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...

Manipulation of lattice strain is emerging as a powerful means to modify the properties of low-dimensional materials. Most approaches rely on external forces to induce strain, and the role of interlayer van der Waals (vdW) coupling in generating strain profiles in homobilayer transition metal dichalcogenide (TMDC) films is rarely considered. Here, by applying atomic-resolution electron microsco...

Using first principle methods, we study the mechanical properties of monolayer and bilayer graphene with 50% and 100% coverage of hydrogen. We employ the vdW-DF, vdW-DF-C09x, and vdW-DF2-C09x van der Waals functionals for the exchange correlation interactions that give significantly improved interlayer spacings and energies. We also use the PBE form for the generalized gradient corrected exchan...

A continuum model is presented to study vdW interaction on buckling analysis of multi-walled walled carbon nanotube. In previous studies, only the vdW interaction between adjacent two layers was considered and the vdW interaction between the other two layers was neglected. The results show that the vdW interaction cofficients are dependent on the change of interlayer spacing and the radii of tu...

Receptor surfaces have been generated with a training set of 50 steroids active against cytochrome P450 enzyme, aromatase, using the Drug Discovery Workbench (Ceriui). A combination of van der Waals-electrostatic and Wyvill­ partial-charge force fields together with overlay of 17and 1 3-atoms of the steroid ligand resulted in four different receptor surface models. These models have high conven...

The importance of accurately treating van der Waals interactions between the quantum mechanical (QM) and molecular mechanical (MM) atoms in hybrid QM/MM simulations has been investigated systematically. First, a set of van der Waals (vdW) parameters was optimized for an approximate density functional method, the self-consistent charge-tight binding density functional (SCC-DFTB) approach, based ...

The physisorption of the nucleobases adenine (A), cytosine (C), guanine (G), thymine (T), and uracil (U) on graphene is studied using several variants of the density functional theory (DFT): the generalized gradient approximation with the inclusion of van der Waals interaction (vdW) based on the TS approach (Tkatchenko and Scheffer 2009 Phys. Rev. Lett. 102 073005) and our simplified version of...

Van der Waals (vdW) forces are the dominant interactions between neutral particles on nanometer-tomicrometer length scales. This makes their effects ubiquitous in physics, chemistry, and biology: they are, for instance, responsible for the action of detergents, the selfassembly of viruses, and even the ability of geckos to climb flat surfaces. Their existence was first proposed by Johannes Dide...

We propose the nano-scale displacement sensor with high resolution for weak-force systems could be realized based on vertical stacked two-dimensional (2D) atomic corrugated layer materials bound through Van der Waals (VdW) interaction. Using first-principles calculations, we found the electronic structure of bi-layer blue phosphorus (BLBP) varies appreciably to both the lateral and vertical int...