P. Dey
48 records found
1
Extended defects such as dislocation networks and general grain boundaries are ubiquitous in metals, and accurate modeling these extensive defects is crucial to elucidate their deformation mechanisms. However, existing machine learning interatomic potentials (MLIPs) often fall sh
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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
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One of the most promising energy carriers for transport applications are hydrogen-based energy carriers. NaBH4 is a hydrogen energy carrier and produces hydrogen bubbles when it is dissolved in water. The formation of hydrogen bubbles hinders experimental measurements
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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
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The high thermal stability of a thermoelectric material, which maintains a stable conversion efficiency under prolonged heat exposure, is essential for sustainable thermoelectric applications. Despite the well-known relationship between thermal degradation and microstructural evo
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Recent advances in machine learning, combined with the generation of extensive density functional theory (DFT) datasets, have enabled the development of universal machine learning interatomic potentials (uMLIPs). These models offer broad applicability across the periodic table, a
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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
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The development of advanced catalysts with innovative nanoarchitectures is critical for addressing energy and environmental challenges such as the electrochemical CO2 reduction reaction (CO2 RR). Herein, the synthesis of an innovative copper–sulfur planar st
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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
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Accurate conductivity predictions of KOH(aq) are crucial for electrolysis applications. OH– is transferred in water by the Grotthuss transfer mechanism, thereby increasing its mobility compared to that of other ions. Classical and ab initio molecular dynamics struggle to capture
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Understanding atomic hydrogen (H) diffusion in multi-principal element alloys (MPEAs) is crucial for enhancing hydrogen transport and storage technologies. However, the vast compositional space and complex chemical environments of MPEAs pose significant challenges. We develop hig
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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
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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
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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
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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
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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
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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
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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
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Ciprofloxacin and Azithromycin Antibiotics Interactions with Bilayer Ionic Surfactants
A Molecular Dynamics Study
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
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Effect of dissolved KOH and NaCl on the solubility of water in hydrogen
A Monte Carlo simulation study
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
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