Objectives of the Presentation To introduce the basic chemical computing software Give a primary insight of each of these widely used quantitative tools To help you practice better chemical engineering Help in the decision making process relating to which of these quantitative tools best fit the indented purpose Stimulate an appreciation for chemical computing software

Introduction Every industrial chemical process is designed to produce economically a desired product To analyze the behaviour of a chemical process, a mathematical representation of the physical and/or chemical phenomena occurring is required.

Introduction Contd. Such a mathematical representation constitutes the model of the system The activities leading to the construction of the model is referred to as modelling Computers are valuable tools that enable progressive, far-reaching chemical engineering in modelling of chemical processes

Introduction Contd. Programming software system often used in solving chemical process models include: ASPEN PLUS EXCEL OPEN OFFICE MATLAB Mathematica Polymath MathCad C/C++ FORTRAN

Introduction Contd. Application areas include (but are not limited to) Material and energy balances Thermodynamics Fluid flow Heat transfer Mass transfer Reaction kinetics (including biokinetics) Reactor design and reaction engineering Process design Process control

Microsoft Excel there are open source options which are available to everyone. obtainable in every computer system within the Microsoft Office package. Commonly available spreadsheet tools which is relatively easy to learn and apply. Excellent tool for and not so small problems.

Microsoft Excel contd. Visual Basic Application (VBA) a programming environment that comes with Excel deeply enriches the proficiency of basic Excel spreadsheets Visual Basic Application (VBA) executes its instructions inside MS excel. So by default it inherits the current excel object library and application command. Excel with VBA are utilized in the process industry adding to its appeal VBA is available on systems running Microsoft operating systems and Mac OS.

C/C++; Python; Java; Fortran C/C++ and FORTRAN are compiler-based programming languages. Very powerful but requires good software development, experience and expertise in numerical methods Courses that deal with them must devote large amounts of time to learning the language itself rather than emphasizing problem solving.

Mathematica and MathCad They both present robust built-in methods for solving many common problem types They offer user-friendly interfaces. They are mainly suitable for illustrative problem solving such as performing analytical differentiation or integration and solving differential equations. Literatures are widely available that offer solving chemical engineering problem using MATLAB. Rarely applied in the process industry.

Matrix Laboratory (MATLAB) The most popular of the “proprietary” packages MATLAB presents solid built-in methods for solving many common problem types MATLAB offers a user-friendly interface. Literatures that offer solving chemical engineering problem using MATLAB are widely available. MATLAB is rarely applied in the process industry

PolyMath PolyMath is a specific software package with basis in academia. It is especially suitable for numerous chemical engineering applications Presently there is insufficient literature using PolyMath in chemical engineering applications

ASPEN PLUS It is a commercialized detailed Environment Really good and extremely powerful process simulator The physical properties of many components are saved in a database that users can access An overkill for basic types of modelling problems Requires a steep learning curve Readily applied in the process industry

Comsol Multiphysics The COMSOL multiphysics is a commercial solver and enables simultaneous computation of multiple physics. fluid flow in pipes, momentum transfer an heat transfer models can be developed for the same object and solved simultaneously. Adept to solve real problems that go beyond the simple 1D such as partial differential equations (PDE) Effective in solving, diffusion, diffusion with reaction, steady and unsteady processes consideration and mass transfer problems in 2D and 3D. its user friendly modeling interface and versatility can be extended to fluid-structure simulation.

Comsol Multiphysics contd. Its graphical user interface minimizes the possibility of computer errors. Comsol Multiphysics program comes in many modules. Among various commercial computational fluid dynamics (CFD) software that is available in the current market, the choice of cosmol multiphysics has been preferable. Connections with MATLAB are made with the module LiveLinkTM.

Common source of misconceptions in expressing software use “ Model to Data not “Data to Model” Improper rigorous validation of the formulated model “If you don’t program the method, you haven’t really understood the problem.”

Knowledge shared is everything. Knowledge kept is nothing. One final note Knowledge shared is everything. Knowledge kept is nothing. — Richard Beere, Abbot of Glastonbury (1493 – 1524)

Many thanks for your time