# Presentation: 223362

## Fluid Properties for New Technologies: Connecting Virtual Design with Physical Reality

- A Process Manufacturing Perspective

*Paul Mathias*
*Aspen Technology, Inc.*

- June 29, 2000

## Simulation & Optimization

- _[Simulation & Optimization](slide8.xml)_

**Oper. Training**

**Physical Properties**

**OnLine**

**Physical Properties**

**Vertical Applications**

## Process Design Modeling Vs. Chemical Plant Component 

**Process Design Modeling Vs. Chemical Plant Component **

**Process Design**

**Target**

***Macroscopic***

***Scale***

***Microscopic***

***Scale***

**Molecular**

**Modeling**

**Molecular**

**Modeling**

**Computational**

**Fluid**

**Dynamics**

**Computational**

**Fluid**

**Dynamics**

**Process**

**Integration**

**Technology**

**Process**

**Integration**

**Technology**

***Entire***

***Processes/Sites***

***Individual***

***Unit Operations***

***Chemical***

***Species***

**Spreadsheet**

**Models**

**Spreadsheet**

**Models**

**   ****Process**
**Simulators**

## Process Design Modeling Vs. Chemical Plant Component 

**Process Design Modeling Vs. Chemical Plant Component **

**Process Design**

**Target**

***Macroscopic***

***Scale***

***Microscopic***

***Scale***

**Molecular**

**Modeling**

**Molecular**

**Modeling**

**Computational**

**Fluid**

**Dynamics**

**Computational**

**Fluid**

**Dynamics**

**Process**

***Entire***

***Processes/Sites***

***Individual***

***Unit Operations***

***Chemical***

***Species***

**   ****Process**
**Simulation**

## Integration of Molecular Modeling, Computational Fluid Dynamics and Process Simulation 

- Industry tendency toward generalists rather than specialists
- Education and training in the use and applicability of the tools
- Ease of use of tools
- Integration success stories

## “Fluid” Properties have an Excellent Success Record

- Critical data evaluation (e.g., NIST Chemistry WebBook)
- Model development (broad cooperative effort)
- Correlation development (e.g., DIPPR)
- Benefit of _standardization_

- ... but the effort has been largely restricted to petroleum, petrochemicals and gas processing, which I will refer to as “conventional” systems

## Comments on Status of Properties for “Conventional” Systems

- Education/training is a big problem
- Reduction/disappearance of central engineering groups
- Companies pride themselves on having generalists rather than specialists
- Companies don’t understand issues in detail
- General software versus specific applications
- Uncertainty analysis
- Prediction of quantitative effect on final design elusive
- Great value in identifying weaknesses in data
- Need for transport properties

## Comments on Status of Properties for “Conventional” Systems - Continued

- Molecular modeling for property predictions
- Prediction of condensed-phase properties is weak
- Just a more sophisticated data-fitting exercise?
- Role for molecular modeling may be to understand trends
- Hybrid models
- Weak need for new correlational models
- Software
- Exciting opportunities for on-line applications, soft sensors, state estimation for control, etc.
- Open architecture (Global CAPE Open) and the Internet opens the field to new players
- Database
- Many on-going efforts

## “The ability to reduce everything to simple fundamental laws does not imply the ability to start from those laws and reconstruct the universe.”Philip W. Anderson "More Is Different,"  Science Magazine (1972)

**Notes:**
We’ll begin today with an overview of the company and follow that with a discussion of what Enterprise Optimization consists of.  We’ll then review AspenTech’s overall solution offerings and then determine where we go from here.

## “Unconventional” Areas

- Electrolytes
- Polymers (and electrolytes)
- Solids

## Issues and Needs for Electrolytes

- Education is (again!!) a big issue
- Speciation and complex formation are the key issues
- Very little new recent data
- Lesser need for new correlational models
- Important applications in environmental, corrosion, new technologies

## What is the pH of a 1M FeCl3 solution?

**Notes:**
We’ll begin today with an overview of the company and follow that with a discussion of what Enterprise Optimization consists of.  We’ll then review AspenTech’s overall solution offerings and then determine where we go from here.

## FeCl3 Aqueous Chemistry

**Equilibrium****	****FECL3    ********    FECL2+  +  CL-**
**Equilibrium****	****FE2OH2+4   ********   2 FEIII+3  +  2 OH-**
**Equilibrium****	****FECL2+   ********   FECL+2  +  CL-**
**Equilibrium****	****FECL4-   ********   FECL3  +  CL-**
**Equilibrium****	****FECL+2   ********   FEIII+3  +  CL-**
**Equilibrium****	****FEOH2+   ********   FEOH+2  +  OH-**
**Equilibrium****	****FEIIIOH3   ********   FEOH2+  +  OH-**
**Equilibrium****	****FEIIOH4-   ********   FEIIIOH3  +  OH-**
**Equilibrium****	****FEOH+2   ********   FEIII+3  +  OH-**
**Equilibrium****	****H2O   ********   H+  +  OH-**
**Equilibrium****	****HCL   ********   H+  +  CL-**
**Salt****	****FECL3W6   ********   FEIII+3  +  3 CL-  +  6 H2O**
**Salt****	****FECL3-S  ********   FEIII+3  +  3 CL-**
**Salt****	****FEOH3-S   ********   FEIII+3  +  3 OH-**
**Salt****	****FECL3W25   ********   FEIII+3  +  3 CL-  +  2.5 H2O**
**Salt****	****FECL3W2   ********   FEIII+3  +  3 CL-  +  2 H2O**

**Notes:**
We’ll begin today with an overview of the company and follow that with a discussion of what Enterprise Optimization consists of.  We’ll then review AspenTech’s overall solution offerings and then determine where we go from here.

## Equilibrium of 1 Mole FeCl3 in 55.51 Moles Water at 25C and 1 atm

- _Comp__	__Moles_
- H2O	55.5047186
- HCL	2.634e-09
- FEIIIOH3	2.0841e-09
- FECL3	0.00022613
- OH-	9.0629e-13
- FE2OH2+4	4.7779e-07
- FECL2+	0.00986047
- FECL4-	6.4948e-06

- _Comp__	__Moles_
- FECL+2	0.00131042
- FEIII+3	0.98332144
- FEOH2+	6.31e-06
- FEIIOH4-	1.1102e-16
- FEOH+2	0.00526776
- H+	0.00528134
- CL-	2.97826425

- Fe complexes with OH to form FEOH+2, which shifts the water dissociation to form H+ ions.
- pH = 2.22

**Notes:**
We’ll begin today with an overview of the company and follow that with a discussion of what Enterprise Optimization consists of.  We’ll then review AspenTech’s overall solution offerings and then determine where we go from here.

## FeCl3 Aqueous Chemistry

**Equilibrium****	****FECL3    ********    FECL2+  +  CL-**
**Equilibrium****	****FE2OH2+4   ********   2 FEIII+3  +  2 OH-**
**Equilibrium****	****FECL2+   ********   FECL+2  +  CL-**
**Equilibrium****	****FECL4-   ********   FECL3  +  CL-**
**Equilibrium****	****FECL+2   ********   FEIII+3  +  CL-**
**Equilibrium****	****FEOH2+   ********   FEOH+2  +  OH-**
**Equilibrium****	****FEIIIOH3   ********   FEOH2+  +  OH-**
**Equilibrium****	****FEIIOH4-   ********   FEIIIOH3  +  OH-**
**Equilibrium****	****FEOH+2   ********   FEIII+3  +  OH-**
**Equilibrium****	****H2O   ********   H+  +  OH-**
**Equilibrium****	****HCL   ********   H+  +  CL-**
**Salt****	****FECL3W6   ********   FEIII+3  +  3 CL-  +  6 H2O**
**Salt****	****FECL3-S  ********   FEIII+3  +  3 CL-**
**Salt****	****FEOH3-S   ********   FEIII+3  +  3 OH-**
**Salt****	****FECL3W25   ********   FEIII+3  +  3 CL-  +  2.5 H2O**
**Salt****	****FECL3W2   ********   FEIII+3  +  3 CL-  +  2 H2O**

**Notes:**
We’ll begin today with an overview of the company and follow that with a discussion of what Enterprise Optimization consists of.  We’ll then review AspenTech’s overall solution offerings and then determine where we go from here.

## pH of Aqueous F2Cl3 Solution at 25oC

**Notes:**
We’ll begin today with an overview of the company and follow that with a discussion of what Enterprise Optimization consists of.  We’ll then review AspenTech’s overall solution offerings and then determine where we go from here.

## It’s the speciation, stupid!

## Issues and Needs for Electrolytes

- Education is (again!!) a big issue
- Speciation and complex formation are the key issues
- Very little recent data
- Lesser need for new correlational models
- Important applications in environmental, corrosion, new technologies

## Issues and Needs for Polymers

- Polymer characterization methodologies - segment rather than component based
- Properties are history dependent
- Polymer physical property and thermodynamic models and databanks
- Polymerization kinetic models

## Polymer Molar Volume as a Function of Temperature

- Liquid

- Amorphous

- Glass

- VL

- VC

- VG

- Semi-crystalline

- Molar Volume

- Temperature

- TG

- TM

- xC=0

- xC=1

- Crystalline

## Special Needs for Polymer Properties

- Transport properties - viscosity, diffusion coefficient and thermal conductivity
- Phase equilibria of glassy and partially crystalline polymers
- Reaction kinetics
- Database development for non state functions

## Issues and Needs for Solids

- Data, models and computational algorithms for precipitation of solids
- Prediction of morphology, habit and size distribution
- Modeling of solids processing (screening, milling, crystallizing, flotation, granulation, etc.)

## Conclusions

- Integration of tools
- Education and training
- “Conventional” properties - concepts in place, but much work needs to be done
- “Nonconventional” properties - challenges remain even in concepts