Next Article in Journal
Integrated Multi-Model Face Shape and Eye Attributes Identification for Hair Style and Eyelashes Recommendation
Previous Article in Journal
Potential Water Recovery from Biomass Boilers: Parametric Analysis
Article

Stabilization of the Computation of Stability Constants and Species Distributions from Titration Curves

Materials and Surface Engineering Group, Institute of Materials Science and Engineering, Chemnitz University of Technology, D-09107 Chemnitz, Germany
*
Author to whom correspondence should be addressed.
Received: 1 April 2021 / Revised: 20 April 2021 / Accepted: 26 April 2021 / Published: 27 April 2021
(This article belongs to the Section Computational Chemistry)
Thermodynamic equilibria and concentrations in thermodynamic equilibria are of major importance in chemistry, chemical engineering, physical chemistry, medicine etc. due to a vast spectrum of applications. E.g., concentrations in thermodynamic equilibria play a central role for the estimation of drug delivery, the estimation of produced mass of products of chemical reactions, the estimation of deposited metal during electro plating and many more. Species concentrations in thermodynamic equilibrium are determined by the system of reactions and to the reactions’ associated stability constants. In many applications the stability constants and the system of reactions need to be determined. The usual way to determine the stability constants is to evaluate titration curves. In this context, many numerical methods exist. One major task in this context is that the corresponding inverse problems tend to be unstable, i.e., the output is strongly affected by measurement errors, and can output negative stability constants or negative species concentrations. In this work an alternative model for the species distributions in thermodynamic equilibrium, based on the models used for HySS or Hyperquad, and titration curves is presented, which includes the positivity of species concentrations and stability constants intrinsically. Additionally, in this paper a stabilized numerical methodology is presented to treat the corresponding model guaranteeing the convergence of the algorithm. The numerical scheme is validated with clinical numerical examples and the model is validated with a Citric acid–Nickel electrolyte. This paper finds a stable, convergent and efficient methodology to compute stability constants from potentiometric titration curves. View Full-Text
Keywords: potentiometric titration curve; Michaelis constant; stability constant; complexation; inverse problems; computation of stability constants; computation of thermodynamic equilibria; optimization; numerical scheme potentiometric titration curve; Michaelis constant; stability constant; complexation; inverse problems; computation of stability constants; computation of thermodynamic equilibria; optimization; numerical scheme
Show Figures

Figure 1

MDPI and ACS Style

Schwoebel, S.D.; Höhlich, D.; Mehner, T.; Lampke, T. Stabilization of the Computation of Stability Constants and Species Distributions from Titration Curves. Computation 2021, 9, 55. https://0-doi-org.brum.beds.ac.uk/10.3390/computation9050055

AMA Style

Schwoebel SD, Höhlich D, Mehner T, Lampke T. Stabilization of the Computation of Stability Constants and Species Distributions from Titration Curves. Computation. 2021; 9(5):55. https://0-doi-org.brum.beds.ac.uk/10.3390/computation9050055

Chicago/Turabian Style

Schwoebel, Stephan D., Dominik Höhlich, Thomas Mehner, and Thomas Lampke. 2021. "Stabilization of the Computation of Stability Constants and Species Distributions from Titration Curves" Computation 9, no. 5: 55. https://0-doi-org.brum.beds.ac.uk/10.3390/computation9050055

Find Other Styles
Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Article Access Map by Country/Region

1
Back to TopTop