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Ottosen, Lisbeth M.

  • Chemistry
  • Computer Science
  • Mathematics


Lisbeth M. Ottosen - DTU Orbit (17/05/14) Lisbeth M. Ottosen - DTU Orbit (17/05/14) Lisbeth M. Ottosen Department of Civil Engineering 118, 056 Denmark [email protected] Phone: 45252260 Job title: Associate professor MSK, Head of Section Section for Construction Materials Department of Geology and Geotechnical Engineering 04/07/03 to 15/05/14 204, 056 Denmark [email protected] Phone: 45252260 Job title: Forskningsadjunkt Arctic Technology Centre, ARTEK 17/01/14 to 17/01/14 Publications: Computing multi-species chemical equilibrium with an algorithm based on the reaction extents A mathematical model for the solution of a set of chemical equilibrium equations in a multi-species and multiphase chemical system is described. The computer-aid solution of model is achieved by means of a Newton-Raphson method enhanced with a line-search scheme, which deals with the non-negative constrains. The residual function, representing the distance to the equilibrium, is defined from the chemical potential (or Gibbs energy) of the chemical system. Local minimums are potentially avoided by the prioritization of the aqueous reactions with respect to the heterogeneous reactions. The formation and release of gas bubbles is taken into account in the model, limiting the concentration of volatile aqueous species to a maximum value, given by the gas solubility constant.The reaction extents are used as state variables for the numerical method. As a result, the accepted solution satisfies the charge and mass balance equations and the model is fully compatible with general reactive transport models. © 2013 Elsevier Ltd. General information State: Published Organisations: Department of Civil Engineering, Section for Construction Materials, Section for Geotechnics and Geology, Faculty of Sciences and Technology, New University of Lisbon, Faculty of Sciences, University of Malaga Authors: Paz-Garcia, J. M. (Intern), Johannesson, B. (Intern), Ottosen, L. M. (

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