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SIMULATION TOOLS APPLIED TO CHEMICAL ENGINEERING

• Table of Contents
• Introduction
• Process Simulation tools
• Computational Fluid Dynamics (CFD) tools
• Other Particular Software
• Example Programs
• Metsim
• SolidWorks
• Floworks
• Visimix

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1. INTRODUCTION

• The development of new industrial processes
  requires the solution of several unknown or
  expensive problems resulting from the scaling up,
  such as the impurities behaviour in a continuous
  run, the optimum equipment design, the better
  fluid distribution, the pressure losses in
  different equipments, the operators training,
  etc. These problems shall be resolved with the
  high reliability and less costs as possible
  before the industrial plant installation.
•  
• To solve these problems it is necessary to run
  the process either in pilot plants or to
  construct prototypes, but this way is too
  expensive and normally very slow. Computer
  simulation applications can be used as a
  complementary development tool that in many cases
  lead to accurate solutions in shorter time and
  with much less consumption of resources. These
  computational tools are not used aiming to
  substitute traditional ones, but have
  demonstrated that can be a helpful complement in
  technological development and design engineering.
  
• The simulations tools can help to resolve several
  of these problems, with low cost, high
  reliability and normally in less time. Otherwise
  these tools can help to the process engineer to
  understand what happen, and what are the
  problematic points in the whole process, or in a
  particular equipment.
•  
• Different simulation tools can be used to
  simulate biotreatment and hydrometallurgical
  processes for engineering purposes. These tools
  can be classified in three groups depending on
  the problem that are going to be resolved
• ? Process Simulation tools.
• A computational fluid dynamics (CFD) tools.
• Other particular simulation software.

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2. PROCESS SIMULATION TOOLS

• The main objective of these kind of simulators is
  to predict the detailed behaviour of process
  units and manufacturing plants. They can also
  assist engineers to improve their work by
• Optimizing the design and performance of product
  assets
• Increasing throughput and yield, improving
  quality, and reducing energy costs
• Responding more quickly to unexpected events or
  changes in customer demand
• Managing the profitability of operations in
  real-time.
• It is possible to find several process
  simulators. In process engineering two types of
  simulations tools are used
• ?Steady-State Simulators Or Static simulators.
  Typically used in process design, they simulate
  the process at steady state conditions, usually
  at the design operating conditions. In this kind
  of tools Time is not a variable.
• Dynamic models consider time as a variable and
  simulate the process over a period of time. A
  dynamic simulation can be used to estimate or
  illustrate the response, over time, to a change
  in the process.

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2.1 Steady State Process Simulation tools

• The steady state simulation tool produce a static
  simulation, which typically used in process
  design, to simulate the process at steady state
  conditions, usually at the design operating
  conditions. This simulator dont use Time as
  variable.
• These simulation tools allow the engineer to do
  easily and strictly mass balance and energy
  balance for a high variety of chemical and
  petrochemical processes. Equipment and instrument
  design, plant design, capital costs, and
  technical evaluations are all dependent on such
  calculations.
• All of this tools contains
• A Physical and chemical properties Data Base for
  several elements and compounds, and different
  methods to calculate the properties of mix.
• A Drawing tool, which can help to produce the
  Process Flow Diagrams (PFD).
• A Pre-modelled unit operation like abortion
  columns, heaters, reactors, etc.
• There are several different software for the
  steady state process simulation as
• - VMG Sim
• - Aspen plus
• - Metsim
• - Chemcad
• - Others
• Metsim will be studied in detail next because it
  is the world's leader software in biotreatment
  and Hydrometallurgical process design.

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2.2 Dynamic Process Simulation tools
Dynamic simulation tools consider time as a
variable and simulate the process over a period
of time. A dynamic simulation can be used to
estimate or illustrate the response, over time,
to a change in the process. This technology is
commonly used for design and revamp studies,
operator training, testing of DCS configurations
and the development of operating
procedures. Several of the steady state software
tools have an especial module to produce the
dynamic simulation of the process. For example
Aspen Plus has the module Aspen DMCplus for this
simulation. There are another tools typically
develop for the dynamic simulation, for example
Ecosimpro. This kind of dynamic simulators are
not only devoted to biotechnology and
hydrometallurgy. Normally they are powerful
mathematical tools capable of modelling any kind
of dynamic system represented by
differential-algebraic equations (DAE) or
ordinary-differential equations (ODE) and
discrete events.
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3. COMPUTATIONAL FLUID DYNAMICS (CFD) TOOLS

• Computational Fluid Dynamic (CFD) simulation
  software has been used for more than twenty years
  in the aerospace and automobile industries, but
  it is recently being applied to new industry
  fields where heat transfer and fluids
  distribution problems are present.
•  
• CFD is based on finite elements calculations. The
  simulation software divides the 3D surface in
  discrete cells creating a mesh. The software
  creates and calculates the NavierStokes
  equations for every cell within the mesh starting
  from defined boundary conditions. It is possible
  to define calculation objectives, for instance
  pressure, temperature, and flow velocity, at
  selected sites of the simulated volume. These
  objectives are also used convergence criteria for
  calculations.
•  
• The following analyses can be performed
• 2D and 3D analysis of Newtonian fluids
• External and internal flows
• Steady-state and transient-state flows
• Compressible and non-compressible flows
• Laminar, turbulent and transitional flow regimes
• Flows with vortex
• Multicomponent flows
• Heat transference effects
• Gravitational effects.
• There are several different CFD software as
• - Fluent
• - Floworks
• - Flow Science

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4. OTHER PARTICULAR SOFTWARE

• There are a lot of software packages which can
  help the engineers to develop their work more
  effectively and with more quality, reducing cost,
  saving time and reducing risk. These are
  particular tools for specific calculations as
• Visimix The product enables the chemical and
  process engineers to visualize mixing processes
  and to calculate the most important process
  parameters for single- and two-phase systems --
  power consumption, circulation rates, local
  concentrations of solutes and suspended
  particles, drop size, concentrations of reactants
  in chemical reactors, etc.
• Chemcad Dcolumn Dynamic Distillation Control
  Simulation Software, which can perform
  steady-state simulation, equipment design, and
  many other type of analysis.
• Solidwork A 3D drawing tool, perfectly
  connected with AutoCad and Floworks, helping in
  the drawing of special equipment or group of
  equipments, in which is important a review of the
  three dimensions for construction.
• Sulphuric Is an engineering software package
  for design and simulation of plants producing
  sulphuric acid, oleum, liquid SO3,
  chlorosulphonic acid etc. This software is used
  for design of new plants as well as for
  simulation/analysis of existing plant
  performance. The capability of this software
  ranges from working out complete material
  energy balances for specified plant configuration
  to doing detail process design/performance
  analysis simulation of various process
  equipment used in a sulphuric acid plant.
• MTData is a software/data package for the
  calculation of phase equilibrium in
  multicomponent multiphase systems using, as a
  basis, critically assessed thermodynamic data
• Visimix and Solidwork are going to be studied in
  detail next, as examples of other types of
  software.

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5. EXAMPLE PROGRAMS

• An example of each type of simulation tools are
  going to be detailed below, in order to give an
  idea about the possibilities of these software.
  The software to be exposed are
• Metsim As an example of process simulation
  tool.
• SolidWorks as an example of other useful
  programs, and also because is the starting point
  for the Floworks simulator.
• Floworks As an example of CFD tool.
• Visimix As other program with special
  hydrometallurgy technology design interest
• In order to make a practical presentation, a
  single case will be used to explain the features
  and way to proceed with the different tools
• EXAMPLE
• ? A sulphuric acid solution mixed with limestone

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A) METSIM

• METSIM is a most popular tool for the simulation
  of unit operation and flowsheet in
  hydrometallurgical industry because METSIM can
  simulate a wide variety of chemical processes.
  The generic unit operation modules with chemistry
  and process controls can quickly model complex
  flowsheets for mass and energy balances.
  Empirical, equilibrium, kinetic or other data can
  be added in tabular or equation form to tune the
  model to accurately predict process performance.
  Once steady state models are functioning, they
  can be converted to dynamic models for complete
  process analysis
• EXAMPLE
• FIST PART A 10 m3/h of sulphuric acid solution
  (5 g/l H2SO4) neutralised with limestone at pH
  4
• The reaction produced is H2SO4 Ca(OH)2 solid
  ? CaSO4 solid H2O
• ?SECOND PART Separation by filtration of the
  solid (30 moisture) and liquid in the final
  solution.

START
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METSIM
Step 1) Defined the Component data Base
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METSIM
Step 1) Defined the Component data Base
Select the chemical elements that are going to be
studied in the proposed process.
In the example ? H, S, O and Ca.
And then OK
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METSIM
Step 1) Defined the Component data Base
Search in the table all the components engaged.
In the example ? Ca(OH)2, CaSO4, H2O and H2SO4
If a component is not present in the table is
possible to created
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METSIM
Step 2) Draw the flow Diagram
Select the equipment an pass them to the drawing
area. In the example an agitator reactor and a
belt filter.
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METSIM
Step 2) Draw the flow Diagram
Draw the stream lines.
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METSIM
Step 3) Define the Inlet Flow Composition
Select the inlet streams an define the
composition and the flow by clicking in the line
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METSIM
Step 3) Define the Inlet Flow Composition
Do the same with the other inlets
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METSIM
Step 4) Define the Equipment
Define the boundary conditions of the all
equipments, as chemical reactions,
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METSIM
Step 4) Define the Equipment
Define the boundary conditions of the all
equipments, as chemical reactions,
cake moisture
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METSIM
Step 5) Define the process controllers
Introduce controllers in the diagrams in order to
fix a pH or a element or component content in the
outlet stream etc.
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METSIM
Step 6) Run The Experiment
First equipment by Equipment, and then all
section.
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METSIM
Step 7) Show the results
Is possible to see stream by stream, all streams,
export the results to Excel, etc.
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METSIM
Step 7) Show the results
Also METSIM calculates the design of the
equipments
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Start Simulation Tools
Repeat Metsim Presentation
Go to the next Presentation
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B) SOLIDWORKS

• SOLIDWORKS is mechanical design automation
  software that takes advantage of the familiar
  Microsoft Windows graphical user interface.
• This tool makes it possible for mechanical
  designers to quickly sketch ideas, experiment
  with features and dimensions, and produce models
  and detailed drawings.
• EXAMPLE
• FIST PART Draw the neutralization tank with the
  dimensions obtained in Metsim simulation (2.5 m
  Diameter x 3 m Height)
• ?SECOND PART Draw Inlet and oultet pipes.

START
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SOLIDWORKS
Step 1) Draw base sketch
Open a new part drawing
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SOLIDWORKS
Step 1) Draw base sketch
Select the best plane to draw the sketch. In the
example Top plane
Situate this plane in parallel view to screen
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SOLIDWORKS
Step 1) Draw base sketch
Draw the desired sketch in this plane. In the
example a circle
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SOLIDWORKS
Step 1) Draw base sketch
Fix the dimensions of this drawing. In the
example Diameter 2,5 m
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SOLIDWORKS
Step 1) Draw base sketch
Finish the sketch
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SOLIDWORKS
Step 2) Draw the base sketch in 3D
Convert the 2D sketch drawing into 3D. In the
Example the Height of the tank is 3 m
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SOLIDWORKS
Step 2) Draw the base sketch in 3D
Mark the tank thickness
Empty the inlet part of the drawing.
Open faces should be selected in the drawing.
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SOLIDWORKS
Step 3) Draw the details
Draw all internal details of the tank, as for
example, the hole for the outlet pipe (250 mm)
at 500 mm of the top.
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SOLIDWORKS
Step 4) Draw all the pieces
Save the draw, and open new part in order to draw
other individual pieces. In the example,
Inlet and Outlet pipes
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SOLIDWORKS
Step 5) Assemble all the solid pieces
Open New Assemble.
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SOLIDWORKS
Step 5) Assemble all the solid pieces
Insert all pieces to connect, one by one.
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SOLIDWORKS
Step 6) Finish the Assemble
Locate the pieces into the appropriate place.
This operation need to define a correct
relationships between pieces.
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SOLIDWORKS
Step 6) Finish the Assemble
Is possible to obtain different views of this
tank.
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SOLIDWORKS
Step 7) Other Solidworks Possibilities
Once the piece is drawing, Solidworks gives a lot
of possibilities to work with, for example to
obtained the construction drawings of the inlet
pipe.
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Start Simulation Tools
Go to the next Presentation
Repeat Solidworks Presentation
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C) FLOWORKS

• FLOWORKS offers fundamental fluid flow analysis
  capabilities such as internal and external steady
  state flow, incompressible and compressible flow,
  Heat Transfer within and between fluids and
  solids
• FloWorks is based on SolidWorks 3D drawing,
  analyzes the model geometry and automatically
  generates a Computational Domain in the shape of
  a rectangular prism enclosing the model. The
  computational domains boundary planes are
  orthogonal to the models Global Coordinate
  System axes. For External flows, the
  computational domains boundary planes are
  automatically distanced from the model. For
  Internal flows, the computational domains
  boundary planes automatically envelop either the
  entire model (if Heat Transfer in Solids is
  considered) or the models flow passage only (if
  Heat Transfer in Solids is not considered).
  FloWorks discretizes the time-dependent
  Navier-Stokes equations and solves them on the
  computational mesh.
• Once the calculation finishes, it is possible to
  view the saved calculation results through
  numerous FloWorks options in a customized manner
  directly within the SolidWorks interface (Cut
  Plots, Surface Plots, Isosurfaces, Flow
  Trajectories, and others). FloWorks also allows
  you to export the results to Microsoft Excel,
  ASCII files, and Microsoft Word for additional
  processing.
• EXAMPLE
• FIST PART Using the reactor draw with solid
  works, define the inlet flow ? H2SO4 10 m3/h
  an limestone 38 Kg/h
• ?SECOND PART Show the results.

START
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FLOWORKS
Step 1) Adapt Solidworks Drawing
Open SolidWorks drawing, and close them adding
covers, in order to limited the computational
Domain
Add covers in inlet pipes, outlet pipe and top of
the reactor
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FLOWORKS
Step 1) Adapt Solidworks Drawing
Make the covers transparent, in order to can see
the inlet part of the tank
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FLOWORKS
Step 2) Start Floworks New Project
Start a floworks project base on this tank drawing
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FLOWORKS
Step 2) Start Floworks New Project
Follow the instructions, and complete the forms.
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FLOWORKS
Step 2) Start Floworks New Project
The computational Domain appears as a cube.
Introduce the project boundary conditions
Mark the Inlet surface
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FLOWORKS
Step 2) Start Floworks New Project
Define the rest of the boundary conditions. 38
Kg/h inlet in the other pipe and atmospheric
pressure in the outlet pipe
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FLOWORKS
Step 3) Start the Simulation
First of all the program create a Mesh,
determining the number of cells in which the
Navier-Stokes equations are going to be resolved.
When the mesh is finish, is possible to see a
detail of this mesh
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FLOWORKS
Step 3) Start the Simulation
During the calculations is possible to control
several results
After the mesh creation the program start to
calculate automatically.
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FLOWORKS
Step 4) Showing the Results
Once the Solver is finish, is possible to load
and obtain different results.
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FLOWORKS
Step 4) Showing the Results
Represent these type of drawings for Pressure,
Velocity, Temperature, Density, Mass Composition
etc.
Also gives the possibility to obtain all the
values, as average pressure, maximum velocity
etc., for a surface or point directly in
Floworks or in Excel table
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Start Simulation Tools
Go to the next Presentation
Repeat Floworks Presentation
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D) VISIMIX

• VISIMIX is a software for technical calculations,
  analysis, improvement, scaling-up and development
  of mixing processes and equipment based on
  mathematical simulation.
• This software make that the chemical and process
  engineers can to visualize mixing processes and
  can calculate the most important process
  parameters for single and two-phase systems as
  power consumption, circulation rates, local
  concentrations of solutes and suspended
  particles, drop size, concentrations of reactants
  in chemical reactors, etc.
• The program presents the data on the actual
  dynamic characteristics of mixing equipment, and
  a wide set of data on local flow velocities,
  intensities of turbulence, micro-mixing, etc.,
  that are required for mathematical modelling of
  different unit operations.
• VisiMix input consists of data on mixing
  equipment and properties of the media.
• EXAMPLE
• FIST PART Calculate the time needed to mix two
  inlets ? H2SO4 10 m3/h an limestone 38 Kg/h

START
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VISIMIX
Step 1) Define new project
Create a new project in Visimix and save it.
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VISIMIX
Step 1) Define new project
Select the tank type, an fill the form with the
tank characteristics.
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VISIMIX
Step 1) Define new project
Select the Baffles type, number and geometry.
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VISIMIX
Step 1) Define new project
Select the impeller type, the geometry, fill in
the blanks.
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VISIMIX
Step 1) Define new project
An define the average characteristic, as density
and viscosity, of the solution to be agitated .
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VISIMIX
Step 2) Start the calculations
Select the desired type of calculations depending
on the case. In the example Time of complete
dissolution .
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VISIMIX
Step 2) Start the calculations
Fill the required properties for solid and liquid
phases to be mixed .
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VISIMIX
Step 2) Start the calculations
Then some chemical characteristics are needed .
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VISIMIX
Step 3) Obtain the results
If the agitation is not enough an error message
could be obtained
The program shows the objective time
automatically.
Other results as hydrodynamic characteristics are
also obtained
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Start Simulation Tools
Go to the next Presentation
Repeat Visimix Presentation