Related papers: Molecular dynamics simulation of binary hard-spher…
Tight binding molecular dynamics simulations, with a non orthogonal basis set, are performed to study the fragmentation of carbon fullerenes doped with up to six silicon atoms. Both substitutional and adsorbed cases are considered. The…
A mathematical model of plastic deformation in face-centered cubic (FCC) materials based on a balance model taking into account fundamental properties of deformation defects of a crystal lattice was developed. This model is based on a…
The dynamics of sheared inelastic-hard-sphere systems are studied using non-equilibrium molecular dynamics simulations and direct simulation Monte Carlo. In the molecular dynamics simulations Lees-Edwards boundary conditions are used to…
The identification of the interfacial molecules in fluid-fluid equilibrium is a long-standing problem in the area of simulation. We here propose a new point of view, making use of concepts taken from the field of computational geometry,…
Lipid membranes have complex compositions and modeling the thermodynamic properties of multi-component lipid systems remains a remote goal. In this work we attempt to describe the thermodynamics of binary lipid mixtures by mapping…
Point defects in real crystals at finite temperatures are inevitable. Their dynamics severely influence the mechanical properties of crystals under shear giving rise to nonlinear effects such as ductility. Therefore, it is crucial to…
We use molecular dynamics simulations to test integral equation theory predictions for the structure of fluids of spherical particles with eight different piecewise-constant pair interaction forms comprising a hard core and a combination of…
Several physical systems in condensed matter have been modeled approximating their constituent particles as hard objects. The hard spheres model has been indeed one of the cornerstones of the computational and theoretical description in…
We report a series of molecular dynamics simulations and investigate the possibility to separate a granular mixture of inelastic hard spheres by vigorously shaking it in a box made of two connected compartments. As its one-component…
A combination of fundamental measure density functional theory and Monte Carlo computer simulation is used to determine the orientation-resolved interfacial tension and stiffness for the equilibrium hard-sphere crystal-fluid interface.…
Interface equations are derived for both binary diffusive and binary fluid systems subjected to non-equilibrium conditions, starting from the coarse-grained (mesoscopic) models. The equations are used to describe thermo-capillary motion of…
Aqueous solid-liquid interfaces (SLI) are ubiquitous in nature and technology, often hosting molecular-level processes with macroscopic consequences. Molecular dynamics (MD) simulations offer a tool of choice to investigate interfacial…
The fluid - crystal equilibria of polydisperse mixtures of hard spheres have been studied by computer simulation of the solid phase and using an accurate equation of state for the fluid. A new scheme has been developed to evaluate the…
Molecular dynamics simulations have been performed on pure liquid water, aqueous solutions of sodium chloride, and polymer solutions exposed to a strong external electric field with the goal to gain molecular insight into the structural…
This work outlines a new multi-physics-compatible immersed rigid body method for Eulerian finite-volume simulations. To achieve this, rigid bodies are represented as a diffuse scalar field and an interface seeding method is employed to…
Hypothesis:Diffusion in confinement is an important fundamental problem with significant implications for applications of supported liquid phases. However, resolving the spatially dependent diffusion coefficient, parallel and perpendicular…
-Molecular simulations allow the study of properties and interactions of molecular systems. This article presents an improved version of the Adaptive Resolution Scheme that links two systems having atomistic (also called fine-grained) and…
The structure of surfaces and interfaces of silica (SiO2) is investigated by large scale molecular dynamics computer simulations. In the case of a free silica surface, the results of a classical molecular dynamics simulation are compared to…
High velocity impact between crystalline surfaces is important for a range of material phenomena, yet a fundamental understanding of the effect of surface structure, energetics and kinetics on the underlying thermo-mechanical response…
The nucleation of gas hydrates is of great interest in flow assurance, global energy demand, and carbon capture and storage. A complex molecular understanding is critical to control hydrate nucleation and growth in the context of potential…