Sensing of the toxic gases plays a vital role in the human life to improve their health aspects and the quality of life. Using the first-principles calculations combined with density functional …
Hydrogen cyanide (HCN) is one of the hazardous gas and requires sensitive detection material. In the present work stable structures, adsorption analysis, charge transfer and …
PK Agrawal, P Sharma, A Verma… - Proceedings of the …, 2024 - journals.sagepub.com
To reduce the hydrophilicity of polyvinyl alcohol (PVA), various methods are employed. Acid cross-linking is one technique, but it decreases the polymer's strength. To address this …
We survey the atomistic simulations using Materials Studio (MS) software, which integrates many modules for molecular dynamics (MD) simulation. These modules are first used to …
HS Gupta, SK Sethi, A Verma - Coating Materials: Computational Aspects …, 2023 - Springer
Recently coating technologies have been advanced significantly with more specific functionalities. Scientists and engineers use such coatings to avoid subsequent failure of an …
Purpose The purpose of this paper is to investigate the ability of transition metals (TMs) of iron-, nickel-and zinc-doped graphene nanosheet for adsorption of toxic gas of nitric oxide …
S Chaturvedi, A Verma, SK Singh, S Ogata - Forcefields for atomistic-scale …, 2022 - Springer
In recent years, our atomic structure knowledge of solids has advanced. There are many problems, which are related to material properties on which Embedded Atom Model (EAM) …
In this research work, polyvinyl alcohol (PVA)-graphene (Gr) nano composite films were fabricated by incorporating the functionalized graphene (f-Gr) for different periods of …
S Chaturvedi, A Verma, SK Sethi, S Ogata - Forcefields for atomistic-scale …, 2022 - Springer
Stacking faults are defined as regions present in the crystal where the normal sequence of stacking is disturbed. This takes place around a localized area. These defects come under …