Abstract 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.

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 demand for high-capacity anode materials beyond conventional graphite has intensified research into alternative candidates for next-generation lithium-ion and sodium-ion batteries. Germanium phosphides emerge as promising materials, combining germanium's high theoretical capacity with phosphorus's structural versatility and potential for improved cycling stability. We employ first-principles density functional theory calculations to systematically investigate the mechanical, electronic, and thermodynamic properties of three GeP polymorphs (monoclinic, tetragonal, cubic) and rhombohedral [Formula: see text] as potential anode materials. Our comprehensive analysis reveals that polymorphism critically influences anode performance through distinct mechanical and electronic characteristics. GeP-cubic exhibits mechanical instability, rendering it unsuitable for practical applications. GeP-tetragonal shows the highest stiffness (bulk modulus 79.4 GPa, Young's modulus 170.7 GPa) but pronounced brittleness (Pugh's ratio K/G = 1.06), potentially limiting cycling durability. GeP-monoclinic offers greater mechanical compliance (bulk modulus 32.1 GPa) but suffers from extreme elastic anisotropy (universal anisotropy index A[Formula: see text] = 7.90), which may lead to non-uniform stress distribution and structural degradation during cycling. In contrast, [Formula: see text] demonstrates an optimal balance of properties with intermediate mechanical stiffness (bulk modulus 61.0 GPa, Young's modulus 121.6 GPa), low elastic anisotropy (A[Formula: see text] = 0.77). Electronic structure calculations reveal metallic conductivity for GeP-tetragonal, GeP-cubic, and [Formula: see text], ensuring efficient charge transport during battery operation. These findings establish [Formula: see text] as the most promising candidate among the studied materials, offering balanced mechanical resilience, thermal robustness, and isotropic properties essential for stable long-term cycling performance in practical battery applications.

The demand for high-capacity anode materials beyond conventional graphite has intensified research into alternative candidates for next-generation lithium-ion and sodium-ion batteries. Germanium phosphides emerge as promising materials, combining germanium’s high theoretical capacity with phosphorus’s structural versatility and potential for improved cycling stability. We employ first-principles density functional theory calculations to systematically investigate the mechanical, electronic, and thermodynamic properties of three GeP polymorphs (monoclinic, tetragonal, cubic) and rhombohedral GeP_3 as potential anode materials. Our comprehensive analysis reveals that polymorphism critically influences anode performance through distinct mechanical and electronic characteristics. GeP-cubic exhibits mechanical instability, rendering it unsuitable for practical applications. GeP-tetragonal shows the highest stiffness (bulk modulus 79.4 GPa, Young’s modulus 170.7 GPa) but pronounced brittleness (Pugh’s ratio K/G = 1.06), potentially limiting cycling durability. GeP-monoclinic offers greater mechanical compliance (bulk modulus 32.1 GPa) but suffers from extreme elastic anisotropy (universal anisotropy index A _U = 7.90), which may lead to non-uniform stress distribution and structural degradation during cycling. In contrast, GeP_3 demonstrates an optimal balance of properties with intermediate mechanical stiffness (bulk modulus 61.0 GPa, Young’s modulus 121.6 GPa), low elastic anisotropy (A _U = 0.77). Electronic structure calculations reveal metallic conductivity for GeP-tetragonal, GeP-cubic, and GeP_3 , ensuring efficient charge transport during battery operation. These findings establish GeP_3 as the most promising candidate among the studied materials, offering balanced mechanical resilience, thermal robustness, and isotropic properties essential for stable long-term cycling performance in practical battery applications.

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 (similar to 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.

This paper presents a comprehensive computational investigation of the orthorhombic P212121 phase of NaAlBr4 as a halide-based solid-state electrolyte for sodium-ion batteries. Symmetry lowering from the conventional Pnma phase generates one-dimensional Na+ conduction ribbons along the b-axis, enabling highly directional transport. Thermodynamic stability, confirmed through computed decomposition energies, global instability index values, and convex-hull analysis, demonstrates its strong bonding, resistance to elemental breakdown and intrinsic synthesizability. Mechanical analysis reveals moderate elastic anisotropy and high compressibility, supporting interface compatibility. Electronic structure calculations show a wide band gap (4.3-4.7 eV) which corresponds to an electrochemical stability window of 0-4.5 V, ensuring an insulating behaviour and a compatibility with Na metal anodes and high-voltage cathodes. Defect energetics identify NaBr Schottky and Na+ Frenkel defects as the most favourable intrinsic configurations, while Li+ substitution and divalent doping with Zn2+ and Mg2+ at Na+ sites further promote vacancy formation. Transport analysis, evaluated by bond valence computations, yields exceptionally low migration barriers (similar to 0.10 eV) and room-temperature conductivities of up to 0.11 S cm-1. Although the orthorhombic P212121 phase of NaAlBr4 has not been observed experimentally yet, these results predict the P212121 phase of NaAlBr4 as a symmetry-enabled, defect-tunable halide electrolyte, advancing design strategies for next-generation sodium-ion batteries.

This study quantifies the impact of electrolytes on the emulsifier’s diffusivity within an intermediate layer at a liquid-liquid interface during the spontaneous emulsification process. In this new technique, the mass transfer coefficient of the non-ionic amphiphilic molecules through the layer was investigated experimentally using a single oil droplet monitored photographically. The flux of the spontaneous emulsification process of hexadecane was measured with the presence of an emulsifier, Triton X-100, dissolved in either the aqueous or oil phase. The obtained data was employed to quantify the influence of electrolytes (NaCl, KCl, CaCl2 and MgCl2) on the diffusivity of surfactant molecules within the intermediate layer. The result shows that the diffusivity of the surfactant is proportional to the electrolyte concentration due to the increased packing of diffusing molecules. The influences of electrolytes on the diffusivity follow the order of NaCl > MgCl2 > KCl > CaCl2. Quantifying the mass transfer coefficient of surfactant molecules through the intermediate layer provides a mathematical framework to predict the overall emulsification kinetics. The modelling framework can be expanded to different emulsification systems which are controlled by the interaction between electrolytes and non-ionic surfactants.

This study aims to develop a predictive model for the synergistic effect of non-ionic surfactants and electrolytes on spontaneous emulsification. Emulsifying oil was experimentally observed in the presence of surfactants, with different PEG (polyethylene glycol) lengths, and NaCl. The emulsification rate was found to be inversely proportional to the PEG number and electrolyte concentration. The strength of the attachment between PEG and water molecules is influenced by adsorbing ions on the micelles, which in turn affects the kinetics of the emulsification process. A mathematical model was developed to quantify the cloud point, droplet size, emulsification flux and relaxation mixing time. Under the experimental conditions, the flux was reduced similar to 400 times as the PEG increased from 8 to 40 units. The model equations successfully explain the effect of electrolyte concentration and the surfactant's hydrophilicity on the dynamic of the emulsification phenomenon. The influence of NaCl was more significant for the surfactants with shorter PEG. For a surfactant with 8 PEGs, NaCl reduced the emulsification rate by 50 %. The outcomes provide a robust and effective dynamic model that can predict spontaneous emulsification behaviour with implications for oil solubilisation in the oil recovery processes.

This study combined simulation and reported data to describe the ionization of carboxylic acids at an air/water surface. The model consistently explained the correlation between acid length/ionization and surface activity. With a surface affinity increment of 2.84 kJ/mol per CH2 group, the model predicts the surface ionization for six acids, from formic to hexanoic. The correlation clarifies the century-old analyses of Traube and Langmuir. The acid ionization is massively enhanced at the air/water surface, which means the surface pKa is lower than the bulk pKa. The acidity enhancement is supported by the simulated submolecular changes as the carboxylic groups move from the bulk to the surface. The surface enhancement increases linearly with increasing carbon chain length and is consistent with experimental data. The result also explains the deficits of Stefan's rule on the surface enthalpy of polar molecules. The insights into the surface activity of carboxylic acids explain the enhanced surface activities and consequences on aerosol properties and climate effects.

Microwave-assisted de-emulsification is attractive in the processes of petroleum production and refining. The main advantage of microwaves is their direct influence on the surfactant layer at the oil/water interface. Previously, an effective interfacial modification was demonstrated by pulsed microwave irradiation. However, the effect of the modification diminished during the off interval of the pulse irradiation. In this study, two-stage microwave irradiation with different powers and durations was applied as a method to maintain an interfacial effect. The power of the second stage was changed to optimise the modification. Quick modification was obtained by high-power irradiation followed by low-power irradiation. It was confirmed a sustained modification was maintained by a moderate power of the second irradiation. This observation indicates a re-adsorption or re-structure process after the first irradiation is suppressed by the second irradiation. The results open new opportunities to optimise microwave operation in oil/water systems.

In a previous study, the correlation equation with a dimensionless number (As) of local microwave heating was proposed to solve the problem of a wider temperature distribution caused by heat generation within penetration depth during microwave heating. However, the previous model did not account for thermal diffusion. Consequently, a new model, including the Prandtl number, was developed. A boiling experiment for the solution with different Prandtl numbers was carried out during microwave heating, and our old model was developed as an expression that includes the Prandtl number. From the consistent parameter fitting, the developed model will be useful for achieving homogeneous temperature distribution during microwave heating.

The adsorption of ionic surfactants and counter-ions at the air/water interface is important for many industrial processes. In the literature, the surface tension and surface potential data showed a complicated relationship that cannot be explained by the conventional models, either fully associated or fully dissociated models. Alternatively, ionic surfactants can have a partial association at the air/water interface. The degree of association varies with surface concentration and generates a distribution of counter-ions near the surface. This study reconciles the partial association and ionic distribution by a new quantification model. The model successfully described the surface tension and surface potential data for CTAB (cetyltrimethylammonium bromide). The model shows that the counter-ion association degree plays a deterministic role in limiting the adsorption capacity of ionic surfactants. The proposed structure is also consistent with X-ray surface reflectivity, in which CTAB demonstrated a condensed layer of counter-ion. The molecular insights can be extended to other ionic surfactants and oil/water interfaces.

A new model is developed to quantify the surface tension of ionic surfactants from surface affinity and ionization equilibrium. The model successfully predicts two important molecular structure-surface activity factors: the length of single-branch homologues and the nature of counterions. The modeling results also clarify the underlying mechanisms of the two processes. Changing the counterion only affects the ionization, not the affinity. On the other hand, increasing carbon length dramatically increases the affinity while having a small effect on ionization. The modeling framework consistently resolves structure-activity observations, some of which have been reported since the 19th century. The model can be extended for surfactants with more than one ionic state and surfactant/electrolyte mixtures.

The advancement of a cost-effective, high-efficiency, and reliable catalyst is critical for efficient hydrogen generation from sodium borohydride (NaBH4). In this study, we synthesized hydroxyapatite (HAP) supported NiB at low temperatures using the ion exchange method. The optimize NiB/HAP catalyst exhibits exceptional catalytic performance, achieving a significant hydrogen evolution rate of 4359 mL.g Ni-1.min(-1) from NaBH 4 at 303 K and an impressive activation energy of 53.63 kJ.mol(-1). This performance exceeds that of the majority of previously documented catalysts. In addition, the NiB/HAP catalyst has good reusability, maintaining 75 % of its initial catalytic activity following five performance tests. This catalyst exhibits exceptional performance and can be prepared under simple conditions, making it highly practical for future applications.