New Insights into the Formation of Aggregates of Bidisperse Nano- and Microplastics in Water Based on the Analysis of Microscopy and Molecular Simulation.

Microplastics (MPs) and nanoplastics (NPs) in water pose a global threat to human health and the environment. To develop efficient removal strategies, it is crucial to understand how these particles behave as they aggregate. However, our knowledge of the process of aggregate formation from primary particles of different sizes is limited.

Experiments and Molecular Simulations to Study the Effect of Surface-Active Compounds in Mixtures of Model Oils on CO Corrosion during Intermittent Oil-Water Wetting.

Intermittent oil-water wetting can have a significant effect on the internal corrosion of steel pipelines. This paper presents a combined experimental and molecular modeling study of several influential factors on the surface properties and corrosion behavior of mild steel in CO environments. The influence of different model oils (LVT-200 and Aromatic-200) and select surface-active compounds (myristic acid, cyclohexane butyric acid, and oleic acid) on the corrosion behavior of carbon steel during intermittent oil-water wetting was determined by measuring the corrosion rate after intermittent wetting cycles.

Facet Selectivity of Cetyltrimethyl Ammonium Bromide Surfactants on Gold Nanoparticles Studied Using Molecular Simulations.

We have studied facet selectivity of cetyltrimethyl ammonium bromide (CTAB) surfactants of varying alkyl tail lengths (CTAB and CTAB) during their adsorption on a spherical gold metal nanoparticle (MNP) using umbrella sampling and well-tempered metadynamics techniques in molecular simulations. We show that the surfactants strongly adsorb with their alkyl tails wrapped around the MNP. The adsorption morphologies are dictated by the strong preference of the polar head group of the surfactants to adsorb on to the atoms that lie between the facets of the MNP, that is, in the vicinity of low-coordinated gold atoms.