Introduction to

Process Simulation

 Process simulation is used for the design, development, analysis, and optimization of technical processes Mainly applied to chemical plants and chemical processes, but also to power stations, and similar technical facilities

 Process simulation is a model-based representation of chemical, physical, biological, and other technical processes and unit operations in software. Basic prerequisites are a thorough knowledge of chemical and physical properties of pure components and mixtures, of reactions, and of mathematical models which, in combination, allow the calculation of a process in computers.

 Process simulation software describes processes in flow diagrams where unit operations are positioned and connected by product streams. The software has to solve the mass and energy balance to find a stable operating point. The goal of a process simulation is to find optimal conditions for an examined process. This is essentially an optimization problem which has to be solved in an iterative process.

 Process simulation always use models which introduce approximations and assumptions but allow the description of a property over a wide range of temperatures and pressures which might not be covered by real data. Models also allow interpolation and extrapolation - within certain limits - and enable the search for conditions outside the range of known properties.

Modeling
The development of models for a better representation of real processes is the core of the simulation software. Model development is done on the chemical engineering side but also in control engineering and for the improvement of mathematical simulation techniques. Process simulation is therefore one of the few fields where scientists from chemistry, physics, computer science, mathematics, and several engineering fields work together.

Types of Models
Thermophysical properties like vapor pressures, viscosities, caloric data, etc. of pure components and mixtures properties of different apparatuses like reactors, distillation columns, pumps, etc. chemical reactions and kinetics environmental and safety-related data

 Two main different types of models can be distinguished: Rather simple equations and correlations where parameters are fitted to experimental data. Predictive methods where properties are estimated. The equations and correlations are normally preferred because they describe the property (almost) exactly. To obtain reliable parameters it is necessary to have experimental data which are usually obtained from factual data banks or, if no data are publicly available, from measurements.

Steady state and dynamic process simulation

Initially process simulation was used to simulate steady state processes. Steady-state models perform a mass and energy balance of a stationary process (a process in an equilibrium state) but any changes over time had to be ignored. Dynamic simulation is an extension of steady-state process simulation whereby time-dependence is built into the models via derivative terms i.e. accumulation of mass and energy.

 The advent of dynamic simulation means that the time-dependent description, prediction and control of real processes in real time has become possible. This includes the description of starting up and shutting down a plant, changes of conditions during a reaction, holdups, thermal changes and more. Dynamic simulations require increased calculation time and are mathematically more complex than a steady state simulation. It can be seen as a multiply repeated steady state simulation (based on a fixed time step) with constantly changing parameters.

Multidisciplinary application of process simulation

Use of process simulation

Process development / research gain further insights experimental design and analysis process analysis process synthesis model validation protection of know how

Safety engineering / environmental protection evaluation of reaction states investigation of the runaway of chemical reactions plant behaviour during breakdown calculation of the spreading behaviour dimensioning of safety equipment

Plant engineering detailed design of apparatuses

- thermodynamic design - hydrodynamic design - apparatus dimensions

analysis of start up and shut down behavior cost estimation, cost minimization optimization

Automation and control / Quality assurance design and analysis of control systems development of automation concepts simulators for the training of the operators

Diagnosis definite information on the process identification of causes for certain behavior determination of significant measured variables Process analysis (optimization of existing processes)

Prediction (Prognosis) prediction of the system performance sensitivity analysis process synthesis (design of new processes)

Classification of simulation tools

Flow sheeting simulation tools modeling of processes as networks of material streams streams connected by unit operations models of the unit operations usually available property models usually available little effort, small flexibility

Equation-oriented simulation tools modeling of processes as systems of mathematical equations usually only few detailed models of unit operations available property models are partly available large effort, high flexibility

Classification of solution methods

Sequential modular
the resolution is divided-up into several subsets that are treated sequentially each unit operation solved by an individual subroutine subroutines processed sequentially (successively) similar to an engineer's thinking and working behavior

Equation-oriented
one system of equations describes all unit operations no subroutines system of equations is solved simultaneously

Combination of sequential modular and equation-oriented method

Tools/Method Sequential s Modular

Equation Oriented

Combined

Flowsheeting Software

CHEMCAD Aspen Plus HYSYS PRO II

CHEMCAD Aspen Plus

CHEMCAD Aspen Plus

Equation Oriented Software

Aspen Dynamics gPROMS MathCAD

Structure of a sequential modular flowsheeting program

Approach to the sequential modular method

1. Development of a basic flowsheet of the process connection of the unit operations by mass and energy streams 2. Definition of the input streams 3. Determination of the models of the unit operation blocks output streams of an unit operation are the input streams of the following unit operation iterative calculation of recycle streams

Comparison of the solution methods

Sequential modular method Equation-oriented method

Operational sequence easily Comprehensible exact localization of simulation errors little memory requirements well developed, efficient model for the unit Operations easily extendable convergence problems by processes with many nested recycle streams

applicable for complex processes with many recycle Streams applicable for design specifications and Optimizations high flexibility calculation of simulation on an abstract mathematical level errors are difficult to locate high computing and memory Requirements

Example: Polymerization plant I

Keeping in view the following diagram, highlight the applications of process simulation

Model types

 In the field of process engineering mainly physical-mathematical models are used which are based on balance equations of mass, energy and impulse and phenomenological descriptions.

Classification of Parameters
Model parameters: characteristic parameters of a system (e.g. density) Operating parameter: variable process values (e.g. pressure, temperature) Design parameters: Parameters of process design (e.g. dimensions of apparatus)

Use of Models
Gain of scientific insight Comparison of model and experiment gives information about the theories which form the basis of a model Prediction prediction of an object, which does not exist in reality yet definition of the structure and the design of an object to be realised requirement is a validated model

Diagnosis

identification of the reasons for certain behaviour

reconstruction of values which are not measurable directly

Classification of models

General Aspects of Modeling

There is more than one model for one original What the model represents depends on the point of view of the modeler The best model is most simple and describes the concerned part of the reality most exact. More complexity does not always lead to more precision Every model has to be validated