Related papers: Large fluctuations in non-ideal coarse-grained sys…
In this paper, we discuss information-theoretic tools for obtaining optimized coarse-grained molecular models for both equilibrium and non-equilibrium molecular dynamics. The latter are ubiquitous in physicochemical and biological…
We investigate long-range correlations (LRCs) induced by shear flow using the molecular dynamics (MD) simulation. We observe the LRCs by comparing the MD results with the linearized fluctuating hydrodynamics (LFH). We find that the MD…
In this paper we investigate the approximation properties of the coarse-graining procedure applied to kinetic Monte Carlo simulations of lattice stochastic dynamics. We provide both analytical and numerical evidence that the hierarchy of…
A model reduction technique based on an optimization principle is employed to coarse-grain inviscid, incompressible fluid dynamics in two dimensions. In this reduction the spectrally-truncated vorticity equation defines the microdynamics,…
In this paper, an improved three-dimensional color-gradient lattice Boltzmann (LB) model is proposed for simulating immiscible multiphase flows. Compared with the previous three-dimensional color-gradient LB models, which suffer from the…
We investigate the occurrence of waterlike thermodynamic and dynamic anomalous behavior in a one dimensional lattice gas model. The system thermodynamics is obtained using the transfer matrix technique and anomalies on density and…
We use a lattice Boltzmann algorithm for liquid-gas coexistence to investigate the steady state interface profile of a droplet held between two shearing walls. The algorithm solves the hydrodynamic equations of motion for the system.…
A detailed derivation of the Lattice Boltzmann (LB) scheme for relativistic fluids recently proposed in Ref. [1], is presented. The method is numerically validated and applied to the case of two quite different relativistic fluid dynamic…
We have investigated by molecular dynamics method the influence of a finite number of particles used in computer simulations on fluctuations of thermodynamic properties. As a case study, we used the two-dimensional Lennard-Jones system. 2D…
We investigate the behavior of energy fluctuations in several models of granular gases maintained in a non-equilibrium steady state. In the case of a gas heated from a boundary, the inhomogeneities of the system play a predominant role.…
This work outlines a Lattice Boltzmann Method (LBM) for geometrically and constitutively nonlinear solid mechanics to simulate large deformations under dynamic loading conditions. The method utilizes the moment chain approach, where the…
In recent years, simulation methods based on the scaling of atomic potential functions, such as quasi-coarse-grained dynamics and coarse-grained dynamics, have shown promising results for modeling crystalline systems at multiple scales.…
Relativistic dissipative hydrodynamic equations are extended by taking into account particle number changing processes in a gluon system, which expands in one dimension boost-invariantly. Chemical equilibration is treated by a rate equation…
An ultracold gas is considered, loaded into a lattice, each site of which is formed by a double-well potential. Initial conditions, after the loading, correspond to a nonequilibrium state. The nonlinear dynamics of the system, starting with…
Generative models based on invertible transformations provide a physics-aware route to sample equilibrium configurations directly from the Boltzmann distribution, enabling efficient exploration of complex thermodynamic landscapes. Here, we…
We consider lattice gas diffusive dynamics with creation-annihilation in the bulk and maintained out of equilibrium by two reservoirs at the boundaries. This stochastic particle system can be viewed as a toy model for granular gases where…
Finite stochastic Markov models play a major role for modelling biochemical pathways. Such models are a coarse-grained description of the underlying microscopic dynamics and can be considered mesoscopic. The level of coarse-graining is to a…
A recent reformulation [1] of the problem of Coulomb gases in the presence of a dynamical dielectric medium showed that finite temperature simulations of such systems can be accomplished on the basis of completely local Hamiltonians on a…
How condensed-matter simulations depend on the number of molecules being simulated ($N$) is sometimes itself a valuable piece of information. Liquid crystals provide a case in point. Light scattering and $2d$-IR experiments on…
A data-driven ab initio generalized Langevin equation (AIGLE) approach is developed to learn and simulate high-dimensional, heterogeneous, coarse-grained conformational dynamics. Constrained by the fluctuation-dissipation theorem, the…