相关论文: Registry-Dependent Potential for interfaces of wat…

Van der Waals heterostructures composed of multiple few layer crystals allow the engineering of novel materials with predefined properties. As an example, coupling graphene weakly to materials with large spin orbit coupling (SOC) allows to…

Graphene is a two-dimensional (2D) material with over 100-fold anisotropy of heat flow between the in-plane and out-of-plane directions. High in-plane thermal conductivity is due to covalent sp2 bonding between carbon atoms, whereas…

A new empirical potential for efficient, large scale molecular dynamics simulation of water is presented. The HIPPO (Hydrogen-like Intermolecular Polarizable POtential) force field is based upon the model electron density of a hydrogen-like…

Using a density functional based interface displacement model we determine the effective interaction potential between two spherical particles which are immersed in a homogeneous fluid such as the vapor phase of a one-component substance or…

Van der Waals (vdW) heterostructures are receiving great attentions due to their intriguing properties and potentials in many research fields. The flow of charge carriers in vdW heterostructures can be efficiently rectified by the…

In pure anisotropic or layered superconductors thermal fluctuations induce a van der Waals attraction between flux lines. This attraction together with the entropic repulsion has interesting consequences for the low field phase diagram; in…

Water-phospholipid interactions at the lipid bilayer/water interfaces are of essential importance for the dynamics, stability and function of biological membrane, and are also strongly associated with numerous biological processes at the…

We present an analytical one-dimensional model potential for the description of electronic interface states that form at the interface between a metal surface and flat-lying adlayers of $\pi$-conjugated organic molecules. The model utilizes…

A new large-area wet transfer method to transfer graphene directly onto UHMWPE membranes without organic-coating, thermal treatment or other mediated substrate was developed. This method completely avoids the problems of PMMA-residue and…

The interaction between graphene and copper (111) surface have been investigated using the molecular dynamics simulations. We have shown that it is possible to fit Lennard-Jones potential leading to the correct values of the binding energy…

Graphene-based nanostructured systems and van-der-Waals heterostructures comprise a material class of growing technological and scientific importance. Joining materials with vastly different properties, polymer-graphene heterosystems…

Understanding the adsorption and physical characteristics of supported lipid membranes is crucial for their effective use as model cell membranes. Their morphological and thermodynamic properties at the nanoscale have traditionally been…

We consider the van der Waals interaction of an excited atom and a ground state atom across a vacuum-medium interface under the circumstances of the resonant coupling of the excited atom to a surface polariton mode of the system. We…

We use molecular simulations to demonstrate the connection between transverse water-water correlations and wetting phenomena for a range of hydrophobic to hydrophilic solid surfaces.Near superhydrophobic surfaces, the correlations are long…

Both van der Waals corrected density functional theory and classical calculations show that the potential relief of interaction energy between layers of graphite and few-layer graphene can be described by a simple expression containing only…

Molecular adsorption on surfaces plays a central role in catalysis, corrosion, desalination, and many other processes of relevance to industry and the natural world. Few adsorption systems are more ubiquitous or of more widespread…

We performed density functional theory (DFT) calculations for a bi-layered heterostructure combining a graphene layer with a MoS2 layer with and without intercalated Li atoms. Our calculations demonstrate the importance of the van der Waals…

The spatial dependence of the van der Waals (vdW) energy between graphene and hexagonal boron-nitride (h-BN) is investigated using atomistic simulations. The van der Waals energy between graphene and h-BN shows a hexagonal superlattice…

The mechanical and electronic properties of a graphene membrane placed on top of a superlattice of nanopillars are investigated. We use molecular dynamics (MD) simulations to access the deformation fields and the tight-binding approaches to…

In this Letter, we present a simple model of aqueous interfacial molecular structure and we use this model to isolate the effects of hydrogen bonding on the dielectric properties of the liquid water-vapor interface. By comparing this model…