A.3 Computation of chemical and/or physicalequilibrium

  • Gani, Rafiqul (Project Manager)
  • Jensen, Anne Krogh (Project Participant)
  • Takano, Kiyoteru (Project Participant)
  • Hostrup, Martin (Project Participant)

Project Details


Computation of phase equilibrium (with or without chemical reaction) continues to be an important part of our research effort. This is because in our opinion, phase diagram based design/analysis provide a simple yet accurate way of visualising the operation of processes where phase equilibrium has a significant role. A major effort has been devoted to the computation of simultaneous chemical and physical equilibrium based on a new algorithm (PhD-thesis of Eduardo Perez-Cisneros, 1997). Employing an element-approach, the new algorithm reduces the dimension of the problem, thereby, providing the visualisation of the phase behaviour for multi-component systems in two- or three-dimensional phase diagrams. The new algorithm is also able to compute the presence of "element" reactive azeotropes. A unique feature of the new algorithm is that, the computation of the element-based chemical and physical equilibrium problem is identical to that of computation of component based physical equilibrium problem. CAPEC has earlier developed a collection of robust and efficient physical equilibrium computational modules (such as location of binary azeotropes, SLE and high pressure VLE).
In the area of electrolytes, CAPEC has started a new PhD-level project where issues related to prediction of activity coefficients for calculation of PH and solubility diagrams for mixtures with electrolyte systems are being addressed. Known activity coefficients are being examined for their applicability and the unavailable model parameters are being estimated through a developed parameter estimation program. Since data for many electrolyte systems are limited to a few measured points, a thorough analysis of the sensitivity of the activity coefficient model parameters is being made. Preliminary results from the sensitivity analysis show that not all the model parameters need to be estimated as only a few affects the activity coefficient value.
Effective start/end date01/05/1997 → …


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