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Multicomponent Monolayer Gas Adsorption: The Effect of Molecular Size and The Number of Binding Sites On Sorption Rates
Multicomponent Monolayer Gas Adsorption: The Effect of Molecular Size and The Number of Binding Sites On Sorption Rates
Multicomponent Monolayer Gas Adsorption: The Effect of Molecular Size and The Number of Binding Sites On Sorption Rates
1
Ra ,i
pi 1 j
(1)
2 mi k B T
j 1
d N a ,i
A s ,i
N a,i A s ,i k BT
N a ,i
pi 1 j
N g ,i 1 j
dt
V
2 mi
i
i
2 mi k BT
j 1
j 1
(2)
where s,i is sticking probability of adsorption for ith gass, Ng,i is the number of free
gas molecules, A is surface area and V is gas chamber volume. In order to be able
to find the solution for the number of adsorbed molecules for each gas or to
conduct the stochastic analysis of this process, one must transform equation (2)
into a more suitable form.
Results
Adsorption-desorption process is usually studied as a second order reaction,
according to the following stoichiometric equation
ka
Ag A f
Aa
(3)
k
d
d N a ,i s,i
N a ,i
k BT
s ,i
N 0,i N a ,i N a ,i max
N a , j
dt
ns ,iV 2 mi
i
j 1 ns , j
(5)
s ,i
piV
k BT
1
max
ka ,i
k d ,i
N 0,i
N a ,i
ns ,i A
ns ,iV 2 mi
k BT
i
N0,i is the overall number of molecules of the species i in the system, Na,imax is
the number of places that molecules of the species i would take to fully populate
surface A in monolayer and ns,i is the maximal surface density of adsorbed
molecules. As we can see from eq. (4) the adsorption rate constant and the
maximum number of binding sites for the species i depend on its molecular size
through the surface density.
The constants and parameters in eq. (5) are necessary for further analysis
(deriving time evolutions of the number of adsorbed molecules or its mean,
determining equilibrium coverages...). In order to provide the surface density of
adsorbed molecules the following procedure is used:
The molecule structure is obtained using the chemical structure information
available in the PubChem Substance and Compound database through the unique
chemical structure identifier CID. Then, molecular projected surface area was
obtained using Marvin 5.9.3, 2012, ChemAxon (http://www.chemaxon.com), fig.1.
a.)
b.)
c.)
Fig. 1. Maximal and minimal projection areas of a.) carbon monoxide b.) chlorine and c.)
hexane in A2 (8.13 11.01, 9.62 16.70, 21.59 40.59), respectively.
CH4
6.3
6.52
CO
6.6
7.15
N2
6.6
7.5
Ar
7.7
7.08
O2
7.7
7.34
CO2
6.1
6.52
References:
[1] I. Abdulhalim, M. Zourob and A. Lakhtakia, 2008, Electromagn., 28, 214-242.
[2] Z. Djuri, I. Joki, M. Djuki and M. Frantlovi, 2010, Microelec. Eng., 87,
1181-1184.
[3] D. Do, 1998, Adsorption Analysis: Equilibria and Kinetics, Imperial College
Press, London.
[4] I. Langmuir, 1918, J. American Chem. Soc., 40, 1361-1403.