We present a lattice Boltzmann realization of Grad's extended hydrodynamic approach to nonequilibrium flows. This is achieved by using higher-order isotropic lattices coupled with a higher-order regularization procedure. The method is assessed for flow across parallel plates and three-dimensional flows in porous media, showing excellent agreement of the mass flow with analytical and numerical solutions of the Boltzmann equation across the full range of Knudsen numbers, from the hydrodynamic regime to ballistic motion.

Conformational heterogeneity is key to the function of many biomacromolecules, but only a few groups have tried to characterize it until recently. Now, thanks to the increased throughput of experimental data and the increased computational power, the problem of the characterization of protein structural variability has become more and more popular. Several groups have devoted their efforts in trying to create quantitative, reliable and accurate protocols for extracting such information from averaged data. We analyze here different approaches, discussing strengths and weaknesses of each.

We present the calculation of the gradients of the profiles to be passed to ORM MTR to define the initial guess and the assumed profiles for the interfering species.

Recent science of science research shows that scientific impact measures for journals and individual articles have quantifiable regularities across both time and discipline. However, little is known about the scientific impact distribution at the scale of an individual scientist. We analyze the aggregate production and impact using the rank-citation profile c(i)(r) of 200 distinguished professors and 100 assistant professors. For the entire range of paper rank r, we fit each c(i)(r) to a common distribution function.

A model is proposed to describe the spike-frequency adaptation observed in many neuronal systems. We assume that adaptation is mainly due to a calcium-activated potassium current, and we consider two coupled stochastic differential equations for which an analytical approach combined with simulation techniques and numerical methods allow to obtain both qualitative and quantitative results about asymptotic mean firing rate, mean calcium concentration and the firing probability density. A related algorithm, based on the Hazard Rate Method, is also devised and described.

We investigate the slip properties of water confined in graphite-like nanochannels by non-equilibrium molecular dynamics simulations, with the aim of identifying and analyze separately the influence of different physical quantities on the slip length.

We discuss the steps needed to introduce the horizontal gradients in a MTR ORM

Cooperativity effects have been proposed to explain the non-local rheology in the dynamics of soft jammed systems. Based on the analysis of the free-energy model proposed by L. Bocquet, A. Colin and A. Ajdari, Phys. Rev. Lett., 2009, 103, 036001, we show that cooperativity effects resulting from the nonlocal nature of the fluidity (inverse viscosity) are intimately related to the emergence of shear-banding configurations.

For clathrate-hydrate polymorphic structure-type (sI versus sII), geometric recognition criteria have been developed and validated. These are applied to the study of the rich interplay and development of both sI and sII motifs in a variety of hydrate-nucleation events for methane and H2S hydrate studied by direct and enhanced-sampling molecular dynamics (MD) simulations.

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