Superior performance of the machine-learning GAP force field for fullerene structures

Structural Chemistry - Carbon force fields are widely used for obtaining structural properties of carbon nanomaterials. We evaluate the performance of a wide range of carbon force fields for...     

Preparation of a dual-functionalized fumed silica nanoparticle catalysis for synthesis of azaluorenone derivatives

Research on Chemical Intermediates - A dual-functional silica-based catalyst was prepared by treating fumed silica with amino-containing silane then 1,4-butane sultone. The presence of functional...     

Relationship of nanostructure and thermo-chemical response/thermal ablation of carbon aerogels

In this work, the interfacial mass balance relations combined with the non-parametric kinetic (NPK) analysis results were used for evaluating the thermo-chemical ablation process and oxidation mechanism of carbon aerogels with various porous structure. It was found that the two-parameter model of Nomen–Sempereis was able to describe the kinetics of the oxidation reaction and to reveal the structure-dependent contribution of two main processes with chemical and physical nature. The porosity of the carbon aerogel, rather than the other microstructural features, was realized more effective on the rate of ablation.     

Efficient synthesis of 3,4-dihydropyrano[3,2-c]chromenes catalyzed by Ni(II)-functionalized Li<Superscript>+</Superscript>-Montmorillonite in a one-pot fashion under solvent-free conditions

A family of 3,4-dihydropyrano[3,2-c]chromenes were synthesized from 4-hydroxycoumarin and malononitrile via a one-pot reaction under solvent-free conditions at 100 °C catalyzed by Ni@Imine-Li⁺-MMT. This methodology tolerates most of the substrates and has the merits of lower loading of the catalyst, absence of solvents, excellent yields and reusability of the catalyst. A reasonable mechanism is also proposed. This catalytic system can be reused for at least five times with a negligible loss of activity. The prepared catalyst was characterized by using FTIR, TGA, SEM, TEM, uv-DRS, EDX and XRD.     

Study of triplet kinetic of thermal decomposition reaction and sensitivity to impact and electrostatic discharge of HMX polymorphs

Journal of Thermal Analysis and Calorimetry - The polymorphs of HMX explosive show the different sensitivities to heat, friction, impact, shock, electrostatic charge, etc. Knowledge and...