sustainable product-process engineering, evaluation ...• useful for chemical substitution problems...

Sustainable Product-ProcessEngineering, Evaluation & Design

Sustainable Product-Process Engineering, Evaluation & Design(http://www.pseforspeed.com/)

1

Company Presentation

Rafiqul Gani, Surat Areerat, Yodsathorn Chavewanmas (& Anjan K Tula)

PSE for SPEED, Company Presentation, Version-1


PSE for SPEED: Who are we?

PSE for SPEED, Company Presentation, Version-1 2

• Established: March 2017 with head quarter in Bangkok• Owners: Prof Rafiqul Gani; Dr. Surat Areerat; Dr. Sawitree Kalakul, Dr.

Amata Anantpinijwatna; Dr. Anjan K Tula; & Prof Mario R Eden

• Expertise: more than 50 years of combined experience in development, implementation and application of state of the art systematic computer aided tools to solve problems

• Services on offer:• Solving problems (improved retrofit process design, process analysis,

identify opportunities for improvements; better problem understanding of product-process, ..…);

• Education & training (problem solving ,software training, …); • Projects (consulting, feasibility studies, what-if analysis, …); • Customized solutions (retrofit, special software, …);• Increase product-process portfolio


PSE for SPEED: Our experience


Note: The company is new and really starting from 1st January 2018; however, the personnel has a lot of experience!

• Chemical substitution & solvent screeing: many industrial problems solved (see several joint publications with industry – GSK, AstraZeneca, SCG, Syngenta, AkzoNobel, Mitsubishi Chem Corp, Alfa Laval, ..... (BASF, Bayer, DSM, Total, )*

• Property modelling (predictive methods ) – Alfa Laval, Syngenta, .... Principal collaborators are from academia (USA, Brazil, Korea, Mexico, Malaysia, Thailand, ....)

• Process synthesis & design* – Ala Laval, Union Carbide (before 1997), Firminech, FMC; Mitsubishi Chem Corp, SCG, ......

• Chemical product synthesis & design* – Syngenta, Astrazeneca, Bayer, Akzonobel, Unilever

• Integrated computer aided systems (ICAS) – Many industral users*

* Vast network of collaborators from academia


PSE for SPEED: Our experience – working with industry





PSE (Process Systems Engineering): Use of a systematic

approach to problem solving!

CAPE (Computer Aided Process Engineering): Use of

computer aided and systematic approaches to solve process

engineering problems!

Scope & Significance of PSE/CAPE is potentially very large

and depends on the application range of the developed

solution approaches.

Takamatsu (1982), Sargent, …. (PSE meeting, 1982)




PSE-CAPE: Use of computer aided and systematic

approach to solving process engineering problems!

Sustainability: The ability to ”sustain”, or, the capacity

to ”endure”

Sustainable Development: “development that meets the needs

and aspirations of the present without compromising the

ability of future generations to meet their own needs”


PSE for SPEED: Core products of PSE


Numerical analysis => Simulation

Mathematical Programming => Optimization

Systems and Control Theory => Process Control

Computer Science => Advanced Info./Computing

Management Science => Operations/Business

Are they enough to solve our problems?

=> Behavior of process-product

=> Synthesis/design

=> Manufacture

=> Efficient

problem solving

=> Supply chain


Our status on planet earth: we are the master!

Fertilizers

Vitamins

Colorants and

coatings

Plastics

Fuel

Electronics

Pharmaceuticals

Detergents

Nutrition

Healthcare

Mobility

Communications,

Entertainment

Clothing Housing

. . . . . . . .

But, how did we get there and is our dominance or survival threatened?PSE for SPEED, Company Presentation, Version-1 8

http://www.sciencecartoonsplus.com/pages/contact.php


Is our future sustainable? The challenge facing us

Only 25% converted to useful products; the rest are waste (we must be to get > 40% useful products) Driolli 2007

We convert resources to products we

need

Use energy,

water, ….

Cause negative

environmental Impacts

Produce

waste



The choices we need to make


What is the role of manufacturing and product companies 1. – that is,

“commodity” industry vs. “new emerging” technologies?

What is the future scope for fundamental contributions?2.

Value preservation vs.

Value creation

Engineering vs. Science

3. What are the major real world challenges

Globalization, energy, environment, health


PSE for SPEED: A new company


MissionApply systematic computer aided methods and tools to provide sustainable solutions for a wide range of problems of industrial relevance and research significance, reliably, efficiently and very rapidly

Vision• Novel, innovative, & sustainable solutions can be found for well-

known as well as new chemical processes-products through the appropriate use of models, methods, tools and experience.

• To reach defined goals, corresponding targets that will lead to more sustainable alternatives, must be achieved.

• A “win-win” solution for all parties concerned.


Problem solution versus managing the complexity

Problems

Problem defined by

System boundary•

• Models (of different types, sources, ....)

• Data (from different sources, )

• Multi-objectives & multi-disciplines

........•

PSE4SPEED = systematic solution of problems by efficient management of the complexity

Design

Synthesize

Operate

Plan



PSE for SPEED: Services we offer


• Solving problems (improved retrofit process design, process analysis, identify opportunities for improvements; better problem understanding of product-process, ..…);

• Education & training (problem solving ,software training, …); • Projects (consulting, feasibility studies, what-if analysis…); • Customized solutions (retrofit, special software, …);• Increase product-process portfolio• Software license (as part of membership fee)

Active Personnel: Yodsathorn Chavewanmas, Anjan K Tula, Rafiqul Gani


PSE for SPEED: Property prediction


• Pure component (single value properties: Tb, Tc, Pc, ,

LC50, Tm, , .........) - 29 properties; GC+ models (+ 20)

• Pure component (temperature dependent: pS, , Hvap,

, , .......) - 10 properties; PC-SAFT; correlations

• Mixture properties (bulk properties: , H, , ....) –ideal mixing; PC-SAFT; special models

• Mixture properties (phase equilibria: & ) - UNIFAC-CI; NRTL-sac; PC-SAFT; special models (UNISAC)

• Solvent-process performance related properties

(solvent power, solvent loss, ....) – models listed above

Note: Property models need to be predictive and

qualitatively correct during generation & test


PSE for SPEED: Solvent design-screening



PSE for SPEED: Modelling is an enabling technology


Computer-aided modeling is an important enabler to face current and

future challenges product-process engineering.

Prediction and optimization of product process behavior

Reduce number of resource-demanding experiments

Deliver truly innovative solutions

Improved understanding of the domain system


PSE for SPEED: Model creation and testing


•Modelling of bioreaction kinetics & bioreactors•Systematic computer-aided modelling method &

associated tools (MoT, MoTemp, ModGen)•Generic model development, validation &

application (crystallization)•Modelling of biochemical processes (ethanol;

succinic acid; diesel; ... ... ) •Modelling of reacting systems (unsaturated fatty

acids with H2O2) •Modelling of water/wastewater treatment

networks

CSTR

V

F0

F

D

FR

L


PSE for SPEED: Energy efficient separation


Distillation

Ya = 0.90

Xa = 0.005

Xb=0.999

Membrane

Ya = 0.999

Yb = 0.001

Xa = 0.001

Xb=0.999

Feed

Efficient operating region for

Distillation Efficient operating region for

Membrane

Col-1Col-2

Col-3

Col-4

A- Propane

D- Ipentane-

85%

C- NButane

B- Ibutane-85%

Ibutane

> 99.5

Membrane

Membrane

Ya = 0.995

Yb = 0.005

Xa = 0.005

Xb=0.995

E-NPentane

Energy reduction: 44.4% in

Col-3 and 37.6% in Col-4

Tula et al., CACE, 2017


PSE for SPEED: Innovative design - I


Methyl acetate production

(Eastman Chemicals, 1982)


PSE for SPEED: Innovative design - II


H2OMeOAc

HOAc

MeOH

Pervaporation

membrane

HOAc

MeOH

H2OMeOAc

HOAc

MeOH

Babi et al., CACE, 2015


Can the current methods, tools technologies deliver?

Can our current methods and tools solve the

problems of our interest? Do we need a new

class of software tools that promote innovation?

Well-known PSE tools: ASPEN, gPROMS, HYSIS, PROII, ChemCad, ….(design, optimization, control, plan-schedule operations, …)



PSE for SPEED: Systematic model-based approach


Model

Information

(knowledge,

data)

Analysis

Planning

Production

Design

Environment

Operation

Process/Product

Business

Simulation

System

Problem


PSE for SPEED: R&D concept



PSE for SPEED: Our expertise


Synthesis-design of energy efficient processes; Batch process synthesis-design; Computer aided flowsheet design

Properties modelling; Process modelling; Development of customized models; Computer aided modelling tools

Chemical product synthesis-design (single molecule, blends, formulations, devices); Product evaluation; Computer aided chemical product design

Integration product-process; Process-control; Process intensification-synthesis; Integrated computer aided model-based ... systems for sustainable development


Integrated multidisciplinary approach

ExperimentsREALITY

Simulations

VIRTUALREALITY

Provide realisticmodel parameters

Verify theoreticalsolutions

System

under

study

Optimized

design?

Model

system

Optimized

design?

Guidance and insights for experiments

• Solution approaches

̶ Integrated modeling, experiments andsynthesis

̶ Ability to findpredictive- innovativesolutions



PSE for SPEED: Our Tools


ICAS dedicated to manage the •complexity through a systems approach

ICAS algorithms based on a systematic •solution approach

ICAS allows single• - and multi-dimensional problems to be solved efficiently, reliably, consistently and robustly

ICAS improves productivity by allowing •sharing of common knowledge between different groups of people

ProCAPD & ProCAFD (ICAS): combines computer-aided tools for modelling, simulation,

property prediction, synthesis/design, control and analysis into a single integrated system

The first and only computer •aided tool available for users in industry as well as academiaUseful for chemical •substitution problemsUseful in retrofit design• -analysisMost used tools are Property• -Prediction (ProPred) and computer aided molecular design (ProCAMD and SolventPro) – already used by many companies

Gani & coworkers, 1984, .....2018

Our Tools: ProCAPD

Single species design

Property models

Solu

tio

n m

eth

od

s an

d s

olv

ers

Pro

du

ct fun

ction

calculatio

n ro

utin

es

Databases

Formulation design

Fun

ctio

nal

pro

du

ct d

esi

gn

De

vice d

esign

Organic chemicals, lipids, ionic liquids, aroma, amino acids, solvents, …

GC-based models, EOS based models, GE-models, PC-SAFT, ….

Evapo

ration

rate, p

hase

stability, frictio

n facto

r, …. P

roP

red

, Pro

CA

MD

, Op

tCA

MD

, So

lve

ntP

ro, M

oT, …

..

Single species design

Formulation design

Fun

ctio

nal

pro

du

ct d

esi

gn

De

vice d

esign

Evapo

ration

rate, p

hase

stability, frictio

n facto

r, ….


ProCAFD

User Interface

SFILES-Data

Data-Identifier

Database Library

Compound database

Solvents database

Simulation tools

Aspen Plus

Pro II

ICAS SimReaction database

Energy Index

Carbon Foot print

Flowsheet Property models

Product Recovery

Process Safety

Environmental

Impact

Visulization

(Results &

Plots)

Groups

DataInput data

Method data

Azeopro

(Azeotropic mixtures)

Propred

(Property prediction)

Inhouse tools

ECON, SustainPro,Lcsoft

(Process Analysis)

Process-groups

database

SFLIES generator

(Flowsheet line notation)

Alternatives generator

(flowsheets generattor)

Methods

Separation synthesis

Process

intensification

CAMD

Stream Summary

Property Results

Data

Tool output

Hybrid separations

Simultaneous

Optimization &HEN

Method solutions

Library of databases

Models for flowsheet properties

Methods for process synthesis, design, &

intensification

Tools for process simulation

Utility & analysis tools (property

prediction; economic, sustainability & LCA analysis; flowsheet

generator: …)

ProCAFD (Computer Aided Flowsheet Design): Integrated software tool for process synthesis, design, analysis

Our Tools: ProCAFD

Tula et al., CACE, 2015 & 2017

29

Stage-0: Define the problem

Stage-2: Design-analysis stage (tasks 4-8)

Task-3: Fo

rmu

late & so

lve th

e flo

wsh

eet syn

the

sis pro

blem

Task-2: Collect information on process operationsTask

-1: C

olle

ct in

form

atio

n o

n p

rod

uct

, re

acti

on

, etc

Stage-1: Synthesis stage (tasks 1-3)Ta

sks

4-7

: P

erf

orm

mas

s &

en

erg

y b

alan

ce

Task-8: Perform sizing, costing & economic analysis

Task-9: P

erfo

rm su

stainab

ility analysis &

ide

ntify

pro

cess h

ot-sp

ots an

d d

efin

e d

esign

targets for stage

3

Stage-3: Design-analysis stage (tasks 10-12)Ta

sk-1

0: P

erf

orm

he

at &

mas

s in

tegr

atio

n t

o m

atch

de

sign

tar

gets

Task-11: Perform process optimization to match design targets

Task-12

: Ide

ntify o

pp

ortu

nities fo

r furth

er im

pro

vem

ent

thro

ugh

pro

cess in

tensificatio

n

At the inner core, we have the user-interface of ProCAFD.The three stages consisting of 12 tasks are performed, as illustrated in the figure. First define the problem; then solve the synthesis problem in stage-1; then perform design-analysis after process simulation in stage-2; finally, in the outer layer, apply process intensification, etc., to generate alternative more sustainable process designs.


PSE for SPEED: Software demonstration


• Part-I• Database • Pure component property prediction• Chemical substitution

• Part-II (ProCAFD: computer aided flowsheet synthesis & design)

• Cumene production synthesis& design• PTA process synthesis

• Part-III (ProCAPD: computer aided chemical products)• Liquid formulation products, blends

sustainable product-process engineering, evaluation ...• useful for chemical substitution problems...

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