Computation of Adsorption of Binary Mixtures of Gases on Active Carbons by the Molecular Dynamics Methodстатья
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Дата последнего поиска статьи во внешних источниках: 26 июня 2019 г.
Авторы:
Gumerov M.R. ,
Fomenkov P.E. ,
Kryuchenkova N.G. ,
Tolmachev A.M.
Журнал:
Protection of Metals and Physical Chemistry of Surfaces
Том:
55
Номер:
2
Год издания:
2019
Издательство:
Pleiades Publishing, Ltd
Местоположение издательства:
Road Town, United Kingdom
Первая страница:
207
Последняя страница:
210
DOI:
10.1134/S2070205119020084
Аннотация:
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: amtolmach@yandex.ru
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.
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PHYSICOCHEMICAL PRO
Добавил в систему:
Толмачев Алексей Михайлович