Potential energy curves along the inter-planar coordinates have been calculated for the dimers of two perylene derivatives (PTCDI and PTCDA) by using MP2 and dispersion corrected DFT (DFT-D) methods with B3LYP, B97 and PBE0 density functionals. The performance of dispersion-correcting potentials (DCPs) for describing intermolecular van der Waals interactions was also tested in conjunction with ...

A mathematical model for predicting the peeling efficiency of a cassava peeler was developed using dimensional analysis based on Buckingham' s pi theorem. The validated data from experimental studies which revealed maximum coefficient determination R2 = 0.8366 between measured and predicted values. proved appropriate in estimating peel removal by up to 83.66%. There no significance difference v...

Molecular dynamics simulations using a Coulomb–Buckingham potential have been used to investigate the process of wurtzite GaN films growth, including the appearance of films in early stage, regulation of growth, structure of the surface and the dynamic features. The simulations show that the N atoms and Ga atoms are absorbed on the lattice of substrate and take on a distinct sandwich structure....