Correlation between surface topography and slippage: a Molecular Dynamics study

Using Molecular Dynamics simulations of a polymer liquid flowing past flat and patterned surfaces, we investigate the influence of corrugation, wettability and pressure on slippage and friction at the solid-liquid interface. For one-dimensional, rectangular grooves, we observe a gradual crossover between the Wenzel state, where the liquid fills the grooves, and the Cassie state, where the corrugation supports the liquid and the grooves are filled with vapor. Using two independent flow set-ups, we characterize the near-surface flow by the slip length, $\delta$, and the position, $z_\textrm{h}$, at which viscous and frictional stresses are balanced according to Navier's partial slip boundary condition. This hydrodynamic boundary position depends on the pressure inside the channel and may be located above the corrugated surface. In the Cassie state, we observe that the edges of the corrugation contribute to the friction.Comment: 13 pages, 13 figure

Multi-Architecture Monte-Carlo (MC) Simulation of Soft Coarse-Grained Polymeric Materials: SOft coarse grained Monte-carlo Acceleration (SOMA)

Multi-component polymer systems are important for the development of new materials because of their ability to phase-separate or self-assemble into nano-structures. The Single-Chain-in-Mean-Field (SCMF) algorithm in conjunction with a soft, coarse-grained polymer model is an established technique to investigate these soft-matter systems. Here we present an im- plementation of this method: SOft coarse grained Monte-carlo Accelera- tion (SOMA). It is suitable to simulate large system sizes with up to billions of particles, yet versatile enough to study properties of different kinds of molecular architectures and interactions. We achieve efficiency of the simulations commissioning accelerators like GPUs on both workstations as well as supercomputers. The implementa- tion remains flexible and maintainable because of the implementation of the scientific programming language enhanced by OpenACC pragmas for the accelerators. We present implementation details and features of the program package, investigate the scalability of our implementation SOMA, and discuss two applications, which cover system sizes that are difficult to reach with other, common particle-based simulation methods

Directed transport of polymer drops on vibrating superhydrophobic substrates: A Molecular Dynamics study

Using Molecular Dynamics simulations of a coarse-grained polymer liquid we investigate the transport of droplets on asymmetrically structured (saw-tooth shaped), vibrating substrates. Due to a continuous supply of power by substrate vibrations and the asymmetry of its topography, the droplets are driven in a preferred direction. We study this directed motion as a function of the size of the droplets, the linear dimensions of the substrate corrugation, and the period of vibrations. Two mechanisms of driven transport are identified: (i) one that relies on the droplet's contact lines and (ii), in a range of vibration periods, the entire contact area contributes to the driving. In this latter regime, the set-up may be used in experiments for sorting droplets according to their size. Additionally, we show that the linear dimension of the substrate corrugation affects the flux inside the droplet. While on a substrate with a fine corrugation droplets mostly slide, on a more coarsely corrugated substrate the flux may exhibit an additional rotation pattern.Comment: 24 pages, 17 figures, 2 table

Grid Integration Costs of Fluctuating Renewable Energy Sources

The grid integration of intermittent Renewable Energy Sources (RES) causes costs for grid operators due to forecast uncertainty and the resulting production schedule mismatches. These so-called profile service costs are marginal cost components and can be understood as an insurance fee against RES production schedule uncertainty that the system operator incurs due to the obligation to always provide sufficient control reserve capacity for power imbalance mitigation. This paper studies the situation for the German power system and the existing German RES support schemes. The profile service costs incurred by German Transmission System Operators (TSOs) are quantified and means for cost reduction are discussed. In general, profile service costs are dependent on the RES prediction error and the specific workings of the power markets via which the prediction error is balanced. This paper shows both how the prediction error can be reduced in daily operation as well as how profile service costs can be reduced via optimization against power markets and/or active curtailment of RES generation.Comment: Accepted for SUSTECH 2014, Portland, Oregon, USA, July 201

Interface repulsion and lamellar structures in thin films of homopolymer blends due to thermal oscillations

In equilibrium the interface potential that describes the interaction between two AB interfaces in a binary blend of A and B homopolymers is attractive at all distances, resulting in coarsening of the blend morphology even in the absence of interface curvature. We demonstrate that the dissipative assembly in response to a time-periodic variation of the blend incompatibility qualitatively alters this behavior, i.e., for suitable parameters the interface potential exhibits a periodic spatial modulation and AB interfaces adopt a well-defined distance. We explore for which oscillation periods and amplitudes an interface repulsion occurs and demonstrate that we can control the preferred interface distance over a wide range by varying the oscillation period. Using particle-based simulations we explicitly demonstrate that this dissipative assembly of a homopolymer blend results in a lamellar structure with multiple planar interfaces in a thin film geometry