Multivariate optimization of field-flow fractionation of nanoscale synthetic amorphous silica in processed foods supported by computational modelling

Abstract

Synthetic amorphous silica (SiO2) is a highly attractive biomaterial that has been widely used in the food industry to improve the flow properties of powdered ingredients. However, the interactions of...

Measurement of TiO2 Nanoscale Ingredients in Sunscreens by Multidetector AF4, TEM, and spICP-MS Supported by Computational Modeling

“…Dissolved Ti standard concentrations of 1, 2, and 5 μg/L were used for particle size calibration. Instrumental conditions were optimized for maximum sensitivity of Ti (ISO/TS 19590).…”

“…Monte Carlo (MC) adsorption studies were applied to search for the lowest energy conformations of the adsorbates on the surface of selected substrates as the temperature is gradually decreased as reported in our previous study. 48 The Adsorption Locator (AL) module in the MS software was used to obtain the best adsorption site for the PEG adsorbate onto the TiO 2 surface sites, and for comparative purposes, water molecules were used as a reference adsorbate in a separate simulation. Additionally, different ratios of the number of PEG to water molecules were simultaneously adsorbed onto the TiO 2 surface.…”

Smart electrochemical immunosensing of aflatoxin B1 based on a palladium nanoparticle-boron nitride-coated carbon felt electrode for the wine industry

“…Monte Carlo simulations of the adsorbate-substrate configurational space at progressively decreasing temperatures, following a simulated annealing protocol, were performed to identify adsorption configurations. The identified adsorbate-substrate configurations were ranked using our previously described protocol [59,60], and the lowest adsorption energy conformers were optimized with the Forcite module to obtain a stable conformation.…”