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      Fotodegradação de compósitos de poliestireno/argila montmorilonita: efeito do tipo de argila e presença de sal Translated title: Photodegradation of polystyrene/montmorillonite clay: the effect of the type of clay and presence of salt

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          Abstract

          Compósitos de poliestireno/montmorilonita (PS/MMT) contendo 2,5% em peso de argila foram preparados com dois tipos de argila modificada com sais quaternários de amônio. Também foram preparadas amostras do PS + sal quaternário de amônio, utilizando-se proporção de sal semelhante à usada na modificação da argila. Todas as amostras foram expostas à radiação UV por períodos de até 12 semanas, e em seguida foram realizados testes para avaliar as modificações em massa molar, propriedades mecânicas (tração e impacto), estrutura química (FTIR) e superfície de fratura (MEV) dessas amostras. Os resultados mostraram que compostos metálicos existentes na argila catalisam o processo fotodegradativo do PS e a presença isolada do sal não altera significativamente o comportamento do PS frente à radiação UV.

          Translated abstract

          Composites of polystyrene/montmorillonite (PS/MMT) containing 2.5 wt. (%) clay were prepared with two types of clays modified with quaternary ammonium salts. Were also prepared samples of PS + quaternary ammonium salt, using the same amount employed in modifying the clay. All samples were exposed to UV radiation for up to 12 weeks, and then tests were conducted to evaluate the changes in molecular weight, mechanical properties (tensile and impact), chemical structure (FTIR) and fracture surface (SEM) of these samples. The results showed that metal compounds existing in clay catalyzes the photodegradation process of PS and the presence of salt alone does not significantly alter the behavior of PS under UV.

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          Most cited references22

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          Lithium Ion Solvation and Diffusion in Bulk Organic Electrolytes from First Principles and Classical Reactive Molecular Dynamics

          , , (2015)
          Lithium-ion battery performance is strongly influenced by the ionic conductivity of the electrolyte, which depends on the speed at which Li ions migrate across the cell and relates to their solvation structure. The choice of solvent can greatly impact both solvation and diffusivity of Li ions. We use first principles molecular dynamics to examine the solvation and diffusion of Li ions in the bulk organic solvents ethylene carbonate (EC), ethyl methyl carbonate (EMC), and a mixture of EC/EMC. We find that Li ions are solvated by either carbonyl or ether oxygen atoms of the solvents and sometimes by the PF\(_6^-\) anion. Li\(^+\) prefers a tetrahedrally-coordinated first solvation shell regardless of which species are involved, with the specific preferred solvation structure dependent on the organic solvent. In addition, we calculate Li diffusion coefficients in each electrolyte, finding slightly larger diffusivities in the linear carbonate EMC compared to the cyclic carbonate EC. The magnitude of the diffusion coefficient correlates with the strength of Li\(^+\) solvation. Corresponding analysis for the PF\(_6^-\) anion shows greater diffusivity associated with a weakly-bound, poorly defined first solvation shell. These results may be used to aid in the design of new electrolytes to improve Li-ion battery performance.
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            Enzyme promiscuity in enolase superfamily. Theoretical study of o-succinylbenzoate synthase using QM/MM methods.

            The promiscuous activity of the enzyme o-succinylbenzoate synthase (OSBS) from the actinobacteria Amycolatopsis is investigated by means of QM/MM methods, using both density functional theory and semiempirical Hamiltonians. This enzyme catalyzes not only the dehydration of 2-succinyl-6R-hydroxy-2,4-cyclohexadiene-1R-carboxylate but also catalyzes racemization of different acylamino acids, with N-succinyl-R-phenylglycine being the best substrate. We investigated the molecular mechanisms for both reactions exploring the potential energy surface. Then, molecular dynamics simulations were performed to obtain the free energy profiles and the averaged interaction energies of enzymatic residues with the reacting system. Our results confirm the plausibility of the reaction mechanisms proposed in the literature, with a good agreement between theoretical and experimentally derived activation free energies. Our simulations unravel the role played by the different residues in each of the two possible reactions. The presence of flexible loops in the active site and the selection of structural modifications in the substrate seem to be key elements to promote the promiscuity of this enzyme.
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              "Preparação, a nível de laboratório, de algumas argilas esmectíticas organofílicas"

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                Author and article information

                Contributors
                Role: ND
                Role: ND
                Role: ND
                Role: ND
                Journal
                po
                Polímeros
                Polímeros
                Associação Brasileira de Polímeros (São Carlos )
                1678-5169
                2012
                : 22
                : 1
                : 13-21
                Affiliations
                [1 ] Universidade de São Paulo Brazil
                [2 ] Universidade Federal do ABC Brazil
                [3 ] Universidade Presbiteriana Mackenzie Brazil
                Article
                S0104-14282012000100005
                b7adeffe-346b-49f6-bb45-bf002c1bed14

                http://creativecommons.org/licenses/by/4.0/

                History
                Product

                SciELO Brazil

                Self URI (journal page): http://www.scielo.br/scielo.php?script=sci_serial&pid=0104-1428&lng=en
                Categories
                POLYMER SCIENCE

                Polymer science
                Polystyrene,montmorillonite,nanocomposite,photodegradation,Poliestireno,montmorilonita,nanocompósito,fotodegradação

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