Functionalization of partially reduced graphene oxide by metal complex as electrode material in supercapacitor

Research on Chemical Intermediates - High electrical conductivity and high surface area are two main parameters which influence supercapacitor electrode performance. Graphene has gained prominence...     

An injectable chitosan-based hydrogel reinforced by oxidized nanocrystalline cellulose and mineral trioxide aggregate designed for tooth engineering applications

The complex anatomy of teeth limits the accessibility and efficacy of regenerative treatments. Therefore, the application of well-known inducers as injectable hydrogels for the regeneration of the dentin-pulp complex is considered a promising approach. In this regard, this study aimed to develop an injectable hydrogel containing mineral trioxide aggregate (MTA). The injectable chitosan/oxidized-nanocrystalline cellulose/MTA (CS/OCNC/MTA) hydrogels were prepared, and the physicochemical properties of these hydrogels were evaluated by TGA, FTIR, Rheological analysis, and SEM. Moreover, the effect of MTA on the swelling and degradability of scaffolds was assessed. The proliferative effects of synthesized hydrogels were also determined on human dental pulp stem cells (hDPSCs) by MTT assay. For induction of differentiation and biomineralization in these cells, the alkaline phosphatase activity and Alizarin Red S staining tests were performed in the presence of fabricated scaffolds. The proliferation of hDPSCs was significantly increased in the presence of these hydrogels. Moreover, the addition of MTA to hydrogel structure dramatically improved the differentiation of hDPSCs. These results suggested that this novel injectable hydrogel provides appropriate physiochemical properties and can be considered a promising scaffold for regenerative endodontic procedures.

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Synthesis and characterization of new optically active poly(amide‐imide)s containing epiclon and L‐methionine moieties in the main chain

Epiclon [3a,4,5,7a‐tetrahydro‐7‐methyl‐5‐(tetrahydro‐2,5‐dioxo‐3‐furanyl)‐1,3‐isobenzofurandione] (1) was reacted with L ‐methionine (2) in acetic acid and the resulting imide‐acid 3 was obtained in high yield. The diacid chloride 4 was prepared from diacid derivative 3 by reaction with thionyl chloride. Thermostable poly(amide‐imide)s containing epiclon structure were synthesized by reacting of diacid chloride 4 with various aromatic diamines. Polymerization reaction was performed by two conventional methods: low temperature solution polycondensation and short period reflux conditions. In order to compare conventional solution polycondensation reaction methods with microwave‐assisted polycondensation, the reactions were also carried out under microwave conditions with a small amount of o‐cresol that acts as a primary microwave absorber. The reaction mixture was irradiated for 6 min with 100% radiation power. Several new optically active poly(amide‐imide)s with inherent viscosity ranging from 0.15 to 0.36 dl/g were obtained with high yield. All of the above polymers were fully characterized by ¹H‐NMR, FT‐IR, elemental analyses and specific rotation techniques. Some structural characterizations and physical properties of these new optically active poly(amide‐imide)s are reported. Copyright © 2005 John Wiley & Sons, Ltd.     

An accurate expression for radial distribution function of the Lennard-Jones fluid

A simple and accurate expression for radial distribution function (RDF) of the Lennard-Jones fluid is presented. The expression explicitly states the RDF as a continuous function of reduced interparticle distance, temperature, and density. It satisfies the limiting conditions of zero density and infinite distance imposed by statistical thermodynamics. The distance dependence of this expression is expressed by an equation which contains 11 adjustable parameters. These parameters are fitted to 353 RDF data, obtained by molecular dynamics calculations, and then expressed as functions of reduced distance, temperature and density. This expression, having a total of 65 constants, reproduces the RDF data with an average root-mean-squared deviation of 0.0152 for the range of state variables of 0.5  T^*  5.1 and 0.35  ρ^*  1.1 (T^*=kT/ε and ρ^* = ρσ³ are reduced temperature and density, respectively). The expression predicts the pressure and the internal energy of the Lennard-Jones fluid with an uncertainty that is comparable to that obtained directly from the molecular dynamics simulations.     

Preparation and characterization of new thermally stable and optically active poly(ester‐imide)s by direct polycondensation with thionyl chloride in pyridine

4,4′‐hexafluoroisopropylidene‐2,2‐bis‐(phthalic acid anhydride) (1) was reacted with L ‐methionine (2) in acetic acid and the resulting N,N′–(4,4′‐hexafluoroisopropylidenediphthaloyl)‐bis‐L ‐methionine (4) was obtained in high yield. The direct polycondensation reaction of this diacid with several aromatic diols such as bisphenol A (5a), phenolphthalein (5b), 1,4‐dihydroxybenzene (5c), 4,4′‐dihydroxydiphenyl sulfide (5d), 4,6‐dihydroxypyrimidine (5e), 4,4′‐dihydroxydiphenyl sulfone (5f) and 2,4′‐dihydroxyacetophenone (5g) was carried out in a system of thionyl chloride and pyridine. Expecting that the reaction with thionyl chloride in pyridine might involve alternative intermediates different from an acyl chloride, the polycondensation at a higher temperature favorable for the reaction of the expected intermediate with nucleophiles was attempted, and a highly thermally stable poly(ester‐imide) was obtained by carrying out the reaction at 80°C. All of the above polymers were fully characterized by ¹H‐NMR, ¹⁹F‐NMR FT‐IR spectroscopy, elemental analysis and specific rotation. Some structural characterization and physical properties of these optically active poly(ester‐ imide)s are reported. Copyright © 2006 John Wiley & Sons, Ltd.     

Application of chromium‐doped fullerene as a carrier for thymine and uracil nucleotides: Comprehensive density functional theory calculations

The interactions of the nucleobases thymine (C₅H₆N₂O₂) and uracil (C₄H₄N₂O₂) with Cr‐doped C₂₀ fullerene (C₁₉Cr) are investigated by performing density functional theory calculations. The adsorption of these nucleobases on C₁₉Cr leads to two distinct geometries (P1 and P2) differing in the orientation of the nucleobases. The interaction of the nucleobases with the C₁₉Cr nanocluster is highly exothermic, revealing that they are chemically adsorbed on C₁₉Cr. The results show that the binding energy of the thymine–C₁₉Cr complex is slightly higher than that of the uracil–C₁₉Cr complex. In addition, the P2 geometry is more stable compared to P1 due to the higher binding energy in the former configuration. However, based on the results of natural bond orbital and frontier molecular orbitals analyses, the C₁₉Cr nanocage has higher reactivity with the nucleobases in P1 geometry in comparison with P2 due to the larger charge transfer and orbital hybridization in the former geometry. Moreover, the band gap of the C₁₉Cr nanocage decreases after interaction with the nucleobases, and interestingly the impact is more pronounced for P1 geometry, confirming the higher sensitivity of C₁₉Cr to the nucleobases in P1 geometry. Our findings reveal the promising potential of C₁₉Cr as an organometallic carrier for nucleobases thymine and uracil.     

Mn(II) and VO(IV) Schiff base complexes encapsulated in nanocavities of zeolite-Y: catalytic activity toward oxidation of alkenes and reduction of aldehydes

Oxovanadium(IV) and manganese(II) complexes of two Schiff base ligands, bis(2,4-dihydroxyacetophenone)-1,2-propandiimine (H₂L₁) and bis(2,4-dihydroxyacetophenone)-ethylenediimine (H₂L₂) were synthesized and characterized. The encapsulation of these complexes in the nanocavities of zeolite-Y was achieved by a flexible ligand method. The prepared heterogeneous catalysts have been characterized by FTIR, NMR and atomic absorption spectroscopy, X-ray diffraction patterns, scanning electron microscopy and BET. The catalytic activities of the encapsulated complexes were studied in the oxidation of alkenes with H₂O₂ and the reduction of aldehydes with NaBH₄. In most cases, the manganese (II) complexes (MnL₁-Y, MnL₂-Y) showed better activity than the oxovanadium (IV) complexes (VOL₁-Y, VOL₂-Y) in both oxidation of alkenes and reduction of aldehydes. The catalytic activity of the recovered catalysts was compared with the fresh ones.     

SMFs-supported Pd nanocatalysts in selective acetylene hydrogenation:Pore structure-dependent deactivation mechanism

In the present study,CNFs,ZnO and Al2O3 were deposited on the SMFs panels to investigate the deactivation mechanism of Pd-based catalysts in selective acetylene hydrogenation reaction.The examined supports were characterized by SEM,NH3-TPD and N2adsorption-desorption isotherms to indicate their intrinsic characteristics.Furthermore,in order to understand the mechanism of deactivation,the resulted green oil was characterized using FTIR and SIM DIS.FTIR results confirmed the presence of more unsaturated constituents and then,more branched hydrocarbons formed upon the reaction over alumina-supported catalyst in comparison with the ones supported on CNFs and ZnO,which in turn,could block the pores mouths.Besides the limited hydrogen transfer,N2 adsorption-desorption isotherms results supported that the lowest pore diameters of Al2O3/SMFs close to the surface led to fast deactivation,compared with the other catalysts,especially at higher temperatures.