Final
program
(revised October 6th, 2010) |
The Spencer Group Inc.
P.O. Box 393
Trumansburg, NY 14886
Voice: 607-387-4038
Fax: 607-387-4039
Info: Email website
REGISTRATION FORM |
12th Annual
Computational Thermochemistry Workshop
October 12th to 14th, 2010
held
at
Highland
Lodge
5176 Indian Fort Rd.
Trumansburg, NY
presenting
FactSage
(2 days)
and
ChemApp
& SimuSage (1 day) |
|
|
|
INSTRUCTORS
FactSage:
Christopher BALE, Eve BÉLISLE, Philip
SPENCER
ChemApp, ChemSheet & SimuSage:
Stephan PETERSEN
ADMINISTRATION
Gwen SPENCER
|
|
FactSage Workshop Program
Tuesday and Wednesday, October 12th and 13th |
The format is different from previous years.
Day 1 (Tuesday)
Regular Workshop : on the regular features of FactSage 6.2.
Day 2 (Wednesday morning)
Applications Workshops selected from :
Processing Workshop : on the use of FactSage 6.2 in high temperature chemical processing.
Sessions: 1) Combustion & Heat Balances 2) Non-Ferrous Metallurgy & Slags/Silicates 3) Ferrous Metallurgy
Alloy & Alloy Design Workshop : on the use of FactSage 6.2 in Alloy Design.
Sessions: 1) Alloys & Alloy Design (Fe, Mg, Al) 2) Metal Treatment 3) Solidification.
Laptop
Computers
Participants are encouraged to bring their own laptops and we will
load it with the complete FactSage package (full software and database
access good for 3 days). FactSage runs on a PC operating under Microsoft
Windows 98, 2000, Millennium, XP, Vista and 7.
If you are using an NT-based system (2000, XP, Vista, 7) make sure you
have the 'Administrator privileges' to access the Windows and systems
directories - this is required for the FactSage installation program.
The PC must have at least 256 MB RAM and 1 GB free disk space.
It is recommended that the PC be at least Pentium 200 MHz.
Case Studies
On the Wednesday afternoon case study discussions, we will be looking at how one goes about using FactSage to handle specific industrial problems. You are invited to send us details of your interests and situations that you would like us to discuss in the classroom. It could be a very specific question ('Can you calculate and plot the vapor pressure and dominant volatile species in the range 1000 - 2000 C for the system ...?') or a general request ('How do go about creating a database for M.. alloys?'). If possible please send us details when you register so that we have time to plan and prepare.
|
| |
| FactSage
WORKSHOP
Tuesday, Oct. 12, 2010 |
| |
|
| 8:30
a.m. |
Taughannock
Farms Inn – Caravan led by P. Spencer
leaves for Highland Lodge…follow or catch a ride. |
| 9:00 |
Welcome
(P. Spencer) |
| 9:15 |
Overview of FactSage (C. Bale) |
| 10:30 |
(Coffee) |
| 10:45 |
FactSage browser: (C. Bale & E. Bélisle)
- phase diagrams
- databases
- documentation
View Data:
- compound databases, tables and graphs
- solution databases, phases
Reaction:
- properties of a species
- balanced chemical reactions
- chemical equilibria, partial pressures
- adiabatic reactions, heat cycles
- spreadsheets and figures
- ions, aqueous solutions and plasmas
|
| 12:15 |
(LUNCH) |
| 1:30 p.m. |
Equilib: (C. Bale & E. Bélisle)
- introduction, Gibbs energy minimization
- simple compound and ideal gas calculations
- Reactants, Menu and Results Windows
- V constrained, adiabatic, etc. calculations
- solutions - slags, alloys
- Introduction to the advanced features of Equilib
|
| 3:00 |
(Coffee) |
| 3:15 |
Phase Diagram (C. Bale & E. Bélisle)
- classical binary diagrams
- predominance area diagrams
- isopleths
- reciprocal systems
- classical Gibbs ternary phase diagrams
- introduction to polythermal projections
- Figure module |
| 5:00 |
(END) |
| 6:00 |
Taughannock
Farms Inn – Cocktails |
| 7:00 |
Taughannock
Farms Inn – Dinner |
|
| FactSage Workshop Day #2 - Application Workshops
Wednesday, Oct. 13, 2010 |
| |
|
|
| 8:30
a.m. |
Taughannock
Farms Inn – Caravan led by P. Spencer
leaves for Highland Lodge…follow or catch a ride. |
| |
Applications Workshops |
| |
Processes |
Alloys & Alloy Design |
| |
SELECTED FROM : |
| 9:00 |
Combustion & Heat Balance,
Oxides and Pyrometallurgy,
Ferrous Metallurgy
(C. Bale & E. Bélisle) |
Alloy Design (Fe, Mg, Al),
Metal Treatment,
Solidification and Thermodynamics
( C. Bale & E. Bélisle) |
| 10:30 |
(Coffee) |
| 10:45 |
Processes (continued) |
Alloys & Alloy Design (continued) |
| 12:00 |
(LUNCH) |
| 1:30 |
FactOptimal (C. Bale, E. Bélisle)
This is a completely new program that computes optimal conditions for material and process design by coupling FactSage with the Mesh Adaptive Direct Search (MADS) algorithm for nonlinear optimization.
For example, in the multicomponent system LiCl-NaCl-KCl-RbCl-CsCl-MgCl2-CaCl2-SrCl2-BaCl2 system one can employ FactOptimal to locate the composition that has the global minimum temperature on the liquidus. To perform such a search 'by hand' in this 9-component system would require thousands of calculations over a huge grid of compositions and it would be extremely time-consuming. With FactOptimal approximately 500 calculations (~1.5 hours) were performed to find the minimum.
FactOptimal can also optimize a combination of properties. For instance, one could search for alloys within a given composition range, with a liquidus temperature below XºCelsius, with a desired freezing range, with a maximum or minimum amount of precipitates after annealing at YºCelsius, with a density or shrinkage ratio within a given range, etc. One could also search for optimal annealing or rolling temperatures.
For example, in the alloy AZ91 + Y (Al-Mg-Mn-Si-Zn-Y), given constraints of composition and cost FactOptimal can
1. maximize the total amount of Al3Y in the Mg matrix,
2. minimize the liquidus temperature, or
3. minimize the total cost, etc.
Introduction to the methodology
- Equilib -> XML -> FactOptimal
Applications
- maximize adiabatic T in O2-CH4, Air-CH4-C2H6
- minimum liquidus in ternary salt
etc. |
| 2:30 |
Case
Studies (C. Bale)
- bring your own problems for us to solve together
- specific industrial applications |
| 3:00 |
(Coffee) |
| 3:30 |
Case
Studies - (continued) |
| 5:00 |
(END of FactSage Workshop) |
|
| ChemApp
and SimuSage Workshop Program
Thursday, Oct. 14, 2010 |
| |
|
| 8:30
a.m. |
Taughannock
Farms Inn – Caravan led by P. Spencer
leaves for Highland Lodge…follow or catch a ride. |
| 9:00 |
ChemApp-The Thermochemistry Library for
your Software
(S. Petersen)
- Introduction
- Examples of ChemApp applications |
| 10:15 |
(Coffee) |
| 10:45 |
SimuSage-The
Component Library for Rapid Process Modelling
(S. Petersen)
- Introduction
- Examples of SimuSage applications
- Basic Delphi concepts: classes, objects, properties,
methods, events, visual programming
- Basic SimuSage concepts: streams, stream types, materials,
etc. |
| 12:00
|
(LUNCH) |
| 1:30
|
SimuSage
Hands-on session (S. Petersen)
- Basic tasks 1: adding streams and reactords, assembling
a simple process simulation |
| 2:45 |
(Coffee) |
| 3:00 |
SimuSage
Hands-on session, continued (S. Petersen)
- Basic tasks 2: mixing and splitting streams
- Advanced tasks: using event handlers, iterators, adding
graphical output, improving the process simulation |
| 4:15 |
ChemApp & SimuSage
(S. Petersen)
- Q&A, Discussion of potential applications |
| 4:50 |
Closing
Remarks (P. Spencer) |
| 5:00 |
(END
of workshop) |
|
|
|