Synthesis of benzodipyrandiones

The reaction of hydroxycoumarins, flavones, isoflavones and chromones with α, β-unsaturated acids, in the presence of PPA has been found to give a number of compounds whose structures have been elucidated on the basis of spectral data and the formation of 2, 4-DNP derivatives.     

Electrostatic Localization of RNA to Protocell Membranes by Cationic Hydrophobic Peptides

Cooperative interactions between RNA and vesicle membranes on the prebiotic earth may have led to the emergence of primitive cells. The membrane surface offers a potential platform for the catalysis of reactions involving RNA, but this scenario relies upon the existence of a simple mechanism by which RNA could become associated with protocell membranes. Here, we show that electrostatic interactions provided by short, basic, amphipathic peptides can be harnessed to drive RNA binding to both zwitterionic phospholipid and anionic fatty acid membranes. We show that the association of cationic molecules with phospholipid vesicles can enhance the local positive charge on a membrane and attract RNA polynucleotides. This phenomenon can be reproduced with amphipathic peptides as short as three amino acids. Finally, we show that peptides can cross bilayer membranes to localize encapsulated RNA. This mechanism of polynucleotide confinement could have been important for primitive cellular evolution.     

CsPbBr3–CdS heterostructure: stabilizing perovskite nanocrystals for photocatalysis

The instability of cesium lead bromide (CsPbBr₃) nanocrystals (NCs) in polar solvents has hampered their use in photocatalysis. We have now succeeded in synthesizing CsPbBr₃–CdS heterostructures with improved stability and photocatalytic performance. While the CdS deposition provides solvent stability, the parent CsPbBr₃ in the heterostructure harvests photons to generate charge carriers. This heterostructure exhibits longer emission lifetime (τ_ave = 47 ns) than pristine CsPbBr₃ (τ_ave = 7 ns), indicating passivation of surface defects. We employed ethyl viologen (EV²⁺) as a probe molecule to elucidate excited state interactions and interfacial electron transfer of CsPbBr₃–CdS NCs in toluene/ethanol mixed solvent. The electron transfer rate constant as obtained from transient absorption spectroscopy was 9.5 × 10¹⁰ s⁻¹ and the quantum efficiency of ethyl viologen reduction (Φ_EV⁺˙) was found to be 8.4% under visible light excitation. The Fermi level equilibration between CsPbBr₃–CdS and EV²⁺/EV⁺˙ redox couple has allowed us to estimate the apparent conduction band energy of the heterostructure as −0.365 V vs. NHE. The insights into effective utilization of perovskite nanocrystals built around a quasi-type II heterostructures pave the way towards effective utilization in photocatalytic reduction and oxidation processes.

The insights into effective utilization of perovskite nanocrystals built around a CsPbBr₃–CdS heterostructure pave the way towards their utilization in photocatalytic reduction and oxidation processes.     

Synthesis and characterization of new quaternary ammonium surfactant [C18-Dabco][Br] and its catalytic application in the synthesis of spirocarbocycles under ultrasonic condition

Research on Chemical Intermediates - A novel DABCO-based cationic surfactant [C18-Dabco][Br] has been easily synthesized by the reaction of DABCO and octadecyl bromide in acetonitrile at room...     

Molecular dynamics simulations of laser-induced incandescence of soot using an extended ReaxFF reactive force field

Laser-induced incandescence (LII) of soot has developed into a popular method for making in situ measurements of soot volume fraction and primary particle sizes. However, there is still a lack of understanding regarding the generation and interpretation of the cooling signals. To model heat transfer from the heated soot particles to the surrounding gas, knowledge of the collision-based cooling as well as reactive events, including oxidation (exothermic) and evaporation (endothermic) is essential. We have simulated LII of soot using the ReaxFF reactive force field for hydrocarbon combustion. Soot was modeled as a stack of four graphene sheets linked together using sp(3) hybridized carbon atoms. To calculate the thermal accommodation coefficient of various gases with soot, graphene sheets of diameter 40 ? were used to create a soot particle containing 2691 atoms, and these simulations were carried out using the ReaxFF version incorporated into the Amsterdam Density Functional program. The reactive force field enables us to simulate the effects of conduction, evaporation, and oxidation of the soot particle on the cooling signal. Simulations were carried out for both reactive and nonreactive gas species at various pressures, and the subsequent cooling signals of soot were compared and analyzed. To correctly model N(2)-soot interactions, optimization of N-N and N-C-H force field parameters against DFT and experimental values was performed and is described in this paper. Subsequently, simulations were performed in order to find the thermal accommodation coefficients of soot with various monatomic and polyatomic gas molecules like He, Ne, Ar, N(2), CO(2), and CH(4). For all these species we find good agreement between our ReaxFF results and previously published accommodation coefficients. We thus believe that Molecular Dynamics using the ReaxFF reactive force field is a promising approach to simulate the physical and chemical aspects of soot LII.     

Steering in computational science: Mesoscale modelling and simulation

This paper outlines the benefits of computational steering for high performance computing applications. Lattice-Boltzmann mesoscale fluid simulations of binary and ternary amphiphilic fluids in two and three dimensions are used to illustrate the substantial improvements which computational steering offers in terms of resource efficiency and time to discover new physics. We discuss details of our current steering implementations and describe their future outlook with the advent of computational grids.