– We have built a database of ab-initio total energies for elemental Boron in over 60 hypothetical crystal structures of varying coordination Z, such that every atom is equivalent. Fitting to each subset with a particular Z, we extract a classical effective potential, written as a sum over coordination shells and dominated by three-atom (bond angle dependent) terms. In the case Z = 6 (lowest in...

Molecular dynamics and transition state theory predicts diffusion of molecules in nanoporous materials. To save computational time, the framework of the material is assumed rigid which may or may not be accurate. In our study, we systematically characterize the effect of framework flexibility on diffusion in model zeolites that exhibit different patterns of window flexibility. We show that for ...

Molecular Dynamics (MD) simulation and Density Functional Theory (DFT) methods have been used to evaluate the efficiency of four quinoline derivatives on corrosion inhibition in the aqueous phase. Some quantum chemical parameters such as hardness (η), electrophilicity (w), polarizability (a), energy of the highest occupied molecular orbital (EHOMO), energy of th...

although carbon nanotubes (cnt) have been employed as reinforcements in nanocomposites, presence of nano scale defects such as stone-wales and vacancy defects in carbon nanotubes (cnt) weakens the mechanical properties of these materials. in this paper the effects of defects in cnts on nanocomposite elastic behavior are investigated using molecular dynamics. stiffness matrices of cnt and nanoco...

Cell adhesion by adherens junctions and desmosomes relies on interactions between cadherin molecules. However, the molecular interfaces that define molecular specificity and that mediate adhesion remain controversial. We used electron tomography of plastic sections from neonatal mouse skin to visualize the organization of desmosomes in situ. The resulting three-dimensional maps reveal individua...