相关论文: Molecular Simulation of Covalent Bond Dynamics in …

Atomic-level structure of solids is typically determined by techniques such as X-ray and electron diffraction,1, 2, 3, 4 which are sensitive to atomic positions. It is hardly necessary to mention the impact that these techniques have had on…

Metal coordination is ubiquitous in Nature and central in many applications ranging from nanotechnology to catalysis and environmental chemistry. Complex formation results from the subtle interplay between different thermodynamic, kinetic,…

We examine the structural and dynamic properties of confined binary hard-sphere mixtures designed to mimic realizable colloidal thin films. Using computer simulations, governed by either Newtonian or overdamped Langevin dynamics, together…

We investigate crystal nucleation in supersaturated colloid suspensions using enhanced molecular dynamics simulations augmented with machine learning techniques. The simulations reveal that crystallization in the model colloidal system…

Coalescence of droplets is an ubiquitous phenomenon in chemical, physical and biolog-ical systems. The process of merging of liquid objects has been studied during the pastyears experimentally and theoretically in different geometries. We…

The settling of cohesive sediment is ubiquitous in aquatic environments. In the settling process, the silt particles show behaviors that are different from non-cohesive particles due to the influence of inter-particle cohesive force. While…

Experiments and computer simulations have established that liquid water's surfaces can deviate in important ways from familiar bulk behavior. Even in the simplest case of an air-water interface, distinctive layering, orientational biases,…

We model charged colloidal suspensions using an analogy with foams. We study the solid--solid phase transitions of these systems as a function of particle volume-fraction and ionic strength. The screened Coulomb interaction is replaced by…

The past years have witnessed impressive advances in electronic structure calculation, especially in the complexity and size of the systems studied, as well as in computation time. Linear scaling methods based on empirical tight-binding…

Abstract: Solid state sensors having timing capabilities are becoming an absolute need in particle tracking techniques of future experiments at colliders. In this sense, silicon sensors having 3D structure are becoming an interesting…

We present a new hybrid lattice-Boltzmann and Langevin molecular dynamics scheme for simulating the dynamics of suspensions of spherical colloidal particles. The solvent is modeled on the level of the lattice-Boltzmann method while the…

Using molecular dynamics simulations we study the thermodynamic behavior of a single-component covalent material described by the recently proposed Environment-Dependent Interatomic Potential (EDIP). The parameterization of EDIP for silicon…

In order to understand the nature and dynamics of interfacial water molecules on the surface of complex systems, large scale molecular dynamics simulations of an aqueous micelle of cesium perfluorooctanoate surfactant molecules have been…

We have carried out a detailed study of the chemical bonding for two room-temperature stable platinum silicide phases, tetragonal alpha-Pt_2Si and orthorhombic PtSi. An analysis of the valence electronic charge density reveals surprising…

A basic feature of liquid drops is that they can merge upon contact to form a larger drop. In spite of its importance to various applications, drop coalescence on pre-wetted substrates has received little attention. Here, we experimentally…

Parallelism of tight-binding molecular dynamics simulations is presented by means of the order-N electronic structure theory with the Wannier states, recently developed (J. Phys. Soc. Jpn. 69,3773 (2000)). An application is tested for…

We use computationally simple neutral pseudo-atom (`average atom') one-center density functional theory (DFT) and standard N-center DFT-Molecular Dynamics simulations to elucidate liquid-liquid phase transitions (LPTs) in supercooled liquid…

Binding of particles through weak (non-covalent) interactions plays a central role in multiple modern disciplines, from Cooper pairing of electrons in superconductivity to formation of supramolecules in biochemistry. Optical solitons, which…

We perform ab initio molecular dynamics (AIMD) simulation of liquid water in the canonical ensemble at ambient conditions using the SCAN meta-GGA functional approximation, and carry out systematic comparisons with the results obtained from…

Wet granular materials in a quasi-static steady state shear flow have been studied with discrete particle simulations. Macroscopic quantities, consistent with the conservation laws of continuum theory, are obtained by time averaging and…