Knudsen pump inspired by Crookes radiometer with a specular wall

A rarefied gas is considered in a channel consisting of two infinite parallel plates between which an evenly spaced array of smaller plates is arranged normal to the channel direction. Each of these smaller plates is assumed to possess one ideally specularly reflective and one ideally diffusively reflective side. When the temperature of the small plates differs from the temperature of the sidewalls of the channel, these boundary conditions result in a temperature profile around the edges of each small plate which breaks the reflection symmetry along the channel direction. This in turn results in a force on each plate and a net gas flow along the channel. The situation is analysed numerically using the direct simulation Monte Carlo (DSMC) method and compared with analytical results where available. The influence of the ideally specularly reflective wall is assessed by comparing with simulations using a finite accommodation coefficient at the corresponding wall. The configuration bears some similarity with a Crookes radiometer, where a non-symmetric temperature profile at the radiometer vanes is generated by different temperatures on each side of the vane, resulting in a motion of the rotor. The described principle may find applications in pumping gas on small scales driven by temperature gradients

Dissipative particle dynamics for interacting systems

We introduce a dissipative particle dynamics scheme for the dynamics of non-ideal fluids. Given a free-energy density that determines the thermodynamics of the system, we derive consistent conservative forces. The use of these effective, density dependent forces reduces the local structure as compared to previously proposed models. This is an important feature in mesoscopic modeling, since it ensures a realistic length and time scale separation in coarse-grained models. We consider in detail the behavior of a van der Waals fluid and a binary mixture with a miscibility gap. We discuss the physical implications of having a single length scale characterizing the interaction range, in particular for the interfacial properties.Comment: 25 pages, 12 figure

Advantages and challenges in coupling an ideal gas to atomistic models in adaptive resolution simulations

In adaptive resolution simulations, molecular fluids are modeled employing different levels of resolution in different subregions of the system. When traveling from one region to the other, particles change their resolution on the fly. One of the main advantages of such approaches is the computational efficiency gained in the coarse-grained region. In this respect the best coarse-grained system to employ in the low resolution region would be the ideal gas, making intermolecular force calculations in the coarse-grained subdomain redundant. In this case, however, a smooth coupling is challenging due to the high energetic imbalance between typical liquids and a system of non-interacting particles. In the present work, we investigate this approach, using as a test case the most biologically relevant fluid, water. We demonstrate that a successful coupling of water to the ideal gas can be achieved with current adaptive resolution methods, and discuss the issues that remain to be addressed

Mesoscale Structures at Complex Fluid-Fluid Interfaces: a Novel Lattice Boltzmann / Molecular Dynamics Coupling

Complex fluid-fluid interfaces featuring mesoscale structures with adsorbed particles are key components of newly designed materials which are continuously enriching the field of soft matter. Simulation tools which are able to cope with the different scales characterizing these systems are fundamental requirements for efficient theoretical investigations. In this paper we present a novel simulation method, based on the approach of Ahlrichs and D\"unweg [Ahlrichs and D\"unweg, Int. J. Mod. Phys. C, 1998, 9, 1429], that couples the "Shan-Chen" multicomponent Lattice Boltzmann technique to off-lattice molecular dynamics to simulate efficiently complex fluid-fluid interfaces. We demonstrate how this approach can be used to study a wide class of challenging problems. Several examples are given, with an accent on bicontinuous phases formation in polyelectrolyte solutions and ferrofluid emulsions. We also show that the introduction of solvation free energies in the particle-fluid interaction unveils the hidden, multiscale nature of the particle-fluid coupling, allowing to treat symmetrically (and interchangeably) the on-lattice and off-lattice components of the system