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In this study, we explore the mechanisms underlying the exceptional intrinsic strength of face-centered cubic (FCC) Multi-Principal Element Alloys (MPEAs) using a multifaceted approach. Our methods integrate atomistic simulations, informed by both embedded-atom model and neural n ...
Titanium dioxide (TiO2) has been widely used as a photocatalyst in CO2 reduction reaction (CO2RR) due to its low cost, high stability, and strong absorption in the close-to-visible ultra-violet (UV) range. However, TiO2 films suffer fro ...
Rechargeable lithium–sulfur batteries (LiSBs) assembled with earth-abundant and safe Li anodes are less prone to form dendrites on the surface, and sulfur-containing cathodes offer considerable potential for achieving high energy densities. Nevertheless, suitable sulfur host mate ...
Hydrogen generation and related energy applications heavily rely on the hydrogen evolution reaction (HER), which faces challenges of slow kinetics and high overpotential. Efficient electrocatalysts, particularly single-atom catalysts (SACs) on two-dimensional (2D) materials, are ...
Two-dimensional (2D) Janus monolayers, distinguished by their intrinsic vertical electric fields, emerge as highly efficient and eco-friendly materials for advancing the field of hydrogen evolution reactions (HER). In this study, we explore, for the first time, the potential viab ...
Vapor-Liquid Equilibria (VLE) of hydrogen (H2) and aqueous electrolyte (KOH and NaCl) solutions are central to numerous industrial applications such as alkaline electrolysis and underground hydrogen storage. Continuous fractional component Monte Carlo simulations are p ...
Rapid developments in the field of hydrogen energy have prompted the need for safe and efficient hydrogen transportation and storage. Steels form the backbone of the current energy infrastructure and thus offer a fast and cost-effective solution. Their excellent mechanical proper ...
Non-polarizable force fields fail to accurately predict free energies of aqueous electrolytes without compromising the predictive ability for densities and transport properties. A new approach is presented in which (1) TIP4P/2005 water and scaled charge force fields are used to d ...
Purpose: Prednisolone, a synthetic corticosteroid drug, is extensively utilized to treat inflammatory diseases and regulates metabolism and the immune system in cancer treatment. However, these drugs are toxic and cause severe side effects if administrated for long durations and ...

Effectiveness of inhibitors to prevent asphaltene aggregation

Insights from atomistic and molecular simulations

The technological landscape for industrial processes handling asphaltene is evolving at a rapid pace due to the increase in the extraction of heavy crude oil. The main underlying challenges in this regard are the flow assurance, the recovery of the spent solvent, and the sophisti ...
Hydrogen is a clean-burning fuel that can be converted to other forms. of energy without generating any greenhouse gases. Currently, hydrogen is stored either by compression to high pressure (>700 bar) or cryogenic cooling to liquid form (<23 K). Therefore, it is essential ...
Advanced (ultra)high-strength steels that utilise bcc-fcc microstructures are appealing solutions for producing a combination of high strength and deformability. However, they are also susceptible to hydrogen embrittlement (HE). As larger less stable retained austenite (RA) can i ...
Efficiently designing lightweight alloys with combined high corrosion resistance and mechanical properties remains an enduring topic in materials engineering. Due to the inadequate accuracy of conventional stress-strain machine learning (ML) models caused by corrosion factors, a ...
The introduction of pharmaceuticals into aquatic ecosystems can lead to the generation of antibiotic-resistant bacteria. This paper employed molecular dynamics simulations to examine the interactions between cationic/anionic surfactants and two antibiotics or drugs, namely, cipro ...

2D Ge2Se2P4 Monolayer

A Versatile Photocatalyst for Sustainable Water Splitting

This study aims to identify photo-/electrocatalysts that can enhance the oxygen evolution reaction (OER), hydrogen evolution reaction (HER), and oxygen reduction reaction (ORR), which are of utmost importance in electro-/photochemical energy systems, such as solar energy, fuel ce ...

Deep eutectic solvents interaction with asphaltenes

A combined experimental and molecular dynamics study

Deep eutectic solvents (DESs) are industrially promising solvents and posses numerous applications in wide areas such as metal processing, synthesis media, synthesis of nanoparticles, gas sequestration and many more. In this work, we synthesized and investigated the performance o ...
Through a density functional theory-driven survey, a comprehensive investigation of two-dimensional (2D) Janus aluminum-based monochalcogenides (Al2XY with X/Y = S, Se, and Te) has been performed within this study. To begin with, it is established that the examined pha ...
One of the major constituents of heavy oil is asphaltenes. They are responsible for numerous problems in petroleum downstream and upstream processes, such as catalyst deactivation in heavy oil processing and blocking pipes while transporting crude oil. Probing the efficiency of n ...
In this work, we computed electrical conductivities under ambient conditions of aqueous NaCl and KCl solutions by using the Einstein-Helfand equation. Common force fields (charge q = ±1 e) do not reproduce the experimental values of electrical conductivities, viscosities, and dif ...
Data for several key thermodynamic and transport properties needed for technologies using hydrogen (H2), such as underground H2 storage and H2O electrolysis are scarce or completely missing. Force field-based Molecular Dynamics (MD) and Continuous ...