相关论文: Molecular Dynamics Simulations of Dynamic Force Mi…
A new class of models based on hysteresis functions is developed to describe atomic force microscopes operating in dynamic mode. Such models are able to account for dissipative phenomena in the tip-sample interaction which are peculiar of…
Explicit simulations of fluid mixtures of highly size-dispersed particles are constrained by numerical challenges associated with identifying pair-interaction neighbors. Recent algorithmic developments have ameliorated these difficulties to…
The structure of single atoms in real space is investigated by scanning tunneling microscopy. Very high resolution is possible by a dramatic reduction of the tip-sample distance. The instabilities which are normally encountered when using…
Coarse-graining of fully atomistic molecular dynamics simulations is a long-standing goal in order to allow the description of processes occurring on biologically relevant timescales. For example, the prediction of pathways, rates and…
Employing a recently developed method that is numerically accurate within a model space simulating the real-time dynamics of few-body systems interacting with macroscopic environmental quantum fields, we analyze the full dynamics of an…
The present study concerns the dynamic radiation force on solid elastic spheres exerted by a plane wave with two frequencies (bichromatic wave) considering the nonlinearity of the fluid. Our approach is based on solving the wave scattering…
Kinetics of dislocations is studied by means of computer simulation during intensive plastic deformation. The dynamical effect in the form of soliton-like wave of sharply disrupted interparticle bonds is observed. Along with it, micropores…
Molecular dynamics simulations are used to study different definitions of contact at the atomic scale. The roles of temperature, adhesive interactions and atomic structure are studied for simple geometries. An elastic, crystalline substrate…
Computational chemistry allows researchers to experiment in sillico: by running a computer simulations of a biological or chemical processes of interest. Molecular dynamics with molecular mechanics model of interactions simulates N-body…
Atomic-scale characteristics of surfaces dictate the principles governing numerous scientific phenomena ranging from catalysis to friction. Despite this fact, our ability to visualize and alter surfaces on the atomic scale is severely…
The local work function of a surface determines the spatial decay of the charge density at the Fermi level normal to the surface. Here, we present a method that enables simultaneous measurements of local work function and tip-sample forces.…
Atomistic modeling of thin-film processes provides an avenue not only for discovering key chemical mechanisms of the processes but also to extract quantitative metrics on the events and reactions taking place at the gas-surface interface.…
We studied the dynamics of the reconstructed Si (111) surface using a total-energy-vibrational-spectrum approach based on a non-orthogonal tight-binding Hamiltonian. We first established the size of the supercell sufficient to yield a…
Atomic Force Microscopy (AFM) allows to reconstruct the topography of surface with a resolution in the nanometer range. The exceptional resolution attainable with the AFM makes this instrument a key tool in nanoscience and technology. The…
High-frequency atomic force microscopy has enabled extraordinary new science through large bandwidth, high speed measurements of atomic and molecular structures. However, traditional optical detection schemes restrict the dimensions, and…
Understanding the reactivity and spectroscopy of aqueous solutions at the atomistic level is crucial for the elucidation and design of chemical processes. However, the simulation of these systems requires addressing the formidable…
Atomistic simulations using accurate energy functions can provide molecular-level insight into functional motions of molecules in the gas- and in the condensed phase. Together with recently developed and currently pursued efforts in…
Conformational dynamics is crucial for ribonucleic acid (RNA) function. Techniques such as nuclear magnetic resonance, cryo-electron microscopy, small- and wide-angle X-ray scattering, chemical probing, single-molecule F\"orster resonance…
The quantitative interatomic force measurements open a new pathway to materials characterization, surface science, and chemistry by elucidating the force between 'two' interacting atoms as a function of their separation. Atomic force…
In spite of the great success that all-atom molecular dynamics simulations have seen in revealing the nature of the lipid bilayer, the interplay between a membrane's curvature and dynamics remains elusive. This is largely due to the…