相关论文: Aromatic molecules as sustainable lubricants explo…
Using first-principles calculations, we show that the formation of carbohydrate directly from carbon and water is energetically favored when graphene membrane is subjected to aqueous environment with difference in chemical potential across…
We employ molecular dynamic simulations to study the reduction process of graphene-oxide (GO) in a chemically active environment enriched with hydrogen. We examine the concentration and pressure of hydrogen gas as a function of temperature…
A method of simulating the drying process of a soft matter solution with an implicit solvent model by moving the liquid-vapor interface is applied to various solution films and droplets. For a solution of a polymer and nanoparticles, we…
Atomically thin 2-dimensional heterostructures are a promising, novel class of materials with groundbreaking properties. The possiblity of choosing the many constituent components and their proportions allows optimizing these materials to…
All-atom molecular dynamics simulations of an elastohydrodynamic lubrication oil film are performed to study the effect of pressure. Fluid molecules of n-hexane are confined between two solid plates under a constant normal force of 0.1--8.0…
The interface of complex oxide heterostructures sets the stage for various electronic and magnetic phenomena. Many of these collective effects originate from the precise structural arrangement at the interface that in turn governs local…
The marriage between a two-dimensional layered material (2DLM) and a complex transition metal oxide (TMO) results in a variety of physical and chemical phenomena that would not have been achieved in either material alone. Interesting recent…
Nearly two-dimensional diamond, or diamane, is coveted as ultrathin $sp^3$-carbon film with unique mechanics and electro-optics. The very thinness ($~h$) makes it possible for the surface chemistry, e.g. adsorbed atoms, to shift the bulk…
The covalent functionalization of graphene represents a main topic in the growing field of nano materials. The reductive exfoliation of graphite with concomitant functionalization of the respective graphenide intermediates provides a…
The growing interest in topological materials with symmetry-protected surface states as catalytic platforms has sparked the emerging field of topocatalysis. As robust transport is one of the key features of topological insulators, here we…
Heterostructures involving graphene and bismuth, with their ability to absorb light over a very wide energy range, are of interest for engineering next-generation opto-electronics. Critical to the technological application of such…
Metamaterials and plasmonics are powerful tools for unconventional manipulation and harnessing of light. Metamaterials can be engineered to possess intriguing properties lacking in natural materials, such as negative refractive index.…
Coarse grained molecular dynamics simulations are presented in which the sensitivity of the ice nucleation rate to the hydrophilicity of a graphene nanoflake is investigated. We find that an optimal interaction strength for promoting ice…
Tangential interactions between particles play a central role in suspension rheology. We show theoretically that these interactions, often attributed to contact friction, are a direct consequence of fluid flows between rough particles in…
Molecular hydrogen in the bulk of graphite has been studied by path-integral molecular dynamics simulations. Finite-temperature properties of H_2 molecules adsorbed between graphite layers were analyzed in the temperature range from 300 to…
Sarin is a very lethal synthetic organophosphorated compound that inhibits the nervous system muscle control. Although not used as a chemical weapon anymore, it still worries the authorities regarding possible use by terrorists. Most of the…
The induced-proximity effects of nearly commensurate lattice structure of a graphene layer on Ni(111) and Co(0001) substrates in the AC stacking configuration are addressed through an analytical tight-binding approach within the…
We used nonequilibrium molecular dynamics simulations to study the shear deformation of metallic composites composed of alternating layers of Cu and Au. Our simulations reveal the formation of "vortices" or "swirls" if the bimaterial…
We study the lubrication of fluid-immersed soft interfaces and show that elastic deformation couples tangential and normal forces and thus generates lift. We consider materials that deform easily, due to either geometry (e.g. a shell) or…
The interface chemistry of silicon nanocrystals (NCs) embedded in amorphous oxide matrix is studied through molecular dynamics simulations with the chemical environment described by the reactive force field model. Our results indicate that…