Skip to content

Commit

Permalink
updated text
Browse files Browse the repository at this point in the history
  • Loading branch information
mtod92 committed Jan 22, 2024
1 parent 253df2e commit a3892b9
Showing 1 changed file with 9 additions and 9 deletions.
18 changes: 9 additions & 9 deletions paper.md
Original file line number Diff line number Diff line change
Expand Up @@ -80,31 +80,31 @@ In this system, we can see that chemical equilibria consist of nonlinear functio
The algorithm presented here has the advantage of operating on a user-friendly set of equations that is intuitively employed by any user with a basic chemistry knowledge. These equations are solved with an approach equivalent to the Newton search of the logarithmic equations over the logarithm of the variables.

# Mathematical Treatment
In a system with *n* different species $X_{1…n}$, the mass conservation relationship for the $i^{-th}$ species can be stated as the sum over all the species contributions with their relative stoichiometries (*a*). We can define the conservation of mass for species $X_i$ as:
In a system with *n* different species, the mass conservation relationship for the $i^{th}$ species can be stated as the sum over all the species having masses $X_{1…n}$ multiplied by their stoichiometries (*a*). We can define the conservation of mass for the $i^{th}$ species as:
\begin{equation}\label{eq:6}
a_1[X_1] + a_2[X_2] + ... + a_n[X_n] = [X_i]_{tot}
\end{equation}

Or equivalently a summation over the species whose indexes belong to the set N = {1, 2, ..., n}:
Or equivalently a summation over all species taking part of the mass conservation for the $i^{th}$ species, whose indexes belong to the set N:
\begin{equation}\label{eq:7}
\sum_{j \epsilon N} a_j[X_j] = [X_i]_{tot}
\sum_{j \in N} a_j[X_j] = [X_i]_{tot}
\end{equation}

With *a* for a given species that does not take part of a mass conservation relationship being equal to zero.
In order to express such conservation of mass as a linear function of the logarithm of concentrations of the reactants, following the approach by Wall we must first transform the summations to products using the theory of the arithmetic-geometric mean inequality from Passy [@Passy:1972] as applied by Baker [@Baker:1980]. We reorganize \autoref{eq:7} so that the summation over all strictly positive terms *a* and *X* is rewritten as the following:
So that *$a_j \neq 0$* and *$X_j \neq 0$*.
In order to express such conservation of mass as a linear function of the logarithm of concentrations of the reactants, following the approach by Wall we must first transform the summations to products using the theory of the arithmetic-geometric mean inequality from Passy [@Passy:1972] as applied by Baker [@Baker:1980]. We reorganize \autoref{eq:7} so that the summation is rewritten as the following:

\begin{equation}\label{eq:8}
\frac{[X_i]_{tot}}{\sum_{j=1}^n a_j[X_j]} = 1
\frac{[X_i]_{tot}}{\sum_{j \in N} a_j[X_j]} = 1
\end{equation}

Then we “condense” the sum in the denominator of \autoref{eq:8} into a product:
\begin{equation}\label{eq:9}
\sum_{j=1}^n a_j[X_j] = \prod_{j=1}^n \bigg(\frac{a_j[X_j]}{W_j}\bigg)^{W_j}
\sum_{j \in N} a_j[X_j] = \prod_{j \in N} \bigg(\frac{a_j[X_j]}{W_j}\bigg)^{W_j}
\end{equation}

With *W* for a given species *j* part of a mass conservation relationship being equal to:
With *W* for a given species *j* part of a mass conservation relationship for species $i$ being equal to:
\begin{equation}\label{eq:10}
W_j = \frac{a_j[X_j]}{\sum_{p=1}^n a_p[X_p]}
W_j = \frac{a_j[X_j]}{\sum_{p \in N} a_p[X_p]}
\end{equation}

So that \autoref{eq:8} becomes:
Expand Down

0 comments on commit a3892b9

Please sign in to comment.