. In particular, the problem of modelling this process in the Commonwealth Scientific and Industrial Research Organization (CSIRO) smog chambers, which utilize outdoor exposure, is addressed. The primary requirement for such modelling is a knowledge of the photolytic rate coefficients. Photolytic rate coefficients of species other than N02 are often related to JNo2 (rate coefficient for the photolysis ofN02) by a simple factor, but for outdoor chambers, this method is prone to error as the diurnal profiles may not be similar in shape. Three methods for the calculation of diurnal JNo2 are investigated. The most suitable method for incorporation into a general model, is found to be one which determines the photolytic rate coefficients for N02, as well as several other species, from actinic flux, absorption cross section and quantum yields. A computer model was developed, based on this method, to calculate in-chamber photolysis rate coefficients for the CSIRO smog chambers, in which ex-chamber rate coefficients are adjusted by accounting for variation in light intensity by transmittance through the Teflon walls, albedo from the chamber floor and radiation attenuation due to clouds. The photochemical formation of secondary aerosol is investigated in a series of toluene-NOx experiments, which were performed in the CSIRO smog chambers. Three stages of aerosol formation, in plots of total particulate volume versus time, are identified: a delay period in which no significant mass of aerosol is formed, a regime of rapid aerosol formation (regime 1) and a second regime of slowed aerosol formation (regime 2). Two models are presented which were developed from the experimental data. One model is empirically based on observations of discrete stages of aerosol formation and readily allows aerosol growth profiles to be calculated. The second model is based on an adaptation of published toluene photooxidation mechanisms and provides some chemical information about the oxidation products. Both models compare favorably against the experimental data. The gross effects of precursor concentrations (toluene, NOx and H20) and ambient conditions (temperature, photolysis rate) on the formation of secondary aerosol are also investigated, primarily using the mechanism model. An increase in [NOx]o results in increased delay time, rate of aerosol formation in regime 1 and volume of aerosol formed in regime 1. This is due to increased formation of dinitrocresol and furanone products. An increase in toluene results in a decrease in the delay time and an increase in the rate of aerosol formation in regime 1, due to enhanced reactivity from the toluene products, such as the radicals from the photolysis of benzaldehyde. Water vapor has very little effect on the formation of aerosol volume, except that rates are slightly increased due to more OH radicals from reaction with 0(1D) from ozone photolysis. Increased temperature results in increased volume of aerosol formed in regime 1 (increased dinitrocresol formation), while increased photolysis rate results in increased rate of aerosol formation in regime 1. Both the rate and volume of aerosol formed in regime 2 are increased by increased temperature or photolysis rate. Both models indicate that the yield of secondary particulates from hydrocarbons (mass concentration aerosol formed/mass concentration hydrocarbon precursor) is proportional to the ratio [NOx]0/[hydrocarbon]0