Duc Toan Truong

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.

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.

The major side effects of in-use drugs, such as gefitinib, erlotinib and osimetinib, have led to inherent limitations and considerable concerns regarding the use of tyrosine kinase inhibitors (TKIs) in cancer treatment.

This study combined simulation and experimental data to describe the ionization of carboxylic acids at air/water surfaces. The model consistently explained the correlation between acid length/ionisation and surface activity. The affinity increment of the carboxylic series is consistent with alkanols, at 2.84 kJ per mol of CH2 groups. The correlation clarifies the century-old analyses of Traube (1891) and Langmuir (1917). The acid ionisation is massively enhanced at the air/water surface, evidenced by sub-molecular changes as the carboxylic groups move from the bulk to the surface. The surface enhancement increases linearly with increasing carbon length and consistent with previous surface experimental data. The result also explains the deficits of Stefan’s rule on the surface enthalpy of polar molecules. The insights on the surface activity of carboxylic acids explain the enhanced surface activities and consequences on aerosol properties and climate effects.