Computation of Adsorption of Binary Mixtures of Gases on Active Carbons by the Molecular Dynamics Methodстатья

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[1] Computation of adsorption of binary mixtures of gases on active carbons by the molecular dynamics method / M. R. Gumerov, P. E. Fomenkov, N. G. Kryuchenkova, A. M. Tolmachev // Protection of Metals and Physical Chemistry of Surfaces. — 2019. — Vol. 55, no. 2. — P. 207–210. ISSN 2070-2051, Protection of Metals and Physical Chemistry of Surfaces, 2019, Vol. 55, No. 2, pp. 207–210. © Pleiades Publishing, Ltd., 2019. Original Russian Text © M.R. Gumerov, P.E. Fomenko, N.G. Kryuchenkova, A.M. Tolmachev, 2019, published in Fizikokhimiya Poverkhnosti i Zashchita Materialov, 2019, Vol. 55, No. 2, pp. 00000–00000. Computation of Adsorption of Binary Mixtures of Gases on Active Carbons by the Molecular Dynamics Method M. R. Gumerova, *, P. E. Fomenkoa, N. G. Kryuchenkovaa , and A. M. Tolmacheva aDepartment of Chemistry, Moscow State University, Russia, 199992 Moscow *e-mail: Received April 29, 2018 Abstract—It is shown that an earlier-suggested method of computing isotherms of adsorption of vapor mixtures in a sample pore of active carbon using molecular dynamics can be applied for quantitative computation of adsorption isotherms of components of binary gas mixtures at temperatures higher than critical. It is shown that computed adsorption isotherms of mixture components in micropores and on graphene surfaces are quantitatively described by equations of the lattice model. Keywords: adsorption, microporous carbons, graphene surfaces, adsorption isotherms, molecular-dynamic computations, lattice models, equilibrium consistent standard states DOI: 10.1134/S2070205119020084 INTRODUCTION As a development of an earlier-suggested method [1, 2], in this work we will consider other original options of applying the method of molecular dynamics for quantitative computations of adsorption isotherms of gas mixtures on microporous active carbons and graphene surfaces in a temperature range higher than that critical for adsorbates. In addition, the possibility of quantitative description of these options using the Tolmachev–Aranovich equations obtained within the lattice model is shown. First of all, it is necessary to note that a physical experiment is always characterized by determination of excessive adsorption isotherms, which must be recomputed into absolute isotherms [3], and determination of absolute isotherms is complicated by the necessity for analytic determination of content of equilibrium phases. If the content of the gas phase is relatively easily determined by chromatographic methods, then that of adsorption phase is generally computed by difference of initial and equilibrium contents of gas phase. This leads to large errors in domains of low concentrations of components in the adsorption phase. In a numerical experiment, the time consumption is significantly smaller and the above-listed problems of physical experiment are almost absent. Computations can be performed in a wide range of temperature and pressure for numerous adsorbates and their mixtures. However, qualitative coincidence of computed and experimental data requires fulfillment of a set of conditions. In addition to a limited volume of adsorption phase and selection of the effective width of a micropore, it is important to choose a universal force field, for which the parameters of adsorbate–adsorbate and adsorbate–adsorbent interactions have been reliably determined [1–3]. METHODOLOGY OF NUMERICAL EXPERIMENT A slit-shaped micropore limited by square graphene plates with sizes of 5 × 5 nm was placed into cell (12 × 12 × 12 nm) with movable boundaries and periodic boundary conditions (Fig. 1). Fig. 1. Scheme of sample cell with micropore. Descriptions are given in the text. h l PHYSICOCHEMICAL PRO. [ DOI ]

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