Molecular dynamics (MD) simulation is a powerful tool to study the molecular level working mechanism of corrosion inhibitors in mitigating corrosion. In the past decades, MD simulation has emerged as an instrument to investigate the interactions at the interface between the inhibitor molecule and the metal surface. Combined with experimental measurement, theoretical examination from MD simulation delivers useful information on the adsorption ability and orientation of the molecule on the surface. It relates the microscopic characteristics to the macroscopic properties which enables researchers to develop high performance inhibitors. Although there has been vast growth in the number of studies that use molecular dynamic evaluation, there is still lack of comprehensive review specifically for corrosion inhibition of organic inhibitors on ferrous metal in acidic solution. Much uncertainty still exists on the approaches and steps in performing MD simulation for corrosion system. This paper reviews the basic principle of MD simulation along with methods, selection of parameters, expected result such as adsorption energy, binding energy and inhibitor orientation, and recent publications in corrosion inhibition studies.

The current research mainly focuses on transforming low-quality waste into value-added nanomaterials and investigating various ways of utilising them. The hydrothermal preparation of highly fluorescent N-doped carbon dots (N–CDs) was obtained from the carboxymethylcellulose (CMC) of oil palm empty fruit bunches and linear-structured polyethyleneimines (LPEI). Transmission electron microscopy (TEM) analysis showed that the obtained N–CDs had an average size of 3.4 nm. The N–CDs were monodispersed in aqueous solution and were strongly fluorescent under the irradiation of ultra-violet light. A detailed description of the morphology and shape was established using Fourier transform infrared (FTIR) spectroscopy and X-ray photoelectron spectroscopy (XPS). It was shown that LPEI were successfully tuned the fluorescence (PL) properties of CDs in both the intrinsic and surface electronic structures, and enhanced the quantum yield (QY) up to 44%. The obtained N–CDs exhibited remarkable PL stability, long lifetime and pH-dependence behaviour, with the excitation/emission maxima of 350/465.5 nm. Impressively, PL enhancement and blue-shifted emission could be seen with the dilution of the original N–CDs solution. The obtained N–CDs were further applied as fluorescent probe for the identification of Cu²⁺ in aqueous media. The mechanism could be attributed to the particularly high thermodynamic affinity of Cu²⁺ for the N-chelate groups over the surface of N–CDs and the fast metal-to-ligand binding kinetics. The linear relationship between the relative quenching rate and the concentration of Cu²⁺ were applied between 1–30 µM, with a detection limit of 0.93 µM. The fluorescent probe was successfully applied for the detection of Cu²⁺ in real water. Moreover, a solid-state film of N–CDs was prepared in the presence of poly (vinyl alcohol) (PVA) polymer and found to be stable even after 72-h of continuous irradiation to UV-lamp. In contrast to the aqueous N–CDs, the composite film showed only an excitation independent property, with enhanced PL QY of around 47%. Due to the strong and stable emission nature of N–CDs in both aqueous and solid conditions, the obtained N–CDs are ideal for reducing the overall preparation costs and applying them for various biological and environmental applications in the future.

Electrolyzed water (EW) shows great potential as a green and economical sanitation solution for the food industry. However, only limited studies have investigated the optimum electrolysis parameters and the bactericidal effect of acidic electrolyzed water (AcEW) and alkaline electrolyzed water (AlEW). Here, the Box–Behnken experimental design was used to identify the optimum parameters. The tests were conducted with different types of electrodes, electrical voltages, electrolysis times, and NaCl concentrations. There were no obvious differences observed in the physico-chemical properties of EW when different electrodes were used. However, stainless steel was chosen as it meets most of the selection criteria. The best-optimized conditions for AcEW were at 11.39 V, 0.65 wt.% NaCl, and 7.23 min, while the best-optimized conditions for AlEW were at 10.32 V, 0.6 wt.% NaCl, and 7.49 min. The performance of the optimum EW (AcEW and AlEW) compared with commercial cleaning detergents for the food industry was then evaluated. The bactericidal activity of AcEW and AlEW was examined against Escherichia coli ATCC 10536 at different temperatures (30 °C and 50 °C) for 30 s. The results show that both AcEW and AlEW have the ability to reduce the Escherichia coli to non-detectable levels (less than 2 log CFU/mL).