Influence of Temperature-Guided SAM Growth on Wetting and Its Mass Transfer Models.

The formation and growth of self-assembled monolayers (SAMs) composed of amphiphiles have garnered significant attention due to their diverse technical applications. This article reports the findings of molecular dynamics simulations aimed at elucidating the intricate relationship between the wetting behavior of amphiphiles, specifically -alkanols, and the growth of their SAMs on a mica surface under varying temperature conditions. The investigation quantifies the structural characteristics of the formed SAMs, including density profiles, in-plane radial distribution functions, order parameters, and end-to-end length distributions of -alkanol molecules within the SAM.

Evolution, Stability, and Applicability of Surfactant Aggregates in Targeted Delivery.

Self-assembly/self-aggregation of surfactant molecules in bulk and the vicinity of a surface has been a topic of interest for decades because of its utilization in numerous modern technical applications. In this article, the results of molecular dynamics simulations are reported to investigate the self-aggregation of sodium dodecyl sulfate (SDS) at an interface of mica and water. SDS molecules starting from lower to higher surface concentrations tend to create distinct aggregated structures in the vicinity of a mica surface.

Janus Gold Nanoparticles from Nanodroplets of Alkyl Thiols: A Molecular Dynamics Study.

Janus particles provide an asymmetry in structure, which can impart diverse functionalities leading to immense importance in various applications, ranging from targeted delivery to interfacial phenomena, including catalysis, electronics, and optics. In this work, we present results of a molecular dynamics study of the growth mechanism of coating on gold nanoparticles (AuNPs) from droplets of n-alkyl thiols with different chain lengths (C5 and C11) and terminal groups (CH and COOH). The effect of chain lengths and functional groups on the formation of a monolayer of alkyl thiols on AuNPs is investigated.

Striped gold nanoparticles: New insights from molecular dynamics simulations.

Recent simulations have improved our knowledge of the molecular-level structure and hydration properties of mixed self-assembled monolayers (SAMs) with equal and unequal alkyl thiols at three different arrangements, namely, random, patchy, and Janus. In our previous work [V. Vasumathi et al.

Molecular dynamics study of wetting behavior of grafted thermo-responsive PNIPAAm brushes.

In this work, the effect of temperature on the contact angle of a water droplet on grafted thermo-responsive poly-(N-isopropylacrylamide) (PNIPAAm) polymer brushes is studied using all-atom molecular dynamics simulations in the temperature range of 270-330 K. A shift from 55° to 65° in contact angle values is observed as the temperature increases from 300 K to 310 K, which is in line with the experimental reports. The behavior of a water droplet on PNIPAAm brushes is analyzed using hydrogen bond analysis, water diffusion, radial distribution functions, the potential of mean force, excess entropy and the second virial coefficient (B2).