Fixed bed adsorption using pore diffusion model

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Hello!
As the title suggests. Almost all of my code is from this thread, specifically given by one Alan Stevens (Freundlich4.m): fixed bed adsorption column model-solving PDE-freundlish isotherm - MATLAB Answers - MATLAB Central (mathworks.com)
I am trying to use the pore diffusion model which is given by:
(equation 1)
where q is the amount adsorbed, Ds is the diffusion coefficient of adsorbate in the solid phase, r is the particle radius coordinate. This model is usually applied on the an adsorbent particle.
The initial condition is:
and the boundary conditions are:
where, rp is the particle radius, kf is the external mass transfer coefficient, rho_p is the particle density, Ct is the concentration in the bulk fluid at time t, same as "C" in the code in the forum linked above and Cs is the concentration of adsorbate on the surface of the particle.
The dqdt is replaces the dqdt in the following equation:
(equation 2)
and has the same boundary and initial conditions as given in the link.
I modified the code but I am confused. Equation 1 and 2 have to be solved simultaneosuly, but this introduces an additional spatial parameter r. So one of the ways this maybe possible is by averaging the values of q at all r at a particular time instant to calculate dqdt and then replacing it in the equations 2 to calculate dCdt. However, this requires equation 1 to be fully solved before starting the calculations for dCdt.
I need help implementing this code. I could really use some.

采纳的回答

Torsten
Torsten 2023-8-4
编辑:Torsten 2023-8-4
The "dq/dt" in equation 2 is the change of mass of q in the particle with respect to time. If you set
q_in_particle = integral_{r=0}^{r=r_p} 4*pi*r^2*q dr
and differentiate q_in_particle with respect to time, you arrive at
d(q_in_particle)/dt = 4* pi*r_p^2*D*(dq/dr)_{r=r_p}.
and (dq/dr)_{r=r_p} comes from the second boundary condition in your PDE for q.
  18 个评论
Torsten
Torsten 2023-8-13
编辑:Torsten 2023-8-13
As far as I remember, Cs is the equilibrium concentration corresponding to the concentration in the bulk fluid. You must supply Cs as a function of C and maybe of temperature. So I don't know how Csdt comes into play: C (bulk concentration of the adsorbens in the gas phase) and q (adsorbat concentration in the particle) are the variables to be solved for.
James99
James99 2023-8-31
编辑:James99 2023-8-31
Hello Torsten,
I am still trying to develop the model however I have a couple of queries. Firstly, let me clarify the equations
Fluid phase mass balance:
The pore diffusion model is still the same with a slight change in the second boundary condition
I have already written the code but my worry is that the code isn't exactly sharing the variable Cs among the two equations very well. And I am not quite sure where exactly I should put the above mentioned boundary condition. I put it outside the loop done for the calculations for particle.
Do you mind taking a look at the code and giving me some feedback? I really want to try and make this work. The code doesn't exactly give any errors but it does give warnings about integration tolerances and whatever it does calculate before the warning is quite abnormal. Furthermore, the parameters (Dp, Dz and kf) may not be right, but nevertheless, they are enough to give me a breakthough curve.
Thank you!
(The equations are taken from this source https://doi.org/10.1016/j.psep.2018.04.027 should you wish to see it. The fluid phase equation above isn't exactly the same as the paper but that shouldn't be a problem)

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更多回答(1 个)

James99
James99 2023-9-6
For anyone interested, the attached code kinda works, or atleast serve you as a starting point. But make sure that you have your diffusion coefficients right because mine aren't.

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