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Calculate a Sum with fractional iterators (chemistry problem)

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A pity that the paper is removed. Please send me the pdf: h.dolhaine@gmx.de

For the time being I do not understand the reasoning of the authors.

POSTED BY: Hans Dolhaine
Anonymous User
Anonymous User
Posted 6 years ago
POSTED BY: Anonymous User
Anonymous User
Anonymous User
Posted 6 years ago
POSTED BY: Anonymous User
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Anonymous User
Posted 6 years ago

If you wished you could formulate Sum[f, {k, 1, s n} ] by knowing information about how series f converges (if it does).

It might be that an outer formula could be equal ...

s Sum[f, {k, 1 n} ]
Sum[f, {k, 1 n} ]s^2

It might be that "s times n" contribute near nothing if n is already a large value, and so on.

POSTED BY: Anonymous User
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Posted 6 years ago

That being said... "p.134" (10 pages in pdf).

"N is an integral variable, but when an adsorbate molecule binds to the surface, ni sites are filled. Hence, variable N is substituted by s"

I'm unsure if you are arguing s cannot be substituted as prescribed. But do not use N==s n (that is a circular argument since we already are past that point and using s alone). Use s as the author suggests p. 134 (11).

That is my guess.

POSTED BY: Anonymous User
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Anonymous User
Posted 6 years ago

ok. you said it isn't quantum physics but it heavily uses PDE. i agree it isn't quantum but it is not matter of simple sums (involves some equations used in quantum physics)

(it is a japanese study (partly funded by usa) which verifies equations and results of other studies using a custom "fractal technique", not the best paper to learn adsorption or math from certainly)

you realize that quantum equations on an exact experiment (a perfect carbon sheet with perfect adsorbate dispersion) will answer adsorption both exactly and very simply (by electrical pairing), while other technique will be judging empirical outcomes of particular applications (estimating situational lab outcomes) (knowing to what experiments these formulas apply essential, but not stated exactly in the paper - instead it analyzes "correct outcomes" of other publications. many conjectures are made "may not be simply caused by the tendency to trap into small pits on the carbon surfaces" (the original papers likely never professed they did). conclusion ends with a question: it may become possible to estimate accurately the fractal dimension of the adsorbing surface by the use of the n[Infinity] parameter.) I would like to highlight that with all that this "re-analysis" of past papers has not yet released new data as to expectations of previously published outcomes and papers.

https://en.wikipedia.org/wiki/Partition_function_(statistical_mechanics)

POSTED BY: Anonymous User

Here is the paper. (Removed due to copyright ownership issues - Moderators)

My biggest problem is that I really don't get how to make sense of the approximation that links equation (8) with equation (9):

enter image description here enter image description here

Best regards,

Alberto Silva

Anonymous User
Anonymous User
Posted 6 years ago
POSTED BY: Anonymous User

I don't know. But the paper is published (or is it not?), and therefore available in any library. Publishing it here is only convenient avoiding the need to go to a library. So - go ahead.

POSTED BY: Hans Dolhaine

A few comments:

1) I will post the paper as an attachment if it is OK, I have not done that (yet) because I am not sure if there is Wolfram community rule forbidding me to do that.

It is permitted to attach papers here?

2) The problem is thermodynamical, related to partition functions in statistical mechanics, and yes, is a complicated one. That's why I am searching for help.

Nota bene: Gravity, quantum mechanics, etc, etc, have nothing to do with this chemical problem.

Best regards,

Alberto Silva

Anonymous User
Anonymous User
Posted 6 years ago

Let me first say I'm "bad at chemistry"

"Because of the self-similarity in raggedness at various resolutions, adsorption of a bulky organic molecule sequesters several neighboring sites from binding. Based on this model, a generalized equation was derived that encompasses the Langmuir and Freundlich equations"

Your link leads to a copyright protected material so the context of all the meanings of all the variables are not forthcoming.

It appears to be a base simple counting equation that (will be / is) modified to fit the case of a measurement of "imperfect carbon <> organic adsorption, aqueous" (living / non-living may be a question). it's very specific. but not nearly so specific as to get into (atomic problems, Schrodinger).

"Chemical potential and chemical activity" to me are highly suspect (meaning, it is not testing a specific carbon grid with specific organic molecules at specific energies, it is a wide generalization of result of experiment). I only mention that because, being bad at chemistry, it interests me to learn about it.

POSTED BY: Anonymous User
Anonymous User
Anonymous User
Posted 6 years ago

You should probably not take the formula too seriously. If adsorption is the description of molecules "sticking to the surface of a solid", then it is only a matter of spacing and counting (size of molecule, surface area if not flat and side effects could pose some advanced problems). The formula wouldn't include anything like gravity, miscibility, nothing. Just a simple counting routine. I would only take it as seriously as was the professor likely to put it on a test.

POSTED BY: Anonymous User
Anonymous User
Anonymous User
Posted 6 years ago

Why do you think you cannot substitute a value (for each / every L) ? (yielding the answer for a given L) ?

L probably must be limited because if it were infinite (n would be infinite) but you'd have Inf in your binomial which wouldn't be a result a chemist was looking for.

Also: the last step shows the equation without summation (suggesting, without my having tested it, that it is simplified to be calculated without need of summation, that it converged to the function seen).

From calculus - the binomial series has a power series expansion (and so may be simplified inside a sum).

If you want to know how the sum was simplified ask that specifically.

POSTED BY: Anonymous User

For me it is by no means clear how the authors arrive from eqs (4) and (8) at eq (12).

Look at

s1 = Sum[ Binomial[L, j] \!\(TraditionalForm\`
\*SuperscriptBox[\((\ \[Lambda]\ q\ )\), \(\(j\)\(\ \)\)]\), {j, 0, L}]
s2 = 1/np Sum[ Binomial[L, j] \!\(TraditionalForm\`
\*SuperscriptBox[\((\ \[Lambda]\ q\ )\), \(j\ /np\)]\), {j, 0, L}]
vals = {L -> 100, \[Lambda] -> .2, q -> 3.4, np -> 5}
s1 /. vals
s2 /. vals

And see remarks in the notebook attached

Attachments:
POSTED BY: Hans Dolhaine
POSTED BY: Hans Dolhaine

Addendum: As discussed in the paper:

F. Kano et al. / Surface Science 467 (2000) 131–138; "Fractal model for adsorption on activated carbon surfaces: Langmuir and Freundlich adsorption"< sciencedirect link

A generalized Langmuir-Freundlich isotherm is derived from first principles, using the following formulas:

1) Adsorbing system "grand partition function":

enter image description here

2) Layer "partition function"

enter image description here

3) Definition of s and n:

enter image description here enter image description here

4) Putting all together:

enter image description here

My problem to reproduce the result of the paper is that I don't know how to do a Summation with an arbitrary iterator (i.e. not just a symbol like "i", or "j"), in this case:

Sum[f[s/n], {s/n, 0, L}]

Nota bene: I try to do the summation with "Nt", I got a complicated answer that have nothing to do with the simple result obtained by the authors.

I hope to have made my question easier to understand. By the way, it is permitted to attach papers in this forum? I just quoted the paper to avoid copyright issues.

Best regards,

Alberto.

OK, but what exactly is your problem?

POSTED BY: Hans Dolhaine

Erratum: re-reading my post, I found several typing mistakes. I wrote:

Z[N]=Binomial[L/m,Nt]*Product[Binomial[m,n],{n,1,Nt}]*q^Nt 
S[N, mu]=Sum[Z[Nt]*a^Nt, {Nt,0,L}]

I should have written this:

Z[Nt]=Binomial[L/m,Nt]*Product[Binomial[m,n],{n,1,Nt}]*q^Nt 
S[Nt,a]=Sum[Z[Nt]*a^Nt, {Nt,0,L}]

Note: The goal of this claculation is to derive a generalized Langmuir-Freundlich isotherm, as will be clear in a following addendum.

Sorry, it is by no means clear what your problem is:

In[70]:= Z[N] = 
 Binomial[L/m, Nt]*Product[Binomial[m, n], {n, 1, Nt}]*q^Nt
S[N, mu] = Sum[Z[Nt]*a^Nt, {Nt, 0, L}]

Out[70]= (1/BarnesG[2 + Nt])I^(
 Nt (3 + Nt)) m^Nt q^Nt BarnesG[1 - m]^(-1 + Nt)
  BarnesG[2 - m]^-Nt BarnesG[1 - m + Nt] Binomial[L/m, Nt]

Out[71]= \!\(
\*UnderoverscriptBox[\(\[Sum]\), \(Nt = 0\), \(L\)]\(
\*SuperscriptBox[\(a\), \(Nt\)]\ Z[Nt]\)\)

and

n[z_] := z^2;
z = 3;
Table[a[j], {j, 1, n[z]}]

Do[
t[j] = Table[a[z], {z, 1, n[j]}],
{j, 1, 4}]
t[2]
POSTED BY: Hans Dolhaine
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