Reports of Modeling of processes in chemistry

Research within the project: Modelling processes in chemistry

Research within the project: Modelling processes in chemistry 

  • Mathematical modelling in blood coagulation; simulation and parameter estimation
    W.J.H. Stortelder, P.W. Hemker, H.C. Hemker
    1997, MAS-R9720, ISSN 1386-3703
    This paper describes the mathematical modelling of a part of the blood coagulation mechanism. The model includes the activation of factor X by a purified enzyme from Russel's Viper Venom (RVV), factor V and prothrombin, and also comprises the inactivation of the products formed. In this study we assume that in principle the mechanism of the process is known. However, the exact structure of the mechanism is unknown, and the process still can be described by different mathematical models. 
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  • Computation of elliptic Fekete point sets
    J.D. Pinter, W.J.H. Stortelder, J.J.B. de Swart
    1997, MAS-R9705, ISSN 1386-3703
    The objective of this work is to provide a methodology for approximating globally optimal Fekete point configurations. This problem is of obvious interest in numerical mathematics and scientific modeling. Following a brief discussion of the pertinent analytical background, Lipschitz global optimization (LGO) is applied to determine --i.e., to numerically approximate-- Fekete point configurations. Next to the optimization approach, an alternative strategy by formulating a set of differential-algebraic equations (DAEs) of index 2 will be considered. The steady states of the DAEs coincide with the optima of the function to be minimized. Illustrative numerical results --with configurations of up to 150 Fekete points-- are presented, to show the viability of both approaches.
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  • Parameter estimation in chemical engineering; a case study for resin production
    W.J.H. Stortelder
    1996, NM-R9610, ISSN 0169-0388
    In this report we present a study on parameter estimation in the field of resin production. The mathematical model of the chemical process contains a set of 12 differential algebraic equations (DAEs) and 16 unknown parameters; 8 series of measurements are available, performed under different initial conditions and at different temperatures. To estimate the unknown parameters we solve the system of model equations and tune the model by varying the parameters in order to fit the solution of the DAEs with the measurements.
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  • Manual of spids, a software package for parameter identification in dynamic systems
    C.T.H. Everaars, P.W. Hemker, W.J.H. Stortelder,
    1995, NM-R9521, ISSN 0169-0388
    This report contains the manual of spIds, version 1.0, a software package for parameter identification in dynamic systems. SpIds is an acronym of simulation and parameter identification in dynamic systems. It can be applied on wide variety of dynamic systems which can be described by a set of ordinary differential equations or differential algebraic equations.
    The manual describes briefly the general principles of the underlying mathematics and the structure of the software package. The preparations for the input are described in detail.
    The documentation of the Graphical User Interface is also quite explicit.

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