Related papers: Mode-coupling theory for reaction dynamics in liqu…
The reaction A+B --> B is studied when the reactants diffuse in phase space, i.e. their dynamics is described by the Langevin equation. The steady-state rate constants are calculated for both the target (static A and mobile B's) and…
In this work we investigate the dynamical properties of a mixture of mutually interacting spherical molecules of different masses and sizes. From an analysis of the microscopic laws governing the motion of the molecules we derive a set of…
In this article we derive the effective pairwise interactions in a Langevin type united atoms model of water. The interactions are determined from the trajectories of a detailed molecular dynamics simulation of simple point charge water. A…
The predictions of the mode-coupling theory (MCT) for the dynamical arrest scenarios in a partly pinned (PP) fluid system are reported. The corresponding dynamical phase diagram is found to be very similar to that of a related…
A multicomponent extension of our recent theory of simple fluids [ U.M.B. Marconi and S. Melchionna, Journal of Chemical Physics, 131, 014105 (2009) ] is proposed to describe miscible and immiscible liquid mixtures under inhomogeneous, non…
We present a new approach to the dynamics of interacting particles with reaction and diffusion. Starting from the underlying discrete stochastic jump process we derive a general field theory describing the dynamics of the density field,…
We present a new hybrid lattice-Boltzmann and Langevin molecular dynamics scheme for simulating the dynamics of suspensions of spherical colloidal particles. The solvent is modeled on the level of the lattice-Boltzmann method while the…
This paper establishes existence, uniqueness, and an L^1-comparison principle for weak solutions of a PDE system modeling phase transition reaction-diffusion in congested crowd motion. We consider a general reaction term and mixed…
Dynamic critical behavior in superfluid systems is considered in a presence of external stirring and advecting processes. The latter are generated by means of the Gaussian random velocity ensemble with white-noise character in time variable…
We review and discuss recent advances in the simulation of bulk critical phenomena in model fluids. In particular we emphasise the extensions to finite-size scaling theory needed to cope with the lack of symmetry between coexisting fluid…
We analyse the connections between structure and dynamics in two model glass-formers, using the mutual information between an initial configuration and the ensuing dynamics to compare the predictive value of different structural…
We give an overview of the current theory of collective modes in trapped atomic gases at finite temperatures, when the dynamics of the condensate and non-condensate must both be considered. A simple introduction is given to the quantum…
A formalism for anisotropic fluid dynamics is proposed. It is designed to describe boost-invariant systems with anisotropic pressure. Such systems are expected to be produced at the early stages of relativistic heavy-ion collisions, when…
Stochastic thermostats based on the Langevin equation, in which a system is coupled to an external heat bath, are popular methods for temperature control in molecular dynamics simulations due to their ergodicity and their ease of…
An equilibrium theory of classical fluids based on the space distribution among the particles is derived in the framework of the energy minimization method. This study is motivated by current difficulties of evaluation of optical properties…
A microscopic theory of molecular motion in classical monatomic liquids, proposed by Glass and Rice [Phy. Rev. 176, 239 (1968)], is revisited and extended to incorporate the dynamic friction in the Brownian description of the atomic…
A kinetic model is proposed for rarefied flows of molecular gas with rotational and temperature-dependent vibrational degrees of freedom. The model reduces to the Boltzmann equation for monatomic gas when the energy exchange between the…
A significant drawback of Lagrangian (particle-tracking) reactive transport models has been their inability to properly simulate interactions between solid and liquid chemical phases, such as dissolution and precipitation reactions. This…
We introduce a scheme for deriving an optimally-parametrised Langevin dynamics of few collective variables from data generated in molecular dynamics simulations. The drift and the position-dependent diffusion profiles governing the Langevin…
The main ideas, technical concepts and perspectives for a mode resolved description of the hydrodynamical regime of relativistic heavy ion collisions are discussed. A background-fluctuation splitting and a Bessel-Fourier expansion for the…