The interlayer sliding energy landscape of hexagonal boron nitride (h-BN) is investigated via a van der Waals corrected density functional theory approach. It is found that the main role of the van der Waals forces is to anchor the layers at a fixed distance, whereas the electrostatic forces dictate the optimal stacking mode and the interlayer sliding energy. A nearly free-sliding path is ident...

Motivated by recent drop-drying experiments of Au nanoparticle (NP) island self-assembly, we investigate the structure, diffusion, and binding of dodecanethiol-coated Au NPs adsorbed at the toluene-vapor interface using molecular dynamics (MD) simulations as well as analytical calculations. For a 6 nm core diameter NP our results indicate the existence of significant intermixing between the lig...

For geometric and topological analysis and for understanding the nonbond interactions between atoms a protein is modeled as a set of spheres in R, each sphere corresponding to one atom of the protein. This model, known as the space-filling diagram, assumes that the exact position of each atom is known. We thus represent a protein P as a set {B1, . . . , Bn} of balls in R. Let zi (resp. ri) deno...

The samples of DaGang atmospheric residue (DG-AR), Middle East atmospheric residue (ME-AR), TaHe atmospheric residue (TH-AR), and their thermal reaction samples were chosen for study. All the samples were fractioned into six components separately, including saturates plus light aromatics, heavy aromatics, light resins, middle resins, heavy resins, and asphaltenes. The dielectric permittivity of...

The presence of van der Waals (vdW) force can lead to mechanical instability in freestanding nano-scale actuators. Most of the previous researches in this area have exclusively focused on modeling the instability in actuators with one actuating components. While, less attention has been paid to actuators consist of two actuating components. Herein, the effect of the vdW force on the instability...

Predictive quantitative structure–activity relationship was performed on the novel 4-oxo-1,4-dihydroquinoline and 4-oxo-4H-pyrido[1,2-a]pyrimidine derivatives to explore relationship between the structure of synthesized compounds and their anti-HIV-1 activities. In this way, the suitable set of the molecular descriptors was calculated and the important descriptors using the variable selections ...

Conventional cluster and virial expansions are generalized to momentum dependent interparticle potentials. The model with Lorentz contracted hard core potentials is considered, e.g. as hadron gas model. A Van der Waals-type model with a temperature dependent excluded volume is derived. Lorentz contraction effects at given temperature are stronger for light particles and make their effective exc...

It was recently suggested that the swelling of neutral multilipid bilayers upon addition of a salt can be simply explained only by the electrolyte screening of the van der Waals attractions, while assuming that the hydration force and the repulsion due to thermal undulations of membranes are unaffected by the salt. While we agree that the screening of the van der Waals interactions plays a role...