Separations design & operation: can modelling software help?

© 2018 ProSim S.A. All rights reserved.

Separations design & operation:

can modelling software help?

Stéphane Déchelotte

Bioprocessing Separations Technology to Move

Renewable Chemicals and Biofuels to Market

2

www.prosim.net

Process Modeling, Simulation and OptimizationThermodynamic properties and fluid phase equilibria calculations

Flowsheeting (mass and energy balances of full processes)

Equipment sizing and design

Kinetic parameters fitting

Energy integration (pinch technology)

etc

PSE: Process System Engineering

ProSim overview: What we do

BIO World Congress – July 16-19, 2018 – Philadelphia, PA


3

www.prosim.net

Where we are

Toulouse(France)Philadelphia

(PA)

Over 1000 clients in 73 countries



4

www.prosim.net

Fine and Specialty Chemicals

Gas Cryogenics & Gas Liquefaction

Gas compression

Gas processing

Bio-based products Bio-based Chemicals

Ethanol & Biofuels

Energy efficiency

Waste treatment and recycling Gas emissions treatment

Liquid effluents treatment & Solvent regeneration

Ammonia & Nitric acid

Nuclear Heavy-water- H2 isotopes

What is our market

Particularly relevant software

Important expertise

Good references



5

www.prosim.net

Some of our clients in the bioindustry…



Operating companies as well as E&C (Engineering & Construction) firms or equipment manufacturers

6

www.prosim.net

ServicesProcess studies through modeling and simulation

What we offer

SoftwareChemical Engineering Software Editor



Provision of conceptual design studies, design of process diagram

Bibliography and research of missing data (physical properties…)

Adjustment of thermodynamic and kinetic models

Equipment sizing and costing

Operating conditions optimization, sensitivity analysis

Process intensification, etc…

7

www.prosim.net

Software for process design and optimization

Allowing to

Improve process design

• Reduce costs (CAPEX and OPEX)

• Increase plant efficiency

• Manage operation risks

• Lower environmental impact

Get better understanding of the

physical, chemical or biological

phenomena involved

Reduce time-to-market

• Improve scale-up from lab to pilot

and industrial plants

• Rapidly explore and evaluate

different production routes



8

www.prosim.net

What is important in such software

But is it not enough when willing to improve

bioprocessing separations technology to move

renewable chemicals and biofuels to market



Such simulation software must be

Easy to use

Robust

Accurate

Fast

Well documented

Plot nice graphics

Open

etc…

9

www.prosim.net

Simulation software can help if:



They allow accurate thermodynamic modeling of

raw materials, products and by-products

Appropriate models for separation equipment are

available

Optimization and energy efficiency improvement

capabilities are included

10

www.prosim.net







available



11

www.prosim.net

Phase a

Phase b

x1a, x2

a, …, xna

x1b, x2

b, …, xnb

Thermodynamics equilibrium constant:

𝐊𝐢 𝐓, 𝐏, 𝐱𝛂, 𝐱𝛃 =

𝐱𝐢𝛂

𝐱𝐢𝛃P

T

Densities

Viscosities

Thermal conductivities

Specific heats

Vaporization enthalpy

Mixing enthalpies

…

Which properties are needed

Thermophysical properties:



12

www.prosim.net

Err

or

% o

n the n

um

ber

of th

eore

tical sta

ges r

equired

Error % on the relative volatility (a)

30

25

20

15

10

5

05 10 15 20

a = 1.05

a = 1.2

a = 2

a = 4

a = 10

Influence of volatility on the

design of a distillation column

?A+B

A

B

Relative volatility:

𝛂𝐀𝐁 =𝑲𝑨

𝑲𝑩=𝒚𝑨/𝒙𝑨𝒚𝑩/𝒙𝑩

What if "poor" properties are used

A 1% error on relative volatility can lead to a 30% error on number of stages of the column



13

www.prosim.net

Need for accurate pure-compounds

physical properties

"Usual" compoundswater, glucose, oxygen…

"Derivative" or "polymer" compounds (starch, dextrin, lignin,

maltotriose, gluconic acid…)

"Biological" compounds (biomass, dry matter…)

Database of rigorously evaluated

pure component properties

>2200 industrially important

chemical compounds

International "gold" standard

At least 50 constant

properties (MW, Tc, Pc…)

18 temperature dependent

properties (Cp, Pi°, l,

DHvap…)

If lab measurements are available:

Need of good data regression algorithms

If lab measurements are not available:

Need of good data estimation methods

Specific issues in the bioindustry:

great complexity of the raw material (many compounds, sometimes difficult to characterize…)

lack of properties for many compounds

Automatic decomposition in groups from SMILES*

Automatic generation of properties from

appropriate group contribution methods

Prediction of intrinsic & temperature dependent

properties* SMILES: Simplified Molecular-Input Line-Entry System



14

www.prosim.net

And also accurate calculation models for

mixture properties

Equations of State

SRK, PR ,PPR78, LKP, BWRS, Nakamura, NRTL-PR, GC-PPC-SAFT…

Activity coefficients models

NRTL, UNIQUAC, Wilson, UNIFACs (Larsen, Dortmund…)…

Combined approach models

MHV2, MHV1, VTPR, PSRK…

Specific systems

Pure water (NBS/NRC steam tables - IAPS,1984), Sour-Water, carboxylic acids, formaldehyde…

Electrolytes

Edwards, UNIQUAC electrolytes, Amines, ULPDHS …

Polar compounds, electrolytes, mixed solvents, solids…

a diversity of models is required

system openness to easily introduce new models when needed



15

www.prosim.net







available



16

www.prosim.net

Required models for separations

Used for more than 5,000 years

Source: A. Gorak, Distillation, Fundamentals and Principles, Elsevier (2014)



One of the most common separation technologies

Many separation techniques may be useful:

adsorption, membranes…

Distillation is one of them

Responsible for up to 50% of capital & operating costs in

industrial processes

17

www.prosim.net

Batch vs Continuous

Continuous distillation:

An old process (Jean-Baptiste Cellier-Blumenthal: first continuous

distillation column, France, 1813)

Widely used in industry

Several good simulation software available on the market

ProSimPlus™ is one of them:

three-phase (LLV) and reactive distillation

"Rate-Based" approach

Unique DWC shortcut method



18

www.prosim.net

Divided Wall Columns (DWC)

An interesting innovation to improve the energy

efficiency of separations by distillation

Can be simulated by splitting the DWC into several

interconnected "sub-columns"

But this requires an

appropriate shortcut

method (to properly initialize

the intermediate streams and

get the parameters for each of

the "sub-columns": number of

theoretical stages…)



~5%

savings

19

www.prosim.net

Batch vs Continuous

Much less simulation software available on the market

ProSim's BatchColumn™ software is one of them

Batch distillation:

Still used extensively: lab, fine & specialty chemicals,

biochemical products, solvents recovery…

Several advantages: A single column to separate any number of components

A single column even if demand is varying

Can be used when amounts are too small for continuous operation

Can accept solids in the load (removal at the end of the batch)

Product traceability for strict quality control requirements

(pharmaceuticals, foodstuff)

Flexibility & ability to cope with different separation duties (varying

feed mixture, feed compositions, product specifications)



20

www.prosim.net







available



21

www.prosim.net

A key point to move renewable chemicals

and biofuels to market

Specific equipment models are needed to

improve process energy efficiency (heat

pumps, ORC, boilers, fuel and gas turbines…) or to

create valuable effluents (gasification…)

Built-in "pinch technology" features allowing

better heat recovery must be included

Exergy analysis is also helpful to detect

irreversibilites and energy losses

An economic analyzer of potential solutions

(CAPEX and OPEX) is very useful

Energy efficiency improvement



T

Q

Pinch

QC min

QH min

~20%

savings

22

www.prosim.net

Application Example

Biofuels production

plant (from rapeseed)

Input T (°C) Output T (°C) Input T (°C) Output T (°C)

57.2 120.0 130.0 67.2 1 065.6

30.0 83.0 96.0 67.0 848.0

54.0 78.0 88.0 83.6 170.7

78.0 82.0 120.0 88.0 128.0

EXCHANGER CHARACTERISTICS

Cold Stream Hot StreamHeat duty (Mcal/h)

Use of ProSim's Simulis Pinch software

New design proposed 4 heat exchangers

Total heat recovered 2210 Mcal/h (82 % of

Maximm Energy Recovery)



40% reduction in steam consumption

50,000 t of CO2 per year avoided

Return on investment < 1 year

23

www.prosim.net

Concluding remarks

Yes, modelling software is a

key enabling technology in

downstream processing to

faster move renewable

chemicals and biofuels to

market



and

Expertise remains useful…

Technologies are mature, tools are available

Both modeling approach and experimental approach (lab,

pilot…) should be often used in parallel

Gains obtained may be substantial

24

www.prosim.net

[email protected]

ProSim SAImmeuble Stratège A51, rue AmpèreF-31670 LabègeFranceTél. : +33 (0) 5 62 88 24 30

ProSim, Inc.325 Chestnut Street

Suite 800Philadelphia, PA 19106

U.S.A.Phone: +1 215 600 3760

Thank you for your attention!



Documents

Separations design & operation: can modelling software help?