Interaction of Nitrite Ions with Hydrated Portlandite Surfaces: Atomistic Computer Simulation Study.

The nitrite admixtures in cement and concrete are used as corrosion inhibitors for steel reinforcement and also as anti-freezing agents. The characterization of the protective properties should account for the decrease in the concentration of free NO ions in the pores of cement concretes due to their adsorption. Here we applied the classical molecular dynamics computer simulation approach to quantitatively study the molecular scale mechanisms of nitrite adsorption from NaNO aqueous solution on a portlandite surface.

HEMOPERFUSION USING THE LPS-SELECTIVE MESOPOROUS POLYMERIC ADSORBENT IN SEPTIC SHOCK: A MULTICENTER RANDOMIZED CLINICAL TRIAL.

Extracorporeal hemoperfusion (EHP) may improve the course and outcomes of patients with septic shock by targeting cytokines or bacterial endotoxins (lipopolysaccharide [LPS]). Here, we present the results of a multicenter randomized controlled trial ( clinicaltrials.gov/ct2/show/NCT04827407 ) to assess the efficiency and safety of Efferon LPS hemoperfusion cartridges engineered for multimodal targeting LPS, host-derived cytokine, and damage-associated molecule pattern molecules.

Association of NEF2L2 Rs35652124 Polymorphism with Nrf2 Induction and Genotoxic Stress Biomarkers in Autism.

Increased oxidative/genotoxic stress is known to impact the pathophysiology of ASD (autism spectrum disorder). Clinical studies, however, reported limited, heterogeneous but promising responses to treatment with antioxidant remedies. We determined whether the functional polymorphism of the Nrf2 gene, master regulator of anti-oxidant adaptive reactions to genotoxic stress, links to the genotoxic stress responses and to an in vitro effect of a NRF2 inductor in ASD children.

Two-temperature molecular dynamics simulations of crystal growth in a tungsten supercooled melt.

In this work we use the two-temperature model (TTM) coupled to molecular dynamics (MD) with sinks at the boundaries of the electronic subsystem to study crystal-growth rate in a quasi-one-dimensional tungsten crystal into a supercooled melt. The possibility of varying the extension of the electronic grid along with the sinks allows a more realistic description of the electronic thermal transport away from the system, providing a considerable heat dissipation from the crystallization front. Based on this approach, our results regarding crystal-growth rates are not affected even if the size of the system is changed.