Approach to iron corrosion via the numerical simulation of a galvanic cell

A mathematical model of the galvanic iron corrosion is, here, presented. The iron(III)-hydroxide formation is considered together with the redox reaction. The PDE system, assembled on the basis of the fundamental holding electro-chemistry laws, is numerically solved by a locally refined FD method. For verification purpose we have assembled an experimental galvanic cell; in the present work, we report two tests cases, with acidic and neutral electrolitical solution, where the computed electric potential compares well with the measured experimental one

ADViSELipidomics: a workflow for analyzing lipidomics data

Summary: ADViSELipidomics is a novel Shiny app for preprocessing, analyzing and visualizing lipidomics data. It handles the outputs from LipidSearch and LIQUID for lipid identification and quantification and the data from the Metabolomics Workbench. ADViSELipidomics extracts information by parsing lipid species (using LIPID MAPS classification) and, together with information available on the samples, performs several exploratory and statistical analyses.

A Stk4 -Foxp3-p65 transcriptional complex promotes Treg cell activation and homeostasis.

The molecular programs involved in regulatory T (Treg) cell activation and homeostasis remain incompletely understood. Here, we show that T cell receptor (TCR) signaling in Treg cells induces the nuclear translocation of serine/threonine kinase 4 (Stk4), leading to the formation of an Stk4-NF-?B p65-Foxp3 complex that regulates Foxp3- and p65-dependent transcriptional programs. This complex was stabilized by Stk4-dependent phosphorylation of Foxp3 on serine-418.

Shear dynamics of an inverted nematic emulsion

Here we study theoretically the dynamics of a 2D and a 3D isotropic droplet in a nematic liquid crystal under a shear flow. We find a large repertoire of possible nonequilibrium steady states as a function of the shear rate and of the anchoring of the nematic director field at the droplet surface. We first discuss homeotropic anchoring. For weak anchoring, we recover the typical behaviour of a sheared isotropic droplet in a binary fluid, which rotates, stretches and can be broken by the applied flow.

DruSiLa: an integrated, in-silico disease similarity-based approach for drug repurposing

The importance of faster drug development has never been more evident than in present time when the whole world is struggling to cope up with the COVID-19 pandemic. At times when timely development of effective drugs and treatment plans could potentially save millions of lives, drug repurposing is one area of medicine that has garnered much of research interest. Apart from experimental drug repurposing studies that happen within wet labs, lot many new quantitative methods have been proposed in the literature.

Wall accumulation of bacteria with different motility patterns

We systematically investigate the role of different swimming patterns on the concentration distribution of bacterial suspensions confined between two flat walls, by considering wild-type motility Escherichia coli and Pseudomonas aeruginosa, which perform Run and Tumble and Run and Reverse patterns, respectively. The experiments count motile bacteria at different distances from the bottom wall. In agreement with previous studies, an accumulation of motile bacteria close to the walls is observed. Different wall separations, ranging from 100 to 250?m, are tested.

Switching dynamics in cholesteric liquid crystal emulsions

In this work we numerically study the switching dynamics of a 2D cholesteric emulsion droplet immersed in an isotropic fluid under an electric field, which is either uniform or rotating with constant speed. The overall dynamics depend strongly on the magnitude and on the direction (with respect to the cholesteric axis) of the applied field, on the anchoring of the director at the droplet surface and on the elasticity.

Machine learning assisted droplet trajectories extraction in dense emulsions

This work analyzes trajectories obtained by YOLO and DeepSORT algorithms of dense emulsion systems simulated via lattice Boltzmann methods. The results indicate that the individual droplet's moving direction is influenced more by the droplets immediately behind it than the droplets in front of it. The analysis also provide hints on constraints of a dynamical model of droplets for the dense emulsion in narrow channels.

Active semiflexible polymer under shear flow

The dynamic behavior of a self-propelled semiflexible filament of length L is con- sidered under the action of a linear shear flow. The system is studied by using Brownian multi-particle collision dynamics. The system can be characterized in terms of the persistence length Lp of the chain, of the Peclet number, and of the Weissenberg number. The quantity Lp/L measures the bending rigidity of the polymer, the Peclet number Pe is the ratio of active force times L to thermal energy, and the Weissenberg number Wi characterizes the flow strength over thermal effects.

Simulating Polymerization by Boltzmann Inversion Force Field Approach and Dynamical Nonequilibrium Reactive Molecular Dynamics

The radical polymerization process of acrylate compounds is, nowadays, numerically investigated using classical force fields and reactive molecular dynamics, with the aim to probe the gel-point transition as a function of the initial radical concentration. In the present paper, the gel-point transition of the 1,6-hexanediol dimethacrylate (HDDMA) is investigated by a coarser force field which grants a reduction in the computational costs, thereby allowing the simulation of larger system sizes and smaller radical concentrations.