Related papers: Mesodynamics with implicit degrees for freedom
In Molecular Dynamics (MD), the forces applied to atoms derive from potentials which describe the energy of bonds, valence angles, torsion angles, and Lennard-Jones interactions of which molecules are made. These de finitions are classic;…
In this paper, based on the idea of direct discrete modeling (DDM) with equilibrium distribution functions (EDFs), we develop a general framework of the mesoscopic numerical method (MesoNM) for macroscopic partial differential equations…
We simulate the mesoscopic dynamics of droplets formed by phase separated fluids at nanometer scales where thermal fluctuations are significant. Both spherical droplets fully immersed in a second fluid and sessile droplets which are also in…
Phase field crystals (PFC) are a tool for simulating materials at the atomic level. They combine the small length-scale resolution of molecular dynamics (MD) with the ability to simulate dynamics on mesoscopic time scales. We show how PFC…
Entropy, its production, and its change in a dynamical system can be understood from either a fully stochastic dynamic description or from a deterministic dynamics exhibiting chaotic behavior. By taking the former approach based on the…
Traditional scientific modeling typically begins with fixed, instance-wise effective equations and then carries out equation-specific analysis and computation, a procedure that becomes exceptionally challenging in complex applications such…
The interaction between an atom and the quantized electromagnetic field depends on the position of the atom. Then the atom experiences a force which is the minus gradient of this interaction. Through the Heisenberg equations of motion and…
Soft materials (e.g., enveloped viruses, liposomes, membranes and supercooled liquids) simultaneously deform or display collective behaviors, while undergoing atomic scale vibrations and collisions. While the multiple space-time character…
Plastic deformation In crystalline materials is controlled by the motion and interactions of dislocations [AND 17]. Discrete Dislocation Dynamics (DDD) simulations have now existed for about 25 years to investigate plastic flow at the…
Dissipative particle dynamics (DPD) is a novel particle method for mesoscale modeling of complex fluids. DPD particles are often thought to represent packets of real atoms, and the physical scale probed in DPD models are determined by the…
Mobile microscopic bodies, such as motile cells, can be modelled phenomenologically as ``active particles'' which can move against external forces by depleting an internal energy depot. The microscopic mechanisms underlying such ``active''…
Quantum mechanics/molecular mechanics (QM/MM) molecular dynamics (MD) simulations have been developed to simulate molecular systems, where an explicit description of changes in the electronic structure is necessary. However, QM/MM MD…
We perform atomistic computer simulations to study the mechanism of homogeneous dislocation nucleation in two dimensional (2D) hexagonal crystalline films during indentation with a circular nanoindenter. The nucleation process is governed…
We propose a model to study symmetric binary fluids, based in the mesoscopic molecular simulation technique known as multiparticle collision, where space and state variables are continuous while time is discrete. We include a repulsion rule…
We compare dynamical nonequilibrium molecular dynamics and continuum simulations of the dynamics of relaxation of a fluid system characterized by a non uniform density profile. Results match quite well as long as the lengthscale of density…
A new class of multiscale scheme is presented for micro-hydrodynamic problems based on a dual representation of the fluid observables. The hybrid model is first tested against the classical flow between two parallel plates and then applied…
In this paper we give a first principles microphysics derivation of the nonequilibrium forces between an atom, treated as a three dimensional harmonic oscillator, and a bulk dielectric medium modeled as a continuous lattice of oscillators…
The fluid-mechanics community is currently divided in assessing the boundaries of applicability of the macroscopic approach to fluid mechanical problems. Can the dynamics of nano-droplets be described by the same macroscopic equations as…
General conditions for the occurrence of mesoscopic phase fluctuations in condensed matter are considered. The description of different thermodynamic phases, which coexist as a mixture of mesoscopically separated regions, is based on the…
Mesoscale convection covers an intermediate scale range between small-scale turbulence and the global organization of the convection flow. It is often characterized by an order of the convection patterns despite very high Rayleigh numbers…