---
_id: '12402'
abstract:
- lang: eng
  text: In anaerobic technology, pH values are crucial for targeted volatile fatty
    acid production. While pH dynamics can be modeled using the Anaerobic Digestion
    Model No. 1 (ADM1), simulation results may be biased. To address this issue, the
    pH prediction routine of Visual Water, a specialized water chemistry simulator,
    was validated. Unlike ADM1, it accounts for ionic strength and activities while
    also providing an automated uncertainty analysis. The analysis revealed Visual Water
    simulations to better fit measured pH data from acidic solutions in a miniaturized
    stirred-tank reactor.
author:
- first_name: Pascal
  full_name: Kosse, Pascal
  last_name: Kosse
- first_name: Tanja
  full_name: Hernández Rodriguez, Tanja
  id: '52466'
  last_name: Hernández Rodriguez
- first_name: Björn
  full_name: Frahm, Björn
  id: '45666'
  last_name: Frahm
- first_name: Manfred
  full_name: Lübken, Manfred
  last_name: Lübken
- first_name: Marc
  full_name: Wichern, Marc
  last_name: Wichern
citation:
  ama: Kosse P, Hernández Rodriguez T, Frahm B, Lübken M, Wichern M. Comparative Analysis
    of pH Prediction Routines in ADM1 and a Specialized Water Chemistry Simulator.
    <i>Chemie Ingenieur Technik</i>. 2024;96(4):528-534. doi:<a href="https://doi.org/10.1002/cite.202300188">10.1002/cite.202300188</a>
  apa: Kosse, P., Hernández Rodriguez, T., Frahm, B., Lübken, M., &#38; Wichern, M.
    (2024). Comparative Analysis of pH Prediction Routines in ADM1 and a Specialized
    Water Chemistry Simulator. <i>Chemie Ingenieur Technik</i>, <i>96</i>(4), 528–534.
    <a href="https://doi.org/10.1002/cite.202300188">https://doi.org/10.1002/cite.202300188</a>
  bjps: <b>Kosse P <i>et al.</i></b> (2024) Comparative Analysis of PH Prediction
    Routines in ADM1 and a Specialized Water Chemistry Simulator. <i>Chemie Ingenieur
    Technik</i> <b>96</b>, 528–534.
  chicago: 'Kosse, Pascal, Tanja Hernández Rodriguez, Björn Frahm, Manfred Lübken,
    and Marc Wichern. “Comparative Analysis of PH Prediction Routines in ADM1 and
    a Specialized Water Chemistry Simulator.” <i>Chemie Ingenieur Technik</i> 96,
    no. 4 (2024): 528–34. <a href="https://doi.org/10.1002/cite.202300188">https://doi.org/10.1002/cite.202300188</a>.'
  chicago-de: 'Kosse, Pascal, Tanja Hernández Rodriguez, Björn Frahm, Manfred Lübken
    und Marc Wichern. 2024. Comparative Analysis of pH Prediction Routines in ADM1
    and a Specialized Water Chemistry Simulator. <i>Chemie Ingenieur Technik</i> 96,
    Nr. 4: 528–534. doi:<a href="https://doi.org/10.1002/cite.202300188">10.1002/cite.202300188</a>,
    .'
  din1505-2-1: '<span style="font-variant:small-caps;">Kosse, Pascal</span> ; <span
    style="font-variant:small-caps;">Hernández Rodriguez, Tanja</span> ; <span style="font-variant:small-caps;">Frahm,
    Björn</span> ; <span style="font-variant:small-caps;">Lübken, Manfred</span> ;
    <span style="font-variant:small-caps;">Wichern, Marc</span>: Comparative Analysis
    of pH Prediction Routines in ADM1 and a Specialized Water Chemistry Simulator.
    In: <i>Chemie Ingenieur Technik</i> Bd. 96. Weinheim, Wiley (2024), Nr. 4, S. 528–534'
  havard: P. Kosse, T. Hernández Rodriguez, B. Frahm, M. Lübken, M. Wichern, Comparative
    Analysis of pH Prediction Routines in ADM1 and a Specialized Water Chemistry Simulator,
    Chemie Ingenieur Technik. 96 (2024) 528–534.
  ieee: 'P. Kosse, T. Hernández Rodriguez, B. Frahm, M. Lübken, and M. Wichern, “Comparative
    Analysis of pH Prediction Routines in ADM1 and a Specialized Water Chemistry Simulator,”
    <i>Chemie Ingenieur Technik</i>, vol. 96, no. 4, pp. 528–534, 2024, doi: <a href="https://doi.org/10.1002/cite.202300188">10.1002/cite.202300188</a>.'
  mla: Kosse, Pascal, et al. “Comparative Analysis of PH Prediction Routines in ADM1
    and a Specialized Water Chemistry Simulator.” <i>Chemie Ingenieur Technik</i>,
    vol. 96, no. 4, 2024, pp. 528–34, <a href="https://doi.org/10.1002/cite.202300188">https://doi.org/10.1002/cite.202300188</a>.
  short: P. Kosse, T. Hernández Rodriguez, B. Frahm, M. Lübken, M. Wichern, Chemie
    Ingenieur Technik 96 (2024) 528–534.
  ufg: '<b>Kosse, Pascal u. a.</b>: Comparative Analysis of pH Prediction Routines
    in ADM1 and a Specialized Water Chemistry Simulator, in: <i>Chemie Ingenieur Technik</i>
    96 (2024), H. 4,  S. 528–534.'
  van: Kosse P, Hernández Rodriguez T, Frahm B, Lübken M, Wichern M. Comparative Analysis
    of pH Prediction Routines in ADM1 and a Specialized Water Chemistry Simulator.
    Chemie Ingenieur Technik. 2024;96(4):528–34.
date_created: 2025-01-29T13:49:16Z
date_updated: 2025-06-25T12:42:09Z
department:
- _id: DEP4000
doi: 10.1002/cite.202300188
external_id:
  isi:
  - '001169606600001'
intvolume: '        96'
isi: '1'
issue: '4'
keyword:
- Anaerobic Digestion Model No. 1 (ADM1)
- Anaerobic technology
- pH simulation
- Uncertainty assessment
- Visual Water
language:
- iso: eng
page: 528-534
place: Weinheim
publication: Chemie Ingenieur Technik
publication_identifier:
  eissn:
  - 1522-2640
  issn:
  - 0009-286X
publication_status: published
publisher: Wiley
quality_controlled: '1'
status: public
title: Comparative Analysis of pH Prediction Routines in ADM1 and a Specialized Water
  Chemistry Simulator
type: scientific_journal_article
user_id: '83781'
volume: 96
year: '2024'
...
---
_id: '11385'
abstract:
- lang: eng
  text: Accurate pH calculations are essential for scientists across different disciplines
    to design optimal reactor solutions, but they can be arduous to calculate for
    complex acid-base solutions. Visual Water is a powerful software tool that provides
    accurate pH calculations with automated mathematical uncertainty analysis. Its
    workflow is presented and validated using acids and bases, showing a deviation
    of < 0.2 pH units between measured and calculated pH values. This highlights the
    software's reliability, which can help to simplify the work of non-experts in
    water chemistry.
author:
- first_name: Pascal
  full_name: Kosse, Pascal
  last_name: Kosse
- first_name: Tanja
  full_name: Hernández Rodriguez, Tanja
  id: '52466'
  last_name: Hernández Rodriguez
- first_name: Björn
  full_name: Frahm, Björn
  id: '45666'
  last_name: Frahm
- first_name: Manfred
  full_name: Lübken, Manfred
  last_name: Lübken
- first_name: Marc
  full_name: Wichern, Marc
  last_name: Wichern
citation:
  ama: Kosse P, Hernández Rodriguez T, Frahm B, Lübken M, Wichern M. Validation and
    Uncertainty Assessment of a Software‐Integrated Workflow for pH Calculations.
    <i>Chemie Ingenieur Technik</i>. 2023;95(12):1960-1969. doi:<a href="https://doi.org/10.1002/cite.202300082">10.1002/cite.202300082</a>
  apa: Kosse, P., Hernández Rodriguez, T., Frahm, B., Lübken, M., &#38; Wichern, M.
    (2023). Validation and Uncertainty Assessment of a Software‐Integrated Workflow
    for pH Calculations. <i>Chemie Ingenieur Technik</i>, <i>95</i>(12), 1960–1969.
    <a href="https://doi.org/10.1002/cite.202300082">https://doi.org/10.1002/cite.202300082</a>
  bjps: <b>Kosse P <i>et al.</i></b> (2023) Validation and Uncertainty Assessment
    of a Software‐Integrated Workflow for PH Calculations. <i>Chemie Ingenieur Technik</i>
    <b>95</b>, 1960–1969.
  chicago: 'Kosse, Pascal, Tanja Hernández Rodriguez, Björn Frahm, Manfred Lübken,
    and Marc Wichern. “Validation and Uncertainty Assessment of a Software‐Integrated
    Workflow for PH Calculations.” <i>Chemie Ingenieur Technik</i> 95, no. 12 (2023):
    1960–69. <a href="https://doi.org/10.1002/cite.202300082">https://doi.org/10.1002/cite.202300082</a>.'
  chicago-de: 'Kosse, Pascal, Tanja Hernández Rodriguez, Björn Frahm, Manfred Lübken
    und Marc Wichern. 2023. Validation and Uncertainty Assessment of a Software‐Integrated
    Workflow for pH Calculations. <i>Chemie Ingenieur Technik</i> 95, Nr. 12: 1960–1969.
    doi:<a href="https://doi.org/10.1002/cite.202300082">10.1002/cite.202300082</a>,
    .'
  din1505-2-1: '<span style="font-variant:small-caps;">Kosse, Pascal</span> ; <span
    style="font-variant:small-caps;">Hernández Rodriguez, Tanja</span> ; <span style="font-variant:small-caps;">Frahm,
    Björn</span> ; <span style="font-variant:small-caps;">Lübken, Manfred</span> ;
    <span style="font-variant:small-caps;">Wichern, Marc</span>: Validation and Uncertainty
    Assessment of a Software‐Integrated Workflow for pH Calculations. In: <i>Chemie
    Ingenieur Technik</i> Bd. 95. Weinheim, Wiley (2023), Nr. 12, S. 1960–1969'
  havard: P. Kosse, T. Hernández Rodriguez, B. Frahm, M. Lübken, M. Wichern, Validation
    and Uncertainty Assessment of a Software‐Integrated Workflow for pH Calculations,
    Chemie Ingenieur Technik. 95 (2023) 1960–1969.
  ieee: 'P. Kosse, T. Hernández Rodriguez, B. Frahm, M. Lübken, and M. Wichern, “Validation
    and Uncertainty Assessment of a Software‐Integrated Workflow for pH Calculations,”
    <i>Chemie Ingenieur Technik</i>, vol. 95, no. 12, pp. 1960–1969, 2023, doi: <a
    href="https://doi.org/10.1002/cite.202300082">10.1002/cite.202300082</a>.'
  mla: Kosse, Pascal, et al. “Validation and Uncertainty Assessment of a Software‐Integrated
    Workflow for PH Calculations.” <i>Chemie Ingenieur Technik</i>, vol. 95, no. 12,
    2023, pp. 1960–69, <a href="https://doi.org/10.1002/cite.202300082">https://doi.org/10.1002/cite.202300082</a>.
  short: P. Kosse, T. Hernández Rodriguez, B. Frahm, M. Lübken, M. Wichern, Chemie
    Ingenieur Technik 95 (2023) 1960–1969.
  ufg: '<b>Kosse, Pascal u. a.</b>: Validation and Uncertainty Assessment of a Software‐Integrated
    Workflow for pH Calculations, in: <i>Chemie Ingenieur Technik</i> 95 (2023), H.
    12,  S. 1960–1969.'
  van: Kosse P, Hernández Rodriguez T, Frahm B, Lübken M, Wichern M. Validation and
    Uncertainty Assessment of a Software‐Integrated Workflow for pH Calculations.
    Chemie Ingenieur Technik. 2023;95(12):1960–9.
date_created: 2024-04-26T06:52:48Z
date_updated: 2025-06-26T07:50:29Z
department:
- _id: DEP4000
doi: 10.1002/cite.202300082
external_id:
  isi:
  - '001073579300001'
intvolume: '        95'
isi: '1'
issue: '12'
keyword:
- Acid-base equilibria
- Carboxylic acids
- Dissociation constants
- pH calculation software
- Uncertainty assessment
language:
- iso: eng
page: 1960-1969
place: Weinheim
publication: Chemie Ingenieur Technik
publication_identifier:
  eissn:
  - 1522-2640
  issn:
  - 0009-286X
publication_status: published
publisher: Wiley
quality_controlled: '1'
status: public
title: Validation and Uncertainty Assessment of a Software‐Integrated Workflow for
  pH Calculations
type: scientific_journal_article
user_id: '83781'
volume: 95
year: '2023'
...