相关论文: Control-volume representation of molecular dynamic…
Transport properties of concentrated electrolytes have been analyzed using classical molecular dynamics simulations with the algorithms and parameters typical of simulations describing complex electrokinetic phenomena. The electrical…
The equations of Lagrangian gas dynamics fall into the larger class of overdetermined hyperbolic and thermodynamically compatible (HTC) systems of partial differential equations. They satisfy an entropy inequality (second principle of…
We present a hybrid method for the simulation of colloidal systems, that combines molecular dynamics (MD) with the Lattice-Boltzmann (LB) scheme. The LB method is used as a model for the solvent in order to take into account the…
A molecular dynamics (MD) simulation of planar Couette flow is presented for the minimal channel in which turbulence structures can be sustained. Evolution over a single breakdown and regeneration cycle is compared to computational fluid…
We suggest the Hamiltonian approach for fluid mechanics based on the dynamics, formulated in terms of Lagrangian variables. The construction of the canonical variables of the fluid sheds a light of the origin of Clebsh variables, introduced…
Accelerated molecular dynamics (MD) simulations are implemented to model the sliding process of AFM experiments at speeds close to those found in experiment. In this study the hyperdynamics method, originally devised to extend MD time…
We present a pedagogical review of some of the methods employed in Eulerian computational fluid dynamics (CFD). Fluid mechanics is governed by the Euler equations, which are conservation laws for mass, momentum, and energy. The standard…
Molecular dynamics (MD) simulations have been carried out to investigate the slip of fluid in the lid driven cavity flow where the no-slip boundary condition causes unphysical stress divergence. The MD results not only show the existence of…
A parameterization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quantum mechanical (QM) ab initio calculations and thermodynamic…
In the field of fluid numerical analysis, there has been a long-standing problem: lacking of a rigorous mathematical tool to map from a continuous flow field to discrete vortex particles, hurdling the Lagrangian particles from inheriting…
In the Eulerian approach, the motion of an incompressible fluid is usually described by the velocity field which is given by the Navier--Stokes system. The velocity field generates a flow in the space of volume-preserving diffeomorphisms.…
Liouvillian dynamics describes the evolution of a density operator in closed quantum systems. One extension towards open quantum systems is provided by the Lindblad equation. It is applied to various systems and energy regimes in solid…
The purpose of this paper is to examine the Lagrangian stochastic modeling of the fluid velocity seen by inertial particles in a nonhomogeneous turbulent flow. A new Langevin-type model, compatible with the transport equation of the drift…
The motion of the three-phase contact line between two immiscible fluids and a solid surface arises in a variety of wetting phenomena and technological applications. One challenge in continuum theory is the effective representation of…
The MDLG method establishes a direct link between a lattice-gas method and the coarse-graining of a Molecular Dynamics approach. Due to its connection to Molecular Dynamics, the MDLG rigorously recovers the hydrodynamics and allows to…
We consider the relationship between Eulerian modal decompositions and Lagrangian coherent structures (LCSs). The model sensitivity framework developed by Kasz\'as and Haller (2020) is used to express data-driven modal representations of…
Molecular dynamics with the stochastic process provides a convenient way to compute structural and thermodynamic properties of chemical, biological, and materials systems. It is demonstrated that the virtual dynamics case that we proposed…
A thin plate or slab, prepared so that opposite faces have different surface stresses, will bend as a result of the stress difference. We have developed a classical molecular dynamics (MD) formulation where (similar in spirit to…
We present a Langevin approach to describe the steady-state dynamics of one-dimensional granular media fluidized by a vibrating bottom plate. We adopt a linear Langevin equation to describe the motion of the center of mass. Within this…
Molecular dynamics (MD) simulations are used to investigate $^1$H nuclear magnetic resonance (NMR) relaxation and diffusion of bulk $n$-C$_5$H$_{12}$ to $n$-C$_{17}$H$_{36}$ hydrocarbons and bulk water. The MD simulations of the $^1$H NMR…