.Chemical.Components.Speciation .Chemical.Components.SpeciationMacromolecule speciation in chemical equilibrium
The equilibrium of the conformation reactions of macromolecules can be simplified to the reactions of their selected electro-neutral forms of the selected conformation, because of the law of detailed balance.
The assumptions of this calculation are:
xm |
the probability of macromolecule(of the selected conformation) |
fi = (xi/xm) |
the probalitivy of selected independent subunits forms (of the macromolecule in the selected conformation) |
xs = xm· Π fi = xm· Π (xi/xm) |
the probability of the selected form of macromolecule (composed from selected subunits in the selected conformation) |
us = us° + R·T·ln(xm) + ∑ (ui - R·T·ln(xm)) |
final equation of the equilibrium of electro-chemical potential |
Notations
nT |
total amount of substances in the solution |
nm |
total amount of the macromolecule (of the selected conformation) in the solution |
ns |
amount of the specific form of the macromolecule (of the selected conformation) in the solution |
ni |
amount of the specific form of the i-th macromolecule(of the selected conformation)'s subunit in the solution |
xm = nm / nT |
mole fraction of macromolecule (of the selected conformation) |
xs = ns / nT |
mole fraction of the selected form of the whole macromolecule (composed from selected subunits in the selected conformation) |
xi = ni / nT |
mole fraction of i-th macromolecule(of the selected conformation)'s subunit form |
us° |
base chemical potential of the selected form of the macromolecule (composed from selected subunits in the selected conformation) |
us = us° + R·T·ln(xs) |
chemical potential of the selected form of the macromolecule (composed from selected subunits in the selected conformation) |
ui° = 0 |
base chemical potential of the specific form of the i-th macromolecule(of the selected conformation)'s subunit in the solution |
ui = R·T·ln(xi) |
chemical potential of the specific form of the i-th macromolecule(of the selected conformation)'s subunit in the solution |
For example: If the macromolecule M has four identical independent subunits and each subunit can occur in two form F1 and F2, then the probability of macromolecule form S composed only from four subunits in form F1 is P(S)=P(M)*P(F1)^4.
| Name | Description |
|---|---|
 stateOfMatter | Substance model to translate data into substance properties |
2013-2015 by Marek Matejak, Charles University, Prague, Czech Republic