In this work we show how the ab initio determination of van der Waals coefficients within time-dependent density functional theory can be used to build efficient and accurate atomistic models that describe the long-range interactions of proteins with other proteins and of proteins with semi-conducting surfaces. The model parameters are fitted so that they reproduce the ab initio van der Waals c...

Smoothed particle applied mechanics (SPAM), also referred to as smoothed particle hydrodynamics, is a Lagrangian particle method for the simulation of continuous flows. Here we apply it to the formation of a liquid drop, surrounded by its vapor, for a van der Waals (vdW) fluid in two dimensions. The cohesive pressure of the vdW equation of state gives rise to an attractive, central force betwee...

in present study, thermo-elastic buckling analysis of multi-layer orthotropic annular/circular graphene sheets is investigated based on eringen’s theory. the moderately thick and also thick nano-plates are considered. using the non-local first and third order shear deformation theories, the governing equations are derived. the van der waals interaction between the layers is simulated for multi-...

Van der Waals heterostructure is formed by two-dimensional materials, which applications have become hot topics and received intensive exploration for fabricating without lattice mismatch. With the sustained decrease in dimensions of field effect transistors, van der Waals heterostructure plays an important role in improving the performance of devices because of its prominent electronic and opt...

In present study, thermo-elastic buckling analysis of multi-layer orthotropic annular/circular graphene sheets is investigated based on Eringen’s theory. The moderately thick and also thick nano-plates are considered. Using the non-local first and third order shear deformation theories, the governing equations are derived. The van der Waals interaction between the layers is simulated for multi-...

Abstract Two-dimensional (2D) van der Waals (vdW) magnetic materials have attracted a lot of attention owing to the stabilization long range order down atomic dimensions, and prospect novel spintronic devices with unique functionalities. The clarification magnetoresistive properties its correlation underlying configurations is essential for 2D vdW-based devices. Here, effect Co-doping on magnet...

Using molecular dynamics simulations, we have investigated the effect of embedding nanoclusters of radius 3-7 Å on the dynamical and mechanical properties of 1,4-cispolybutadiene melts. To see the effect of polymer-nanocluster interaction strength on the bulk modulus, the van der Waals interactions (vdW) between the polymer chain and nanocluster have been varied from weak to very stong while ke...

The details of a density functional that includes van der Waals (vdW) interactions are presented. In particular we give some key steps of the transition from a form for fully planar systems [Phys. Rev. B 62, 6997 (2000)] to a procedure for realistic layered compounds that have planar symmetry only on large distance scales, and which have strong covalent bonds within the layers. It is shown that...

The layered van der Waals (vdW) heterostructure, assembled from monolayer graphene, hexagonal boron nitride (h-BN) and other atomic crystals in various combinations, is emerging as a new paradigm with which to attain desired electronic and optical properties. In this paper, we study theoretically the mid-infrared optical properties of the vdW heterostructure based on the graphene–h-BN system. T...