2011/12/05 by Volodymyr P. Sergiievskyi, Sergiievskyi, Volodymyr P.
Engineering · Materials Science · Physics and Astronomy · #82B05 #82B21 #Carbon Nanotubes in Composites #FOS: Physical sciences #Gas Sensing Nanomaterials and Sensors #Graphene research and applications #Soft Condensed Matter (cond-mat.soft) #Statistical Mechanics (cond-mat.stat-mech) #cond-mat.soft #cond-mat.stat-mech #msc:82B05 #msc:82B21
paper · pdf · doi:10.48550/arxiv.1112.0998
preprint. Original sent to the journal "Condensed Matter Physics"
arxiv created 2011/12/05 · openalex publication_date 2011/12/05 · arxiv updated 2011/12/06 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28
In the paper a bridge functional for the closure relation of the three-dimensional reference interaction model (3DRISM) equations is proposed. The effectiveness of the bridge for the aqueous solutions of the carbon nanomaterials is tested. In the paper two classes of systems are investigated: (i) infinitely diluted aqueous solutions of the Lennard-Jones (LJ) spheres and (ii) infinitely diluted aqueous solution of the carbon nanotubes(CNT). The bridge functional is fitted to the molecular simulation data. It is shown that for all the investigated systems the bridge functional can be approximated by the exponential function which depends only on the solute/solvent size ratio. It is shown that by using the proposed bridge functional is possible (i) to predict accurately the position of the first peak of the water oxygen density distribution function (DDF) around the solute, (ii) to improve the accuracy of the predictions of the first peak's height of the water oxygen DDF around the solute (iii), to predict correctly the water hydrogen DDF behavior in the vicinity of the CNT.