EASY-FIT is an interactive software system to identify parameters in explicit model functions, steady-state systems, Laplace transformations, systems of ordinary differential equations, differential algebraic equations, or systems of one-dimensional time-dependent partial differential equations with or without algebraic equations. Proceeding from given experimental data, i.e. observation times and measurements, the minimum least squares distance of measured data from a fitting criterion is computed, that depends on the solution of the dynamical system. The software system is implemented in form of a Microsoft Access database running under MS-Windows 95/98/NT/2000. The underlying numerical algorithms are coded in Fortran and are executable independently from the interface. Model functions are either interpreted and evaluated symbolically by a Fortran-similar modeling language, that allows in addition automatic differentiation of nonlinear functions, or by user-provided Fortran subroutines.

EASY-FIT: a software system for data fitting in dynamical systems

http://www.klaus-schittkowski.de/realtime.pdf

Computation of Optimal Feed Rates and Operation Intervals for Tubular Reactors

http://www.optimization-online.org/DB_FILE/2009/11/2461.pdf

Data Fitting and Experimental Design in Dynamical Systems with - User's Guide -

We introduce some methods for constrained nonlinear programming that are widely used in practice and that are known under the names SQP for sequential quadratic programming and SCP for sequential convex programming. In both cases, convex subproblems are formulated, in the first case a quadratic programming problem, in the second case a separable nonlinear program in inverse variables. The methods are outlined in a uniform way and the results of some comparative performance tests are listed. We especially show the suitability of sequential convex programming methods to solve some classes of very large scale nonlinear programs, where implicitly defined systems of equations seem to support the usage of inverse approximations. The areas of interest are structural mechanical optimization, i.e., topology optimization, and optimal control of partial differential equations after a full discretization. In addition, a few industrial applications and case studies are shown to illustrate practical situations under which the codes implemented by the authors are in use.

/pdf/nonlinear-programming-algorithms-software-and-applications-93s9wy6620.pdf

Nonlinear Programming: Algorithms, Software, and Applications

Abstract This review summarizes Russian developments on the most important industrial processes of hydrocarbon feedstock refining according to the data of the last 15–20 years on the kinetics of deactivation of heterogeneous and liquid-phase catalysts under non-stationary conditions. The methodological aspects of the creation and application of kinetic models for the deactivation of heterogeneous and liquid-phase catalysts under non-stationary conditions are considered. It is shown that high efficiency of catalytic technologies is ensured by regulation of hydrodynamic and thermal conditions of industrial processes of gasoline reforming, alkane dehydrogenation, alkylation of benzene with higher alkenes and catalytic dewaxing using kinetic models, which take into account catalyst deactivation.

Mathematical modeling of multicomponent catalytic processes of petroleum refining and petrochemistry

Comment construire un modele mathematique fondamental base sur la chimie de base et sur la cinetique

R. W. Wansbrough

Papers

Modeling chemical reactors