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.

Probing the high-pressure viscosity of hydrocarbon mixtures using molecular dynamics simulations.

Computational predictions of the high-pressure viscosity of hydrocarbon mixtures could help to accelerate the development of fuels and lubricants with improved performance. In this study, we use molecular dynamics simulations to study the viscosity and density of methylcyclohexane, 1-methylnaphthalene, and their binary mixtures at 323 K and pressures of up to 500 MPa. The simulation results are in excellent agreement with previous experiments available up to 100 MPa for both pure compounds (200 MPa for 1-methylnaphthalene) and the binary mixtures.