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The incredible thermo-mechanical properties of biological materials arise from the microscopic scale due to a complex hierarchical mechanism, regulated by microinstabilities at the molecular level. The description of such complex structures…
The physicochemical properties of chemical compounds have great importance in several areas, including pharmaceuticals, environmental and separation science. Among these are physicochemical properties such as the octanol-water partition…
We present the first set of rate coefficients for the rotational excitation of the 7 lowest levels of hydrogen fluoride (HF) induced by collision with water molecules, the dominant collider in cometary comas, in the 5-150 K temperature…
The formyl cation (HCO+) is one of the most abundant ions in molecular clouds and plays a major role in the interstellar chemistry. For this reason, accurate collisional rate coefficients for the rotational excitation of HCO+ and its…
A systematic study of the electronic structure and optical properties of the thio-apatites Ba$_5$(VS$_{\alpha}$O$_{\beta}$)$_3$X (X= Cl, F, Br, I) is carried out through first principles density functional theory simulations. The band gap…
We present the results of molecular dynamics (MD) studies of hexane physisorbed onto graphite for eight coverages in the range $0.875 \le \rho \le 1.05$ (in units of monolayers). At low temperatures the adsorbate molecules form a uniaxially…
Flexoelectricity is universal in all dielectrics, effective at high temperatures, and a promising transduction technique for nanoelectromechanical systems (NEMS). However, as flexoelectricity is still in its early stages, many aspects…
Hydrogen peroxide (H2O2) formation rates in a proton exchange membrane (PEM) fuel cell anode and cathode were estimated as a function of humidity and temperature by studying the oxygen reduction reaction (ORR) on a rotating ring disc…
Heterogeneous nucleation and subsequent growth of surface water occur on the natural substrate when the water vapor concentration reached the point of super-saturation. This study focuses on the parameterization of super-saturation on the…
The understanding of geochemical interactions between H2 and geofluids is of great importance for underground H2 storage but requires further study. We report the first investigation on the three-phase fluid mixture containing H2, H2O, and…
This study utilizes first-principles computational methods to comprehensively analyze the impact of A-site doping on the proton conduction properties of BaHfO$_3$. The goal is to offer theoretical support for the advancement of electrolyte…
Understanding and manipulating the interactions between foreign bodies and cell membranes during endo- and phagocytosis is of paramount importance, not only for the fate of living cells but also for numerous biomedical applications. This…
Atmosphere-breathing electric propulsion systems harness atmospheric particles as propellant, enabling efficient operation across diverse environmental conditions. To accurately simulate the captured gas flow through the modules,…
In the present work, Jet A-Hexane binary fuel droplet impact dynamics on heated solid surfaces were studied numerically. This study is crucial for practical applications such as fuel injection in combustors and thermal management of engine…
Accurate flux density calibration is essential for precise analysis and interpretation of observations across different observation modes and instruments. In this research, we firstly introduce the flux calibration model incorporated in…
Hafnia (HfO2) is a silicon-compatible dielectric material, yet stabilizing its desired but metastable ferroelectric phase remains challenging. Phase stability predictions by density functional theory (DFT) have provided crucial guidance,…
Aluminum oxide thin films were deposited on silicon substrates under different deposition conditions using pulse pressure metal organic chemical vapour deposition (PP-MOCVD). The current study investigates into the growth mechanism of the…
Ever more stringent regulations on greenhouse gas emissions from transportation motivate efforts to revisit materials used for vehicles. High-strength Al-alloys often used in aircrafts could help reduce the weight of automobiles, but are…
We study the clustering of HI intensity maps produced from simulations with a focus on baryonic acoustic oscillations (BAO) and the effects induced by telescope beam smoothing and foreground cleaning. We start by creating a HI catalogue at…
Hydrogen is deemed as an attractive energy carrier alternative to fossil fuels, and it is required to store for many applications. Physisorption is one of the promising ways to store H$_2$ for its practical applications. Covalent Organic…