相关论文: Kinetic equation for spatially averaged molecular …
Starting from a fine-scale dissipative particle dynamics (DPD) model of self-motile point particles, we derive meso-scale continuum equations by applying a spatial averaging version of the Irving--Kirkwood--Noll procedure. Since the method…
Irving and Kirkwood formulism (IK formulism) provides a way to compute continuum mechanics quantities at certain location in terms of molecular variables. To make the approach more practical in computer simulation, Hardy proposed to use a…
This paper presents a general averaging procedure for a set of observers which are tilted with respect to the cosmological matter fluid. After giving the full set of equations describing the local dynamics, we define the averaging procedure…
We derive the kinetic theory of fluctuations in physically and numerically stable particle-in-cell (PIC) simulations of electrostatic plasmas. The starting point is the single-time correlations at the simulation start between the…
We utilize a generalized Irving-Kirkwood procedure to derive the hydrodynamic equations of an active matter suspension with internal structure and driven by internal torque. The internal structure and torque of the active Brownian particles…
The kinetic equation is crucial for understanding the statistical properties of stochastic processes, yet current equations, such as the classical Fokker-Planck, are limited to local analysis. This paper derives a new kinetic equation for…
The purpose of the present effort is threefold. Firstly, it is shown that there exists a principle, that we call Kinetical Interaction Principle (KIP), underlying the non linear kinetics in particle systems, independently on the picture…
Using the formalism of the classical nucleation theory, we derive a novel kinetic equation for the size and composition distribution of an ensemble of aqueous organic aerosols, evolving via nucleation and concomitant chemical aging. This…
A two-step unified framework for the evaluation of continuum field expressions from molecular simulations for arbitrary interatomic potentials is presented. First, pointwise continuum fields are obtained using a generalization of the…
In the present work, we first introduce a general framework for modelling complex multiscale fluids and then focus on the derivation and analysis of a new hybrid continuum-kinetic model. In particular, we combine conservation of mass and…
By combining methods of kinetic and density functional theory, we present a description of molecular fluids which accounts for their microscopic structure and thermodynamic properties as well as for the hydrodynamic behavior. We focus on…
Kinetic equations are often appropriate to model the energy density of high frequency waves propagating in highly heterogeneous media. The limitations of the kinetic model are quantified by the statistical instability of the wave energy…
We complete the existing literature on the kinetic theory of systems with long-range interactions. Starting from the BBGKY hierarchy, or using projection operator technics or a quasilinear theory, a general kinetic equation can be derived…
The scaling forms of the space- and time-dependent two-time correlation and response functions are calculated for the kinetic spherical model with a conserved order-parameter and quenched to its critical point from a completely disordered…
The unified gas-kinetic wave-particle (UGKWP) method is a hybrid method for multiscale flow simulations, in which the contributions to the whole gas evolution from deterministic hydrodynamic wave and stochastic particle transport are…
We model the flow behaviour of dense melts of flexible and semiflexible ring polymers in the presence of walls using a hybrid multiscale approach. Specifically, we perform molecular dynamics simulations and apply the Irving-Kirkwood formula…
The impedance probe is a measurement device to measure plasma parameter like electron density. It consists of one electrode connected to a network analyzer via a coaxial cable and is immersed into a plasma. A bias potential superposed with…
For a 2-dimensional freely jointed chain with 3 particles and a related model, the average and variance of the kinetic energies of each particle in thermal equilibrium are exactly obtained. The same is done for a related model. The excess…
Machine learning of kinetic energy functionals (KEF), in particular kinetic energy density (KED) functionals, has recently attracted attention as a promising way to construct KEFs for orbital-free density functional theory (OF-DFT). Neural…
One-particle energy eigenfunctions are used to obtain quantum averages in many particle systems. These are based on the effective local field due to fixed neighbors in classical phase space, while the averages account for the…