Extraction of Mechanical Parameters via Molecular Dynamics Simulation: Application to Polyimides.

Polyimides feature a vast number of industrial applications due to their high thermal stability and insulation properties. These polymers exhibit an exceptional combination of thermal stability and mechanical toughness, which allows the semiconductor industry to use them as a mechanical stress buffer. Here, we perform all-atom molecular dynamics (MD) simulations for such materials to assess their predictive capability with respect to their mechanical properties.

Drug-like Inhibitors of DC-SIGN Based on a Quinolone Scaffold.

DC-SIGN (dendritic cell-specific intercellular adhesion molecule-3-grabbing non-integrin) is a pattern recognition receptor expressed on immune cells and involved in the recognition of carbohydrate signatures present on various pathogens, including HIV, Ebola, and SARS-CoV-2. Therefore, developing inhibitors blocking the carbohydrate-binding site of DC-SIGN could generate a valuable tool to investigate the role of this receptor in several infectious diseases. Herein, we performed a fragment-based ligand design using 4-quinolone as a scaffold.

Capability of the TFM Approach to Predict Fluidization of Cohesive Powders.

The fluidization behavior of cohesive particles was investigated using an Euler-Euler approach. To do so, a two-fluid model (TFM) platform was developed to account for the cohesivity of particles. Specifically, the kinetic theory of granular flow (KTGF) was modified based on the solid rheology developed by Gu et al.

Particle-Scale Modeling to Understand Liquid Distribution in Twin-Screw Wet Granulation.

Experimental characterization of solid-liquid mixing for a high shear wet granulation process in a twin-screw granulator (TSG) is very challenging. This is due to the opacity of the multiphase system and high-speed processing. In this study, discrete element method (DEM) based simulations are performed for a short quasi-two-dimensional simulation domain, incorporating models for liquid bridge formation, rupture, and the effect of the bridges on inter-particular forces.

Photopatternable and Rewritable Epoxy-Anhydride Vitrimers.

The present work highlights a new approach to write, erase, and rewrite micropatterns into the same region of covalent adaptable polymer networks. Thermal curing of an epoxy-terminated o-nitrobenzyl ester (o-NBE) derivative with hexahydrophthalic anhydride in the presence of 1,5,7-triazabicyclo[4.4.