Related papers: Coupling a nano-particle with isothermal fluctuati…
Many complex fluids can be described by continuum hydrodynamic field equations, to which noise must be added in order to capture thermal fluctuations. In almost all cases, the resulting coarse-grained stochastic partial differential…
Applying an excess entropy scaling formalism to the coarse-grained (CG) dynamics of liquids, we discovered that missing rotational motions during the CG process are responsible for artificially accelerated CG dynamics. In the context of the…
An expression for the stress tensor near an external boundary of a discrete mechanical system is derived explicitly in terms of the constituents' degrees of freedom and interaction forces. Starting point is the exact and general coarse…
We develop a coarse-grained particle-based model to simulate membranes with nematic liquid-crystal order. The coarse-grained particles form vesicles which, at low temperature, have orientational order in the local tangent plane. As 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.…
A coarse-grained model is developed to allow large-scale molecular dynamics (MD) simulations of a branched polyetherimide derived from two backbone monomers [4,4'-bisphenol A dianhydride (BPADA) and m-phenylenediamine (MPD)], a chain…
Folding and aggregation of proteins, the interaction between proteins and membranes, as well as the adsorption of organic soft matter to inorganic solid substrates belong to the most interesting challenges in understanding structure and…
An approach based on a lattice version of the Boltzmann kinetic equation for describing multi-phase flows in nano- and micro-corrugated devices is proposed. We specialize it to describe the wetting/dewetting transition of fluids in presence…
We study a model of rolling particles subject to stochastic fluctuations, which may be relevant in systems of nano- or micro-scale particles where rolling is an approximation for strong static friction. We consider the simplest possible…
Monodisperse granular flows often develop regions with hexagonal close packing of particles. We investigate this effect in a system of inelastic hard spheres driven from below by a "thermal" plate. Molecular dynamics simulations show, in a…
In the present paper we give a brief summary of some recent theoretical advances in the treatment of inhomogeneous fluids and methods which have applications in the study of dynamical properties of liquids in situations of extreme…
This paper deals with the condensation of liquid droplets on hydrophobic and hydrophilic surfaces. A stochastic mesoscale model based on the theory of fluctuating hydrodynamics and the thermodynamics of a diffuse interface approach shows…
The optimization of the conversion of thermal energy into work and the minimization of dissipation for nano- and mesoscopic systems is a complex challenge because of the important role fluctuations play on the dynamics of small systems. We…
Multi-particle collision dynamics is an appealing numerical technique aiming at simulating fluids at the mesoscopic scale. It considers molecular details in a coarse-grained fashion and reproduces hydrodynamic phenomena. Here, the…
We describe in detail how to implement a coarse-grained hybrid Molecular Dynamics and Stochastic Rotation Dynamics simulation technique that captures the combined effects of Brownian and hydrodynamic forces in colloidal suspensions. The…
We present a finite element approach for diffusion problems with thermal fluctuations based on a fluctuating hydrodynamics model. The governing transport equations are stochastic partial differential equations with a fluctuating forcing…
By applying a hybrid Molecular dynamics and mesoscopic simulation technique, we study the classic convection-diffusion problem of Taylor dispersion for colloidal discs in confined flow. We carefully consider the time and length-scales of…
The formulation of a fluctuating hydrodynamic theory for interacting particles is a crucial step in the theoretical description of liquids. The microscopic mappings proposed decades ago by Dean and Kawasaki have played a central role in the…
Quantum nanosystems such as graphene nanoribbons or superconducting nanoparticles are studied via a multiscale approach. Long space-time dynamics is derived using a perturbation expansion in the ratio of the nearest-neighbor distance to a…
A generalized understanding of protein dynamics is an unsolved scientific problem, the solution of which is critical to the interpretation of the structure-function relationships that govern essential biological processes. Here, we approach…