Chi Minh Phan

This study combined in situ experiments and molecular simulations to investigate the heating behavior of sodium chloride (NaCl) solutions, up to 1 M, irradiated by microwaves. MW-induced evaporation rate, before reaching boiling, of pure water was obtained at 2.6 × 10–4 g/(s·cm2), which was more than 10 times the water evaporation under nonheating conditions. This evaporation rate increased with rising NaCl concentrations, along with higher temperatures in the outer water layer. At a NaCl concentration of 1 M, the MW-induced evaporation rate increased by 110%, compared with pure water. Notably, the heating rates varied with both NaCl concentration and distance from the air/water surface. Within 1 mm of the surface, the heating rate of a 1 M NaCl solution increased by 90%, compared with pure water. However, the heating rate was almost independent of NaCl concentration at 5 mm from the surface. Molecular dynamics simulations were conducted on a 9 nm-thick water slab under an oscillating electric field of 1 V/nm to enable a qualitative comparison. Despite differences in field amplitude and physical scale, the simulations show a trend similar to the experimental observations, in which both heating and evaporation rates increase with NaCl concentration. In particular, the obtained evaporation rates before boiling were in the same order of magnitude. The simulation provides molecular insights into the impacts of NaCl and microwaves on water dynamics, including diffusion (prior to boiling) and water–water interactions. The combined experimental and simulation findings provide useful parameters for optimizing microwave-assisted evaporation.

This study evaluates the performance of three industry‐standard simulation tools—Aspen HYSYS (V14), Multiflash (V7.5), and OLGA (V2024.1)—by comparing predicted hydrate dissociation temperatures with experimental data obtained from a PVT sapphire cell. The analysis focuses on systems representative of typical pipeline operating conditions (80–200 bar) containing water, monoethylene glycol (MEG), and lower concentrations of sodium chloride, which are commonly encountered inhibitors in natural gas transmission systems. Differences in thermodynamic models and equations of state were examined to assess their ability to capture the combined inhibitory effects of MEG and dissolved salts. The results demonstrate that all investigated software packages overpredict hydrate dissociation temperatures in the presence of salts, indicating that the full inhibitory effect of salts is not adequately represented. For salt‐free systems, Aspen HYSYS with the glycol fluid package provided the most reliable predictions, whereas Multiflash using the Peng–Robinson equation of state yielded the closest agreement with experimental data for salt‐containing mixtures. However, even this model underestimates salt inhibition. The low salt concentration range (1–3 wt%) was found to exhibit the largest model inaccuracies. An adjustment‐factor analysis suggested that the salt inhibition is underestimated by a factor of 3–4 in commonly used software models for very low (~1 wt%) concentrations. Overall, this study provides a systematic validation and quantification of model bias under representative pipeline conditions, highlighting limitations in current thermodynamic formulations and identifying software configurations that offer improved hydrate prediction accuracy for inhibited systems.

The development of advanced anode materials is critical for improving the efficiency and durability of alkali-ion batteries. In this study, large-scale molecular dynamics simulations are employed to investigate the transport properties of A₂M₆O₁₃ (A = Li, Na; M = Ti, Zr) compounds in mono-, bi-crystalline and composite forms. Grain boundaries exert a decisive influence on ion migration in enhancing Na⁺ mobility in bi-Na₂Zr₆O₁₃ but slightly restrict transport in bi-Na₂Ti₆O₁₃. Composite architectures integrating both Li- and Na-based phases (Li₂Zr₆O₁₃@Na₂Ti₆O₁₃, LZNTO; Li₂Ti₆O₁₃@Na₂Zr₆O₁₃, LTNZO) exhibit superior conductivity compared to Na-only counterparts, underscoring the higher intrinsic mobility of Li⁺ ions. Population-weighted mean square displacement analysis confirms that effective diffusivity and conductivity in dual-cation composites are mathematically equivalent to the sum of species-resolved contributions, thereby capturing simultaneous transport effects. Of the studied systems, Na₂Ti₆O₁₃ demonstrates excellent Na⁺ transport with the lowest activation energy, while Li-containing composites achieve moderate conductivity through synergistic Li⁺/Na⁺ migration. These findings provide evidence of synchronized transport in dual-cation titanate/zirconate composites, establishing LZNTO and LTNZO as promising anode candidates for next generation Li–Na dual-cation battery systems.

The imidazole­[1,5-a]­pyridine derivatives were recently synthesized and showed remarkable bioactivity against three cancer cell lines, but an understanding of their activities is still missing. To prompt a detailed investigation into their molecular binding mechanisms, we carried out a comprehensive computational workflow for structure-based drug design. The protocol encompasses (i) ligand polarization using quantum chemical calculations, (ii) docking algorithms to generate initial protein–ligand conformations, (iii) molecular dynamics simulations to evaluate ligand diffusion within the protein pocket, and (iv) binding free energy calculations through the umbrella sampling molecular dynamics method. The inherent flexibility of the epidermal growth factor receptor (EGFR) kinase protein in an aqueous environment challenges the stability of ligand–protein associations. Of the 15 imidazole-pyridine compounds considered, after completing a total simulation time of 1.1 μs, only three compounds have been found to possess strong interactions with critical residues in the allosteric pocket of the EGFR inactive conformation in which the electrostatic potential energies play an important role. Notably, the compound named 3h389 carries out an exceptionally large binding free energy, outperforming the well-known allosteric inhibitor EAI045 considered a reference. More interestingly, the EGFR conformational changes under both 3h389 and EAI045 binding are similar. These results promote the imidazole­[1,5-a] compound denoted as 3h389 to be a highly strong candidate for a preclinical evaluation in cancer therapy. If such an evaluation can be performed, it underlines the utility of our computational pipeline for drug discovery efforts.

The microphysics of carbonate ions near the air/water surface plays an important role in CO₂ absorption into water bodies. The sea-air flux model ignores surface hydration, which is different from bulk chemical reactions. This study aims to address the challenge by examining the interfacial electrostatic properties of Na₂CO₃ and NaHCO₃ solutions through experimental measurements of surface potential and molecular simulations. The results indicated that both ionic pairs generated similar surface capacitance, at 17.71 and 18.15 μF/cm² for Na₂CO₃ and NaHCO₃, respectively. The capacitances were much lower than those of sodium halides due to strong H-bonds between carbonates and the water surface molecules. These findings explain the role of interfacial electrostatic properties in determining CO₂ interaction with air-water interfaces. The determined surface potential can also help to predict the adsorption of other ions. The results can be used to model CO₂ transportation within the Earth's water bodies and atmospheric aerosols.

Green hydrogen uses renewable energy to power electrolysis and dissociate water into hydrogen and oxygen, making it an environmentally sustainable alternative to grey and black hydrogen, which both require fossil fuels (using natural gas and coal, respectively). However, for green hydrogen to become an economically viable and commercial option, its production cost must target at or below A$2/kgH ₂ , a threshold that has not been achieved at either pilot or industrial scales. This techno‐economical study analyses a novel combination for green hydrogen generation: a solid‐oxide electrolyser powered by a supercritical geothermal power plant to examine the feasibility of the proposed combination and its potential to contribute to Australia’s future energy mix. With predicted cost reductions resulting from the development of ultra‐deep drilling technologies, modelling shows that the levelised cost of hydrogen production was A$3.44/kgH ₂ , supporting future development in using supercritical geothermal energy to power solid oxide electrolysers. With these anticipated technology developments in ultra‐deep drilling, this combination offers a potential way to reduce greenhouse gases and address future energy demands.

This paper presents a comprehensive computational investigation of the orthorhombic P 2 ₁ 2 ₁ 2 ₁ phase of NaAlBr ₄ as a halide-based solid-state electrolyte for sodium-ion batteries.

In this study, the microwave heating efficiency of a water body is investigated with different shape factors. In particular, the same water volume was deposited in cylindrical containers with different diameters. Here, “shape factor” refers to the ratio between the surface fluid layer, which strongly absorbs microwave energy, and the inner layer, which is heated largely via conduction. For a liquid in a cylindrical container, the shape factor is characterised as the ratio between the depth and diameter of the air/water surface area. The heating efficiency is characterised by relating the energy absorbed in the outer fluid layer with the energy gained in the bulk and monitoring the temperature in the fluid bulk at the point that the outer layer commences boiling. A correlation equation for the uniformity of the sample heating (with stirring) provided a simple link between the physical factors and microwave (MW) parameters. It was found that a depth/diameter ratio approaching 1:1 provided the most uniform heating. The correlations between the fitting parameters and physical conditions provide a simple yet effective method to characterise the thermal homogeneity of microwave heating that can assist with practical parameterisation of the design of microwave reactors.

Access to clean and safe drinking water remains a critical challenge in various developing countries, where water sources are frequently contaminated with pathogenic microorganisms and chemical pollutants such as coliform bacteria, arsenic, and fluoride. These contaminants contribute significantly to the spread of waterborne diseases and related health conditions. This review presents a comparative analysis of household and community-scale water filtration methods, focusing on their applicability, efficiency, and sustainability in low-resource settings. Particular attention is given to sand filters, bio-sand filters, riverbank filtration systems, and various homemade filtration solutions. Emerging low-cost technologies, such as filters composed of plant biomass, zeolite-based media, and silver-impregnated porous clay pots, are examined for their potential to improve water quality with high affordability and sustainability. Further, the article evaluates these methods based on key criteria, including technical feasibility, contaminant removal efficiency, environmental impact, and ease of implementation. The novelty of this review lies in its integrated approach to offer a critical perspective on both conventional and alternative filtration systems within the specific socio-economic and environmental contexts of developing regions. This work contributes valuable insights toward the development of effective, scalable, and community-appropriate water treatment technologies by highlighting both their limitations and opportunities for innovation.