With the increasing adoption of traveling grate machines, increasing the proportion of pellets in blast furnace burdens has become a key strategy for reducing carbon emissions in ironmaking. Magnetite (Fe3O4) is not only the core raw material for pel...
Artificial intelligence (AI) is being implemented in many areas of medicine, such as patient-customized diagnosis. Growth in the artificial intelligence medical device (AIMD) field is expected in the coming years. Major countries are currently establ...
The future uptake of electric vehicles (EV) in low-voltage distribution networks can cause increased voltage violations and thermal overloading of network assets, especially in networks with limited headroom at times of high or peak demand. To addres...
Case reports indicate that magnets in smartphones could be a source of electromagnetic interference (EMI) for active implantable medical devices (AIMD), which could lead to device malfunction, compromising patient safety. Recognizing this challenge,...
This review focuses on a combination of ab initio molecular dynamics (aiMD) and NMR parameters calculations using quantum mechanical methods. The advantages of such an approach in comparison to the commonly applied computations for the structures opt...
We develop a fragment-based ab initio molecular dynamics (FB-AIMD) method for efficient dynamics simulation of the combustion process. In this method, the intermolecular interactions are treated by a fragment-based many-body expansion in which three-...
Recently, the introduction of electric vehicles has given rise to a new paradigm in the transportation field, spurring the public transport service in the direction of using completely electric bus fleets. In this context, one of the main challenges...
The molten salt chlorination method is one of the two main methods for producing titanium tetrachloride, an important intermediate product in the titanium industry. To effectively improve chlorination efficiency and reduce unnecessary waste salt gene...
The ingress of body fluids or their constituents is one of the main causes of failure of active implantable medical devices (AIMDs). Progressive delamination takes its origin at the junctions where exposed electrodes and conductive pathways enter the...
Water exhibits anomalous thermodynamic and structural behaviour as it approaches and crosses below its melting point. Modelling this behaviour computationally remains challenging: as temperature decreases, nuclear quantum effects (NQEs) become increa...
Molten salt chlorination is a key industrial route for producing titanium tetrachloride (TiCl4), yet the atomistic catalytic role of iron (Fe) in the carbothermic chlorination of titanium oxides remains unclear. Here, the chlorination behavior of the...
23 June 2022
Magnetic resonance (MR) systems are used in academic research laboratories and industrial research fields, besides representing one of the most important imaging modalities in clinical radiology. This technology does not use ionizing radiation, but i...
To accurately and conveniently obtain the thermodynamic data of binary liquid alloys, a new method is proposed in this study. It combines ab initio molecular dynamics (AIMD) simulation with a thermodynamic model to estimate the activity and molar exc...
This paper deals with the stability and decomposition of a recently predicted noble-gas compound, HXeNH2. Despite natural progress and interest in noble-gas hydrides, little is known of their decomposition reaction. In this study, the dissociation re...
Reversible phase-change behaviors of Ge–Sb–Te based superlattices (GST-SL) were studied by ab initio molecular dynamics (AIMD) simulations based on three models containing Ge/Sb intermixing, namely the Petrov-mix, Ferro-mix, and Kooi-mix...
Density functional theory (DFT) calculations and ab-initio molecular dynamics (AIMD) simulations were performed to understand graphene and its interaction with polycyclic aromatic hydrocarbons (PAHs) molecules. The adsorption energy was predicted to...
First-principles calculations based on the density functional theory (DFT) were carried out to study the atomic structure and electronic structure of LiAl2(OH)6Cl, the only material in the layered double hydroxide family in which delithiation was fou...
To investigate the influence of alloying elements (Zn, Mg, and Cu) on the structural and dynamical properties of liquid Al−9Si alloy, we conducted ab initio molecular dynamics (AIMD) simulations. Our results indicate that the structure of Al&mi...
15 September 2021
Workers with cardiac active implantable medical devices (AIMD), such as a pacemaker (PM) or an implantable defibrillator (ICD), are considered by the occupational health and safety regulation framework as a particularly sensitive risk group that must...
Direct oxidation of methane to methanol (DMTM), constituting a major challenge for C1 chemistry, has aroused significant interest. The present work reports the synergistic effect of neighboring [Fe]--[Cu] cations, which can significantly boost the CH...
This paper proposes a novel WOA-based robust control scheme with two kinds of propagation latencies and external disturbance implemented in Software-Defined Wireless Networks (SDWNs) to maximize overall throughput and enhance the stability of the glo...
This study explores the quantum size effects on the optical properties of pillar[n]arene (n = 5, 6, 7, 8) utilizing density functional theory (DFT) and wave function analysis. The mechanisms of electron transitions in one-photon absorption (OPA) and...
To provide insight into the interface structure in Ti particle-reinforced Mg matrix composites, this study investigates the inherent Mg/Ti interface structure formed during the solidification of supercooled Mg melt on a (0001)Ti substrate using ab in...
Extensive research on transition metal perovskite oxides as electrodes in solid oxide cells (SOC) has highlighted the potential ability of Fe-based perovskite oxides to catalyze oxygen reduction/evolution reactions (ORR/OER). The layered perovskite-t...
The local structure, element interactions, and electronic structure properties in Sb-As and Sb-Al-As melts were studied using ab initio molecular dynamics (AIMD) simulations. Sb-0.1wt%Al alloy was prepared using vacuum melting, and both pure Sb and S...
Ion implantation is a superior post-synthesis doping technique to tailor the structural properties of materials. Via density functional theory (DFT) calculation and ab-initio molecular dynamics simulations (AIMD) based on stochastic boundary conditio...
In this study, a deep eutectic solvent (DES) incorporating protonated caffeine (CafCl), ethylene glycol (EG), and zinc chloride (
Potassium superoxide (KO2) can form during the oxidation of residual potassium in NaK-contaminated cold traps of sodium-cooled fast reactors. Its strong oxidizing nature, combined with limited thermal stability, raises safety concerns during shutdown...
In the quest for greener alternatives to conventional organic solvents, Deep Eutectic Solvents (DESs) have gained significant attention due to their sustainability, biodegradability, and tunability. The use of water as an active and genuine component...
Geological carbon capture and sequestration (CCS) is a promising technology for curbing the global warming crisis by reduction of the overall carbon footprint. Degradation of cement wellbore casings due to carbonation reactions in the underground CO2...
For the present, it is difficult to obtain thermodynamic data for binary liquid alloys by experimental measurements. In this study, the molecular dynamics processes of the binary liquid alloys Pb50-Sn50, Al50-Sn50, and In50-Zn50 were simulated by usi...
Background: In clinical practice, there is the need to have clinical and biological markers to identify induced depression. The objective was to investigate clinical, biological and genetic differences between Primary Major Depression (Primary MD) an...
Sulfamic acid (SA) is extensively utilised in industry as a component in the production of flameproof materials, a catalyst for swift and highly efficient synthesis, in dye and pigment manufacturing processes, or as herbicide. Under ambient condition...
The interaction of nitrate radicals (NO3) with the air–water interface is a critical aspect of atmospheric chemistry, influencing processes such as secondary organic aerosol (SOA) formation, pollutant transformation, and nighttime oxidation. Th...
Based on first-principles calculations, the stability of three adsorption configurations of glycine on the (100) surface of diamonds was studied, leading to an investigation into the surface-enhanced Raman scattering (SERS) effect of the diamond subs...
Isosymmetric structural phase transition (IPT, type 0), in which there are no changes in the occupation of Wyckoff positions, the number of atoms in the unit cell, and the space group symmetry, is relatively uncommon. Chlorothiazide, a diuretic agent...
Understanding the atomic-scale ionic motion and transport in layered transition-metal oxides is essential for elucidating structural stability and electronic behaviour in complex systems. Here, we investigate nanoscale Na dynamics in Na1RuO3 and Na1....
The advancement of electrochromic devices, including smart windows, is important for improving energy efficiency in modern society. Nickel oxide thin films are key functional materials in this technology and have attracted significant attention due t...
In the present work, we provide an electronic structure based method for the “on-the-fly” determination of vibrational sum frequency generation (v-SFG) spectra. The predictive power of this scheme is demonstrated at the air-water interfac...
This study deals with the inductive-based wireless power transfer (WPT) technology applied to power a deep implant with no fixed position. The usage of a large primary coil is here proposed in order to obtain a nearly uniform magnetic field inside th...
The decomposition mechanisms of Fe(EDTA)− and Fe(EDTMP)− complexes, widely used in various industrial applications, were investigated through a theoretical approach. Despite their structural similarities, the phosphonic acid and carboxyli...
Ammonia (NH3) is a valuable resource for agriculture and a promising carbon-neutral hydrogen carrier, but current industrial emissions result in excessive environmental/health impacts. Popular approaches to removal—such as acid/water scrubbing...
We present a computational study on the enantioselectivity of organocatalytic proline-catalyzed aldol reactions between aldehydes in dimethylformamide (DMF). To explore the free energy surface of the reaction, we apply two-dimensional metadynamics on...
Bile components play a critical role in maintaining gut microbiota homeostasis. In cholestasis, bile secretion is impaired, leading to liver injury. However, it remains to be elucidated whether gut microbiota plays a role in cholestatic liver injury....
Iron is the major element of the Earth’s core and the cores of Earth-like exoplanets. The crystal structure of iron, the major component of the Earth’s solid inner core (IC), is unknown under the high pressures (P) (3.3–3.6 Mbar) an...
Due to the high number of anti-inflammatory drugs (AIMDs) used by the public health sector in Iraq and distributed all over the country and due to their toxicity, there is a need for an environmental-friendly technique to degrade any wasted (AIMD) pr...
Delamination at heterogeneous material interfaces is one of the most prominent failure modes in active implantable medical devices (AIMDs). A well-known example of an AIMD is the cochlear implant (CI). In mechanical engineering, a multitude of testin...
The calcium carbonate (CaCO3) scale is one of the most common oilfield scales and oil and gas production bane. CaCO3 scale can lead to a sudden halt in production or, worst-case scenario, accidents; therefore, CaCO3 scale formation prevention is esse...
Classical (MD) and ab initio (AIMD) molecular dynamics simulations were conducted to investigate the fundamental properties of solid and liquid MgO. AIMD was performed by DFT using the Strongly Conditioned and Appropriately Normed (SCAN) exchange cor...
Hydrated zinc(II) cations, due to their importance in biological systems, are the subject of ongoing research concerning their hydration shell structure and dynamics. Here, ab initio molecular dynamics (AIMD) simulations are used to study solvent exc...
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