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Using molecular dynamics simulations, we study supercritical fluids near the gas-liquid critical point under heat flow in two dimensions. We calculate the steady-state temperature and density profiles. The resultant thermal conductivity…
Thermo-osmotic slip -- the flow induced by a thermal gradient along a surface -- is a well-known phenomenon, but curiously there is a lack of robust molecular-simulation techniques to predict its magnitude. Here, we compare three different…
We describe some general results that constrain the dynamical fluctuations that can occur in non-equilibrium steady states, with a focus on molecular dynamics. That is, we consider Hamiltonian systems, coupled to external heat baths, and…
Molecular dynamics simulations are an important tool for describing the evolution of a chemical system with time. However, these simulations are inherently held back either by the prohibitive cost of accurate electronic structure theory…
We present the general properties of dynamic dissipative fluid distribution endowed with hyperbolical symmetry. All the equations required for its analysis are exhibited and used to contrast the behavior of the system with the spherically…
A new approach to simulating warm and hot dense matter that combines density functional theory based calculations of the electronic structure to classical molecular dynamics simulations with pair interaction potentials is presented. The new…
The present study is based on a recent success of the second-order stochastic fluctuation theory in describing time autocorrelations of equilibrium and nonequilibrium physical systems. In particular, it was shown to yield values of the…
Although density functional theory provides reliable predictions for the static properties of simple fluids under confinement, a theory of comparative accuracy for the transport coefficients has yet to emerge. Nonetheless, there is evidence…
For complex molecules, nuclear degrees of freedom can act as an environment for the electronic `system' variables, allowing the theory and concepts of open quantum systems to be applied. However, when molecular system-environment…
We study how dynamical quantities such as Lyapunov exponents, metric entropy, topological pressure, recurrence rates, and dimension-like characteristics change under a time reparameterization of a dynamical system. These quantities are…
A comprehensive microscopic dynamical theory is presented for the description of quantum fluids as they transform into glasses. The theory is based on a quantum extension of mode-coupling theory. Novel effects are predicted, such as…
We are interested in exploring interacting particle systems that can be seen as microscopic models for a particular structure of coupled transport flux arising when different populations are jointly evolving. The scenarios we have in mind…
In this paper we provide the numerical simulations of two cerebrospinal fluid dynamics models by comparing our results with the real data available in literature. The models describe different processes in the cerebrospinal fluid dynamics:…
This paper considers discontinuous dynamical systems, i.e., systems whose associated vector field is a discontinuous function of the state. Discontinuous dynamical systems arise in a large number of applications, including optimal control,…
Dynamical maps describe general transformations of the state of a physical system, and their iteration can be interpreted as generating a discrete time evolution. Prime examples include classical nonlinear systems undergoing transitions to…
Granular matter under rapid flow conditions can be modeled as a granular gas, namely, a gas of hard spheres dissipating part of their kinetic energy during binary collisions (inelastic hard spheres, IHS). On the other hand, given that…
In this review we discuss the recent progress in the simulation of soft active matter systems and in particular the hydrodynamics of microswimmers using the method of multiparticle collision dynamics, which solves the hydrodynamic flows…
We present simulations of the real time dynamics of a fluid in the vicinity of a critical endpoint in the phase diagram. The relevant hydrodynamic theory is known as model H, and it is expected to describe the long-distance dynamics of QCD…
Simple practical expressions are put forward, which allow to estimate thermodynamic properties of Yukawa fluids in a wide range of coupling, up to the fluid-solid phase transition. These expressions demonstrate excellent agreement with the…
We propose a novel framework for the Lyapunov analysis of an important class of hybrid systems, inspired by the theory of symbolic dynamics and earlier results on the restricted class of switched systems. This new framework allows us to…