相关论文: Control-volume representation of molecular dynamic…

Molecular dynamics (MD) simulations of ions (K$^+$, Na$^+$, Ca$^{2+}$ and Cl$^-$) in aqueous solutions are investigated. Water is described using the SPC/E model. A stochastic coarse-grained description for ion behaviour is presented and…

We present here a constructive method of Lagrangian approximate control- lability for the Euler equation. We emphasize on different options that could be used for numerical recipes: either, in the case of a bi-dimensionnal fluid, the use of…

The statistical and dynamical properties of ions in the selectivity filter of the KcsA ion channel are considered on the basis of molecular dynamics (MD) simulations of the KcsA protein embedded in a lipid membrane surrounded by an ionic…

Historically, the dominant conceptual paradigm of porous media flow, solute mixing and transport was based on steady two-dimensional flows in heterogeneous porous media. Although it is now well recognised that novel transport phenomena can…

The paper provides introduction into the mathematical aspects of Multiwell Deconvolution (MDCV) and Capacitance Resistance Model (CRM) and connection between them. Both methods are trying to train a model over the long-term history of…

Advective transport of scalar quantities through surfaces is of fundamental importance in many scientific applications. From the Eulerian perspective of the surface it can be quantified by the well-known integral of the flux density. The…

Modeling dispersed solid phases in fluids still represents a computational challenge when considering a small-scale coupling in wide systems, such as the atmosphere or industrial processes at high Reynolds numbers. A numerical method is…

The motion of a particle carried by a liquid is described by the differential equation equating the velocity of the particle at time t to the the Eulerian velocity field at time t and at the location of the particle at that time. Assuming…

We study the relativistic dynamics of a pressure-less and irrotational fluid of dark matter (CDM) with a cosmological constant ($\Lambda$), up to second order in cosmological perturbation theory. In our analysis we also account for vector…

We derive the dynamics of several rigid bodies of arbitrary shape in a 2-dimensional inviscid and incompressible fluid, whose vorticity field is given by point vortices. We adopt the idea of Vankerschaver et al. (2009) to derive the…

The molecular structure of moving contact lines (MCLs) and the emergence of a corresponding macroscopic dissipation have made the MCL a paradigm of fluid dynamics. Through novel averaging techniques that remove capillary waves smearing we…

Despite its widespread use in materials science, conventional molecular dynamics (MD) simulations are severely constrained by timescale limitations. To address this shortcoming, we propose an empirical formulation of accelerated MD method,…

Molecular simulation technologies have afforded researchers a unique look into the nanoscale interactions driving physical processes. However, a limitation for molecular dynamics (MD) simulations is that they must be performed on…

Molecular dynamics simulation is used to investigate the crystallization of a classical two-dimensional electron system, in which electrons interact with the Coulomb repulsion. From the positional and the orientational correlation…

Many fluctuation-driven phenomena in fluids can be analysed effectively using the generalised Lagrangian mean (GLM) theory of Andrews & McIntyre (1978). This theory relies on particle-following averaging to incorporate the constraints…

Discrete control systems, as considered here, refer to the control theory of discrete-time Lagrangian or Hamiltonian systems. These discrete-time models are based on a discrete variational principle, and are part of the broader field of…

This paper formulates optimal control problems for rigid bodies in a geometric manner and it presents computational procedures based on this geometric formulation for numerically solving these optimal control problems. The dynamics of each…

Computer simulation is an important tool for scientific progress, especially when lab experiments are either extremely costly and difficult or lack the required resolution. However, all of the simulation methods come with limitations. In…

Vulcanian explosive eruption, which is a nonlinear and nonequilibrium abrupt dynamics of magma-gas mixture, is modeled by a two-component Lennard-Jones particle system. Molecular-dynamics simulation of a shock-tube experiment gives…

Diffusive molecular dynamics is a novel model for materials with atomistic resolution that can reach diffusive time scales. The main ideas of diffusive molecular dynamics are to first minimize an approximate variational Gaussian free energy…