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Recently there has been interest in developing efficient ways to model heterogeneous surface reactions with hybrid computational models that couple a KMC model for a surface to a finite difference model for bulk diffusion in a continuous…
Computational fluid dynamics (CFD) is a specialised branch of fluid mechanics that utilises numerical methods and algorithms to solve and analyze fluid-flow problems. One promising avenue to enhance CFD is the use of quantum computing,…
In this paper, we explore osmotic transport by means of molecular dynamics (MD) simulations. We first consider osmosis through a membrane, and investigate the reflection coefficient of an imperfectly semi-permeable membrane, in the dilute…
A part of non-Newtonian fluids are yield stress fluids. They require a minimum stress to flow. Below this minimum value, yield stress fluids remain solid. To date, 1D and 2D numerical models have been used predominantly to study free…
Time-dependent density functional theory, proposed recently in the context of atomic diffusion and non-equilibrium processes in solids, is tested against Monte Carlo simulation. In order to assess the basic approximation of that theory, the…
We review the non-relativistic Green's-function approach to the kinetic equations for Fermi liquids far from equilibrium. The emphasis is on the consistent treatment of the off-shell motion between collisions and on the non-instant and…
A thermodynamically consistent particle-based model for fluid dynamics with continuous velocities and a non-ideal equation of state is presented. Excluded volume interactions are modeled by means of biased stochastic multiparticle…
Several methods in nonadiabatic molecular dynamics are based on Madelung's hydrodynamic description of nuclear motion, while the electronic component is treated as a finite-dimensional quantum system. In this context, the quantum potential…
We use a novel non-equilibrium algorithm to simulate steady-state fluid transport through a two-dimensional (2D) membrane due to a concentration gradient by molecular dynamics (MD) for the first time. We confirm that, as required by the…
Solvation effect might have a tremendous influence on chemical reactions. However, precise quantum chemistry calculations are most often done either in vacuum neglecting the role of the solvent or using continuum solvent model ignoring its…
A lattice Boltzmann scheme able to model the hydrodynamics of phase separation and two-phase flow is described. Thermodynamic consistency is ensured by introducing a non-ideal pressure tensor directly into the collision operator. We also…
This is a review paper concerned with the global consistency of the quantum dynamics of non-commutative systems. Our point of departure is the theory of constrained systems, since it provides a unified description of the classical and…
Recent advancements of intermediate-scale quantum processors have triggered tremendous interest in the exploration of practical quantum advantage. The simulation of fluid dynamics, a highly challenging problem in classical physics but vital…
We report the results of a numerical study of nonequilibrium steady states for a class of Hamiltonian models. In these models of coupled matter-energy transport, particles exchange energy through collisions with pinned-down rotating disks.…
We develop a form factor approach to the study of dynamical correlation functions of quantum integrable models in the critical regime. As an example, we consider the quantum non-linear Schr\"odinger model. We derive long-distance/long-time…
Kinetic theory offers a promising alternative to conventional turbulence modelling by providing a mesoscopic perspective that naturally captures non-equilibrium physics such as non-Newtonian effects. In this work, we present an extension…
We present an approach for carrying out non-adiabatic molecular dynamics simulations of systems in which non-adiabatic transitions arise from the coupling between the classical atomic motions and a quasi-continuum of electronic quantum…
We explore the quasiparticle model at finite chemical potential related to Ru-Keng Su's distinguished contributions to the topic. Besides, we discuss recent developments in the model, and in particular, one argues that the effective mass of…
Classical Computational Fluid Dynamics (CFD) of long-time processes with strongly separated time scales is computationally extremely demanding if not impossible. Consequently, the state-of-the-art description of such systems is not capable…
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…