Molecular dynamics simulation on surface modification of a quantum scaled CuO nano-clusters to support their experimental studies

Abstract

Interest in nanoparticle modification using functional chemicals has increased rapidly, as it is allowing more freedom of physiochemical tuning of the nanoparticle’s surfaces into biomedically oriented and designated properties. However, the observation and detection of the thin molecular layers on the nanoparticle surface are very challenging under current analytical facilities. The focus of this research is to demonstrate fundamental interactions between the surface treated nanoparticles and their host liquid media using lab-based experimentation and simulation. In this research, investigation has been carried out on analyzing the surface compatibility and the diffusivity of modified CuO nanoparticles with short-chain carboxylate-terminated molecules in biofluids. Moreover, during the current Covid-19 pandemic, the Cu/CuONPs have proved effective in killing SARS-CoV1/2 and other airborne viruses. This research was conducted at the molecular level with joint consideration of experimental and simulation studies for characterization of variables. Experimental tests conducted using Fourier Transmission Infrared (FTIR) demonstrated several ranges of interest from FTIR responses, specifically, detection of three major carboxylate attachments (i.e., 1667 cm-1 -1609 cm-1, 1668 cm-1 - 1557 cm-1, etc.) were found. From simulation, similar attachment styles were observed by the LAMMPS simulation package that mimicked similar agglomerations with a predicted diffusion coefficient as recorded to be 2.28E-9m2/s. Viscosities of modified nanofluids were also compared with unmodified nanofluids for defining aggregation kinetics.