Search Results - "Metya, Atanu K."

Wetting Transition of the Ethanol–Water Droplet on Smooth and Textured Surfaces by Metya, Atanu K, Khan, Sandip, Singh, Jayant K

“…The wetting behavior of an ethanol–water droplet is investigated on graphitic smooth and rough surfaces using molecular dynamics simulations. On a smooth…”
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Insight into the Structure and Dynamics of Ethanol–Water Binary Mixture Confined in Nanochannel by Mica and Graphene by Metya, Atanu K.

“…Investigation of the structural properties and dynamics of fluid mixture confined in nanochannels has become an essential topic in many fields due to potential…”
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Is Ice Nucleation by Organic Crystals Nonclassical? An Assessment of the Monolayer Hypothesis of Ice Nucleation by Metya, Atanu K, Molinero, Valeria

“…Potent ice nucleating organic crystals display an increase in nucleation efficiency with pressure and memory effect after pressurization that set them apart…”
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Rational design for novel heterocyclic based Donepezil analogs for Alzheimer's disease: an in silico approach by Swain, Sunandini, Sen, Anik, Metya, Atanu K

“…Alzheimer's disease (AD) is a progressive neurodegenerative disease and has devastating impacts on the elderly population. During the last two decades, there…”
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Electrolyte under Molybdenum Disulfide Surfaces: Molecular Insights on Structure and Dynamics of Water by Metya, Atanu K., Das, Chandan K.

“…Molybdenum disulfide (MoS2) is a two-dimensional (2D) material that offers molecular transport and sieving properties and might be a potential candidate for…”
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Computationally efficient approach for the identification of ice-binding surfaces and how they bind ice by Naullage, Pavithra M, Metya, Atanu K, Molinero, Valeria

“…Recognition and binding of ice by proteins, crystals, and other surfaces is key for their control of the nucleation and growth of ice. Docking is the…”
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Estimation of solid-liquid coexistence curve for coarse-grained water models through reliable free energy method by Sinha, Vikas K, Metya, Atanu K, Das, Chandan K

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Nucleation of Aqueous Salt Solutions on Solid Surfaces by Metya, Atanu K, Singh, Jayant K

“…The freezing of water in the presence of salts is very common and widely investigated phenomena. However, the role of the substrate during crystallization, and…”
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Ice Nucleation on a Graphite Surface in the Presence of Nanoparticles by Metya, Atanu K, Singh, Jayant K

“…In this work, we have carried out a systematic study of nucleation of a supercooled nanofluid droplet on a graphite substrate using molecular dynamics…”
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Ice adhesion mechanism on lubricant-impregnated surfaces using molecular dynamics simulations by Metya, Atanu K., Singh, Jayant K.

“…Ice formation causes numerous problems in many industrial fields as well as in our daily life. The control of ice nucleation and rational design of anti-icing…”
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Study of ice nucleation on silver iodide surface with defects by Prerna, Goswami, Rohit, Metya, Atanu K., Shevkunov, S. V., Singh, Jayant K.

“…In this work, we have considered the crystallisation behaviour of supercooled water in the presence of surface defects of varying size (surface fraction, α…”
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Surface effect on the electromelting behavior of nanoconfined water by Bose, Arnab, Metya, Atanu K, Singh, Jayant K

“…Electric field induced phase transitions of confined water have an important role in cryopreservation and electrocrystallization. In this study, the structural…”
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Molecular dynamics study of vapor–liquid equilibria and transport properties of sodium and lithium based on EAM potentials by Metya, Atanu K., Hens, Abhiram, Singh, Jayant K.

“…► Vapor–liquid phase diagram and transport properties of Na and Li using EAM models. ► Critical properties of vapor–liquid Na and Li. ► Excess entropy scaling…”
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Influence of plasmonic metals (Ag, Cu) on overall CO2 photoreduction activity of β-Ga2O3 by Ojha, Niwesh, Metya, Atanu K., Kumar, Sushant

“…[Display omitted] •Varying amount of Ag and Cu were doped in β-Ga2O3 to photoreduce CO2 by water.•CO, CH4 and H2 were identified as products.•Bimetals…”
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Investigating the multifunctionality of fluorinated donepezil derivatives for Alzheimer’s disease by Swain, Sunandini, Sen, Anik, Metya, Atanu K.

“…•Design and evaluate novel drug candidates targeting Alzheimer’s Disease from Donepezil derivatives.•Fluorinated Donepezil derivatives enhance pharmacokinetic…”
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Unveiling the potential of acetic acid-based hydrophobic natural deep eutectic solvents for phytochemical extraction by Srivastava, Rashi, Bhardwaj, Nivedita, Jain, Shreyans K., Metya, Atanu K., Parambil, Jose V.

“…•Acetic acid-based two reusable hydrophobic polar and non-polar NADES were developed.•Structural analysis of NADES by experimental and simulation…”
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