Simulation of Temperature Extremes Over West Africa With MPAS

A large ensemble of 51 simulations with the Model for Prediction Across Scales (MPAS) has been applied to assess its ability to reproduce extreme temperatures and heat waves in the area of West Africa. With its global approach the model avoids transition errors influencing the performance of limited area climate models. The MPAS simulations were driven with sea surface temperature (SST) and sea ice extent as the only boundary condition. The results reveal moderate cold biases in the range from −0.6° to −0.9°C for the daily mean temperature and −1.2° to −2.0°C for the area mean of the daily maximum temperature. The bias in the number of tropical nights ranges from +3 to −10 days. An underestimation by up to 50% is also present regarding the number of summer days. The heat wave duration index is underestimated regionally by 10%–60%. MPAS simulations are generally closer to the reanalysis results than they are to the observational reference. The results from long term runs and from short term runs with selected SST years are similar. Shortcomings in the reproduction of the temperature and precipitation indices found in the present investigation indicate that the global MPAS approach does provide a fidelity similar to that of the regional climate models

Simulation of temperature extremes over West Africa with MPAS

A large ensemble of 51 simulations with the Model for Prediction Across Scales (MPAS) has been applied to assess its ability to reproduce extreme temperatures and heat waves in the area of West Africa. With its global approach the model avoids transition errors influencing the performance of limited area climate models. The MPAS simulations were driven with sea surface temperature (SST) and sea ice extent as the only boundary condition. The results reveal moderate cold biases in the range from −0.6° to −0.9°C for the daily mean temperature and −1.2° to −2.0°C for the area mean of the daily maximum temperature. The bias in the number of tropical nights ranges from +3 to −10 days. An underestimation by up to 50% is also present regarding the number of summer days. The heat wave duration index is underestimated regionally by 10%–60%. MPAS simulations are generally closer to the reanalysis results than they are to the observational reference. The results from long term runs and from short term runs with selected SST years are similar. Shortcomings in the reproduction of the temperature and precipitation indices found in the present investigation indicate that the global MPAS approach does provide a fidelity similar to that of the regional climate models

Mesoscopic simulations of the counterion-induced electroosmotic flow - a comparative study

We present mesoscopic simulations of the counterion-induced electroosmotic flow in different electrostatic coupling regimes. Two simulation methods are compared, Dissipative Particle Dynamics (DPD) and coupled Lattice-Boltzmann/Molecular Dynamics (LB/MD). A general mapping scheme to match DPD to LB/MD is developed. For the weak-coupling regime, analytic expressions for the flow profiles in the presence of partial-slip as well as no-slip boundary conditions are derived from the Poisson-Boltzmann and Stokes equations, which are in good agreement with the numerical results. The influence of electrofriction and partial slip on the flow profiles is discussed.Comment: 10 pages, 8 figures, 3 tables, additional references and minor changes in the tex

A Dissipative-Particle-Dynamics Model for Simulating Dynamics of Charged Colloid

A mesoscopic colloid model is developed in which a spherical colloid is represented by many interacting sites on its surface. The hydrodynamic interactions with thermal fluctuations are taken accounts in full using Dissipative Particle Dynamics, and the electrostatic interactions are simulated using Particle-Particle-Particle Mesh method. This new model is applied to investigate the electrophoretic mobility of a charged colloid under an external electric field, and the influence of salt concentration and colloid charge are systematically studied. The simulation results show good agreement with predictions from the electrokinetic theory.Comment: 17 pages, 8 figures, submitted to the proceedings of High Performance Computing in Science & Engineering '1

Atomistic simulation of PDADMAC/PSS oligoelectrolyte multilayers: Overall comparison of tri- And tetra-layer systems

By employing large-scale molecular dynamics simulations of atomistically resolved oligoelectrolytes in aqueous solutions, we study in detail the first four layer-by-layer deposition cycles of an oligoelectrolyte multilayer made of poly(diallyl dimethyl ammonium chloride)/poly(styrene sulfonate sodium salt) (PDADMAC/PSS). The multilayers are grown on a silica substrate in 0.1 M NaCl electrolyte solutions and the swollen structures are then subsequently exposed to varying added salt concentration. We investigated the microscopic properties of the films, analyzing in detail the differences between three- and four-layer systems. Our simulations provide insights into the early stages of growth of a multilayer, which are particularly challenging for experimental observations. We found rather strong complexation of the oligoelectrolytes, with fuzzy layering of the film structure. The main charge compensation mechanism is for all cases intrinsic, whereas extrinsic compensation is relatively enhanced for the layer of the last deposition cycle. In addition, we quantified other fundamental observables of these systems, such as the film thickness, water uptake, and overcharge fractions for each deposition layer. This journal is © The Royal Society of Chemistry

Local Difference Measures between Complex Networks for Dynamical System Model Evaluation

Acknowledgments We thank Reik V. Donner for inspiring suggestions that initialized the work presented herein. Jan H. Feldhoff is credited for providing us with the STARS simulation data and for his contributions to fruitful discussions. Comments by the anonymous reviewers are gratefully acknowledged as they led to substantial improvements of the manuscript.Peer reviewedPublisher PD

Coarse-grained simulations of polyelectrolyte complexes: MARTINI models for poly(styrene sulfonate) and poly(diallyldimethylammonium)

We present simulations of aqueous polyelectrolyte complexes with new MARTINI models for the charged polymers poly(styrene sulfonate) and poly(diallyldimethylammonium). Our coarse-grained polyelectrolyte models allow us to study large length and long time scales with regard to chemical details and thermodynamic properties. The results are compared to the outcomes of previous atomistic molecular dynamics simulations and verify that electrostaticproperties are reproduced by our MARTINI coarse-grained approach with reasonable accuracy. Structural similarity between the atomistic and the coarse-grained results is indicated by a comparison between the pair radial distribution functions and the cumulative number of surrounding particles. Our coarse-grained models are able to quantitatively reproduce previous findings like the correct charge compensation mechanism and a reduced dielectric constant of water. These results can be interpreted as the underlying reason for the stability of polyelectrolyte multilayers and complexes and validate the robustness of the proposed models