Biomolecules are complex systems stabilized by a delicate balance of weak interactions, making it important to assess all energetic contributions in an accurate manner. However, it is a priori unclear which contributions make more of an impact. Here, we examine stacked polyglutamine (polyQ) strands, a peptide repeat often found in amyloid aggregates. We investigate the role of hydrogen bond (HB...

We present a new scheme to include the van der Waals (vdW) interactions in approximated Density Functional Theory (DFT) by combining the quantum harmonic oscillator model with the maximally localized Wannier function technique. With respect to the recently developed DFT/vdW-WF2 method, also based on Wannier Functions, the new approach is more general, being no longer restricted to the case of w...

Among the intermolecular interactions, the Casimir and van der Waals forces are the most important forces that highly affect the behavior of nanostructures. This paper studies the effect of such forces on the adhesion of cantilever freestanding nanostructures. The nanostructures are made of a freestanding nano-beam which is suspended between two upper and lower conductive surfaces. The linear s...

van der Waals heterostructures constitute a new class of artificial materials formed by stacking atomically thin planar crystals. We demonstrated band structure engineering in a van der Waals heterostructure composed of a monolayer graphene flake coupled to a rotationally aligned hexagonal boron nitride substrate. The spatially varying interlayer atomic registry results in both a local breaking...

Noncovalent, dispersive interactions are essential to many fields of materials physics and chemistry. However, treatment of dispersion is inherently outside the reach of (semi)-local approximations to the exchange-correlation functional of density functional theory, as well as of conventional hybrid density functionals based on semi-local correlation. Here, we offer an approach that provides a ...

This paper explores the mechanism of bending with kinking of a long single-walled carbon nanotube under pure bending with moderate bending angles. The prebuckling response was modeled using the existing continuum mechanics theory accounting for the ovalization of the cross section. The post-buckling behavior was characterized by the development of an elastic kink mechanism, considering the van ...

Fine powders often tend to agglomerate due to van der Waals forces between the particles. These forces can be reduced significantly by covering the particles with nanoscaled adsorbates, as shown by recent experiments. In the present work a quantitative statistical analysis of the effect of powder flow regulating nanomaterials on the adhesive forces in powders is given. Covering two spherical po...

This study deals with the stochastic dynamic behaviors of nonlinear vibration of the fluid-conveying double-walled carbon nanotubes (DWCNTs) by considering the effects of the geometric nonlinearity and the nonlinearity of van der Waals (vdW) force. Besides, the small scale effects of the nonlinear vibration of the DWCNTs are investigated by using the theory of nonlocal elasticity. Some statisti...

The van der Waals interfaces of molecular donor/acceptor or graphene-like two-dimensional (2D) semiconductors are central to concepts and emerging technologies of light-electricity interconversion. Examples include, among others, solar cells, photodetectors, and light emitting diodes. A salient feature in both types of van der Waals interfaces is the poorly screened Coulomb potential that can g...