Coupling atomistic and continuum hydrodynamics through a mesoscopic model: application to liquid water

We have conducted a triple-scale simulation of liquid water by concurrently coupling atomistic, mesoscopic, and continuum models of the liquid. The presented triple-scale hydrodynamic solver for molecular liquids enables the insertion of large molecules into the atomistic domain through a mesoscopic region. We show that the triple-scale scheme is robust against the details of the mesoscopic model owing to the conservation of linear momentum by the adaptive resolution forces. Our multiscale approach is designed for molecular simulations of open domains with relatively large molecules, either in the grand canonical ensemble or under non-equilibrium conditions.Comment: triple-scale simulation, molecular dynamics, continuum, wate

Analysis of Algorithms for Permutations Biased by Their Number of Records

The topic of the article is the parametric study of the complexity of algorithms on arrays of pairwise distinct integers. We introduce a model that takes into account the non-uniformness of data, which we call the Ewens-like distribution of parameter $\theta$ for records on permutations: the weight $\theta^r$ of a permutation depends on its number $r$ of records. We show that this model is meaningful for the notion of presortedness, while still being mathematically tractable. Our results describe the expected value of several classical permutation statistics in this model, and give the expected running time of three algorithms: the Insertion Sort, and two variants of the Min-Max search