ArticleJournal of molecular modeling2025
Electric field-induced modulation of VX nerve agent binding on h-BN nanotubes: a computational perspective.
Article in Journal of molecular modeling, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
contextThe interaction of toxic nerve agent VX with BN nanotube and nanocage is investigated in the presence of static electric field along perpendicular direction utilizing density functional theory (DFT). Accordingly, a static electric field (SEF) of strength 0.010 a.u and 0.020 a.u is passed along + Y and - Y axis and the effect on adsorption is analyzed. Upon interaction with VX, it was observed that the application of SEF in the + Y direction led to an increase interaction distance, whereas -Y SEF resulted in a decreased interaction distance between the nanotube and target gas. Among the observed complexations + Y SEF enhanced the sensing property of the nanotube by decreasing its E
methodsThe optimizations of the structures are performed out using B3LYP-D3 functional in conjunction with 6-31 + + G(d,p) standard basis set. With the help of QTAIM analysis, parameters namely Laplacian (
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