subject 4.- product design ocw

Subject4.ChemicalProductDesign

ChemicalProcessDesign

JavierR.ViguriFuenteCHEMICALENGINEERINGANDINORGANIC

[email protected]

License:CreaLveCommonsBYNCSA3.0

INDEX1.- Introduction

2.- What are chemical products ?

3.- Product and technology development framework

3.1.- General methodology3.2.- Typical Steps in Product Development

4.- Product design for basic chemicals

4.1.- Property estimation methods4.2.- Optimization to locate molecular structure4.3.- Examples of basic chemicals design

5.- Product design for industrial chemicals

6.- Product design for configured consumer products

7.- Further reading and references

3Process Design vs. Product Design: Chemical Engineering Design

Successful product and process design are based on a uniform set of engineering design strategies.

The initial design analysis of a product design problem identifies constraints on physical and chemical properties, (e.g., the product must be an azeotrope, or must be emulsified in water, or must retain its flexibility even after years of UV exposure).

These constraints are used to generate design candidates that may have different compositions and possibly different forms.

The composition, form, and physical properties of each of these product candidates determines the required processing operations for its production, (e.g., the product must be coated, the liquid components must be mixed with emulsifier at high speed, or various additives must be blended into product).

Economic, environmental, health, and safety analyses must be performed on the product and process to provide metrics for evaluating between alternatives and ultimately deciding if the design is viable.

1.- Introduction

4Adapted from Cussler, 2011.Cussler, E., 2011, Education for the New Chemical Industry. XXXII National Meeting of AMIDIQ. Mexico, May 4,2011

4.- Manufacture Process4.- Separation system / Heat recovery

3.- Selection3.- Reaction and Recycle

2.- Idea generation2.- Input/Output structure

1.- Customer Need (Market Pull-Technology Push)

1.- Batch vs. ContinuousProduct DesignProcess Design

1.- Introduction

Process Design vs. Product Design: Chemical Engineering Design

The Changing Chemical Engineer

Chemical engineers, on account of their training, are extremely versatile individuals and now find themselves engaged in all kinds of activities well beyond traditional chemical engineering.

Chemical engineers now find themselves engaged all kinds of activities such a primary metal manufacture, food, consumer goods, electronics, medical devices, pharmaceuticals, water, finance, etc.

Societal megatrends such as human health, water, food, etc. will demand new technologies of ChemEs unlike their predecessors (not too distant past!!).

Products are no longer just another truck or rail car of a solvent or plastic but can be a consumer good, a system, a manufactured article, etc. this requires a different skill set of chemical engineers.

1.- Introduction

Basic Chemical Products:

Primary Chemicals: Commodity or Bulk chemicals

Sulfuric acid, ethylene, propylene, phosphoric acid, ammonia.Secondary chemicals: Fine chemicals and Specialty chemicals

Cosmetic components, drugs.

Industrial Products

Films, fibers, paper, creams, pastes

Configured Consumer Product:

Dialysis devices (devices that effect chemical change), post-it notes, ink-jet cartridges, transparencies, detergents, diapers, pharmaceuticals.


ManufacturingProcess

Natural resources

Basic Chemical Products


Basic Industrial Products

Configured Consumer Products


Basic Chemicals

Industrial Products

Basic Chemical Products: Involve well-defined molecules and mixtures of molecules. Not sold directly to the consumer. Technological inventions normally associated with new materials and less often with new process/manufacturing and product technologies.

Primary Chemicals: Commodity or Bulk chemicals:- Manufactured in large-scale processes (>1000 t/year) in continuous operation.- Product that is sold without differentiation by all suppliers (quality and composition are identical); characterized by thermophysical and transport properties.- Sold into a global market: products differentiated only by price (low selling prices + high sales V).- Focus of the design is on the process to produce them from various raw materials

Secondary chemicals: Fine chemicals and Specialty chemicals:- Manufactured in small quantities (

Changes in Chemical Products Education Beyond Commodities

Commodities Molecules Microstructures

Key Cost Speed Function, attribute

BasisUnit Operations

(Integration-Intensification)

Chemistry Microstructure

Risk Feedstock & EnergyDiscovery (Market-

Technology)Science

(Interrelation)


Adapted from Cussler, 2011.Cussler, E., 2011, Education for the New Chemical Industry. XXXII National Meeting of AMIDIQ. Mexico, May 4,2011

Changes in the industry

During the 20th century, the chemical industry was dominated by manufacture of bulk commodity chemicals

Petroleum industry, Petro-chemicals

Past two decades demonstrate paradigm shift characterized by two primary changes:

1. Only very large and very efficient companies can succeed in the commodities market

Restructuring, reorganization,

2. Design and manufacture of specialty, high value-added chemicals Pharmaceuticals Cosmetics Coatings for the electronics industry


History of innovation in chemical product design

Market pull: marketplace demands a better product Necessity is the mother of invention Market need observed Technology developed by

Experimentation with variants of current product Rubber

Looking into novel use of existing materials Ether as anesthetic

Creation of new synthetic materials CFCs

Technology push: new invention looking for a use in society Condensation polymerization (Carothers*) Nylon fibers to replace silk stockings (DuPont)(*) Carothers was a group leader at the DuPont Experimental Station laboratory, where most polymer research was done.

In addition to first developing nylon, also helped lay the groundwork for Neoprene.

Accidental discovery/Market pull Penicillin


3.1. General Methodology to PRODUCT DESIGN

Market pull Identify need

Customers needs Properties required Competitive products

Generate suggestions Test suitable technology Synthesize/collect samples Measure properties

Refrigerants

Technology push Identify technology

Capabilities Properties

Generate suggestions Alternative markets Test samples in market

Nylon, Post-it

3.- Product and technology development framework

Manufacturing

Business Development

Product Development

Technology Development

Technology Scoping

Technology Assessment

Technology Transfer

Concept Feasibility Development Manufacturing

ProductIntroduction

Technology Development

Product Development

3.1. General Methodology to product design

Concept Feasibility Development Manufacturing ProductIntroduction

3.1. General Methodology to product design

3.2.- Typical Steps in Product Development

I.- Identification of needsII.- Determine key parameters which are

necessary for successIII.- Develop ideas which are potential solutionsIV.- Select best candidates for developmentV.- Laboratory work/pilot workVI.- Small/full scale testingVII.- Product launchVIII.- SUCCESS!!

I.- Identification of Needs Needs begin with statements of we need a

better x or wouldnt it be great if we could do this or your product is great EXCEPT Y

Typically are customer driven

Sometimes the problem is not the real issue

In other cases, the need comes from societal trends and anticipating them before they happen

II.- Parameters necessary for success Imperative to define ALL parameters/product

properties for success What is absolutely necessary? What can be compromised to a degree? It is an optimization problem

Needs to include ALL other issues such as intellectual property, safety and health, manufacturing capability, etc. These can not be ignored or it may be fatal later on

II.- Parameters necessary for success Product Attributes

Composition Size Shape FlowabilityTaste Viscosity Yield Strength SheenParticle Size Distribution Color Texture ElasticityReliability Gloss Silkyness Compaction

One needs to think very carefully how you will measure the product attribute!

In some cases, the only test may be a product use test.

You may not understand fully why a product works. Important to recognize that failure on any one metric

is likely to kill the product development !! Some product attributes can be compromised BUT

one needs to understand how much they can be compromised

II.- Parameters necessary for success Hypromellose (HPMC) is

a widely used rate-controlling polymer in oral controlled-release (CR) drug delivery applications.

The product attributes for a Direct Compression grade HPMC for CR applications require balancing several, sometimes conflicting, performance dimensions.

III.- Idea Development Many different sources of ideas Subject matter experts beware! Literature Patent literature will help to define the

limitations on the solution space Brainstorming all off the wall ideas are

good Process at this point is VERY divergent no

ideas should be dismissed

IV.- Selection of Alternatives Convergent part of the process Need to selection realistic alternatives Metrics might be ease of implementation, speed

to market, manufacturing capability, etc. Need to seriously ask at this point does this idea

violate the fundamental laws of science and engineering?

Economics what is the expected manufacturing cost? Can a profit be made? Are there competitors/alternatives?

Science is not democratic everybody doesnt get the same vote on alternatives

V.- Lab Work/Prototype Development This is the nuts and bolts of what we as ChemEs

do

Begin to wrestle with is this possible?

Issues such as equipment and chemical selection become key

How will the process scale?

Issus such as EH&S start to be increasingly important

Understand what product attribute will be the most difficult to achieve

VI.- Small Scale/Full Scale Testing Manufacture of developmental quantities

where, how? Specialized equipment required? Are there significant manufacturing issues? Packaging selection Shipment to customers What does the supply chain look like? Are there still E&HS issues, especially in

manufacturing? How will the product be marketed? Is there a

channel to market? Production economics should now be in hand

Design problem formulated by manipulation of molecular structureusing optimization methods to achieve the desired properties.

Step 1: Properties estimationStep 2: Optimization to locate molecular structure

* Use of Methods of properties estimation and molecular simulation.

Polymers, Refrigerants, Solvents, Proteins for pharma.

* New process technologies for products.

Heat and mass exchanger technologies in NH3 production.

* Traditional steps in the process design.


Natural resources Basic Chemical Products(well defined molecules and

mixtures of molecules)

4.- Product design for basic chemicals

A) Databanks* v-l: Properties of gases and liquids (Poling et al., 2001).

ASPEN PROPERTIES

* Polymers: Properties of polymers (van Krevelen, 1990)* Electrolytes /Solids: Less predictive and less accurate

B) Regression of experimental dataPv, , C = F (T)

C) Estimation of properties in function of molecular structure* Group- and Bond- Contribution methods, using Tb* Microsimulation: Molecular Dynamics (MD) and Monte Carlo simulations

4.1.- Property estimation methods

Especially important when laboratory and pilot-plant data are not available. Estimation of constants and parameters for pure species: Vc, T, l, hvap

- NRTL, UNIQUAC, UNIFAC Activity Coefficients- Designer provide the molecular structure of the chemical species- Divides up a molecule into a number of functional groups; single atom (Cl-), fragment

that often stays together (-CH3). Assumes that same properties of a molecule can be estimated as sums of contributions from each group. Linear (Tb, Tf) and Non-linear (Tc, Pc, Vc) relations of these properties with group contributions.

(Poling at al., 2001; Joback and Reid, 1987) Polymer property estimation (van Krevelen, 1990)

- Semiempirical group-contribution method and data for each group in a polymer repeating unit

- Data are provided to estimate Tg, l, W, refractive index.

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For a specific property p[n], there are two forms, whereni: number of groups of type 1 in the polymer repeating unit.

N: number of types of groups in the repeating unitAi: contribution associated with group I

Bi: molecular weight of group Id: exponent of each property to be estimated

4.1.- Property estimation methods

Molecular structure design relies on accurate property estimation methods

Atoms and Groups in the molecular structure are adjusted to Minimize the sum of squares of the differences between the property estimates and the specified values for property j in an array of P target properties.

The function is subject to specified bounds where ni is the number of groups of type i in molecule j, and N is the number of types of molecular groups in molecule j.

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4.2.- Optimization to locate molecular structure

POLYMERS DESIGNProblem: Polymer film o protect an electronic device.Product-Quality specifications (Constraints): , Tg, WObjective Function: Minimize the sum of squares of the differences between the estimates

and the specified , Tg, W properties.Solution: [(CH2)3, (CHCl)6]

* REFRIGERANT DESIGNProblem: Refrigerant that absorb heat at low T in evaporator an reject heat at T from the

condenser without ozone depletion potential.Product-Quality specifications (Constraints): Pv (T), hvapObjective Function: Minimize the sum of squares of the differences between the estimates

and the specified Pv (T), hvap properties.Solutions: [SF2] and [CH3CHF2]

* SOLVENT DESIGNProblem: Dissolve dried ink in a lithographic printing process with small latent heat of

vaporization short drying time, low utility cost of vaporization, non flammable.Product-Quality specifications (Constraints): D, , , , P, , , , H, , , , Kow, Tb, TmObjective Function: minimize heat vaporization to reduce drying time and cost of heating

utilitiesSolutions: Methyl ethyl cetone, Diethylketone, Ethylene glycol monomethyl ether

4.3.- Examples of basic chemicals design

New process technologies for products.

Isopipe process for the fusion of thin glass substrates.

Simulation methods less used than in Basic Chemicals. More experimental approaches.

Microstructures characterize industrial chemicals and creates value

Pastes and creams, Anti-fouling agents, Industrial catalysts, Microspheres for controlled release of pesticides.


Basic Chemical Products Industrial Chemical Products(Thermophysical & Transport

properties +properties to satisfy customer needs)


MIXTURESChemical products: mainly mixtures not pure compounds.

Problem Statement: Given a set of chemicals and a specific set of property constraints, determine a mixture of the chemicals that meets these properties

Small quantities easier to manage, less expensive, but difficult to predict properties after mixing.

Mixtures properties have non-linear relationships to individual components properties.

Examples: Solvent mixtures, polymer formulations, oil blends in refinery, specialty chemicals (Pesticides, drugs, drilling fluids), beauty bar.


Use of product technologies which includes:

- Microstructures that often characterize industrial chemicals

- Secondary or supporting devices and the like that are an integral part of the final product construction

* Involved new technologies from other disciplines.

Halogen light bulbs, Hemodialysis devices, Soap bars, Ice cream, Cheese substitutes.


Basic Chemical ProductsIndustrial Products

Configured Consumer Products(Properties to satisfy customer needs

+ Sold directly to the consumer)

6.- Product design for configured consumer products

Application of Chemical EngineeringScience a diaper

Technical Demands on Diaper

- Safe for use on a child. No safety issues- Not leak- Stay closed- Reasonably child-proof- Comfortable- Easy to use

Quick absorption in Superabsorbent particlesSlow desorptionFlexibility and Resistance

Transport Problem + Materials + Mechanical Problem

-Sufficiently absorbent even under repeated insults- No leaks due to load of baby/child/adult- Gender differences- Disposal/long term environmental issue

Cussler, E., Moggridge, 2001, Chemical Product Design. Cambridge University Press.

Cussler, E., 2011, Education for the New Chemical Industry. XXXII National Meeting of AMIDIQ. Mexico, May 4,2011

Joback K.G., Reid R.C., 1987, Estimation of Pure-Component Properties from Group Contributions, Chemical Engineering Communications, 57, 233-243.

Ng, K., Gani, R., Dam-Johansen, K., (eds.), 2007, Chemical Product Design: Toward a Perspective through Case Studies, Elsevier.

Nimitz, J., Skaggs, S., 1992 , Estimating tropospheric lifetimes and ozone-depletion potentials of one-and two-carbon hydrofluorocarbons and hydrochlorofluorocarbons. Environmental Science and Technology, 26 (4), 639-744.

Poling, B., Prausnitz, J., Connell, J., 2001, Properties of Gases and Liquids, 5th ed., McGraw-Hill, NY.

Roberts, R., 2010, Serendipia: Descubrimientos accidentales en la ciencia. Alianza Ed.

Seider, W., Seader, J., Lewin, D., Widagdo, S., 2010, Product and Process Design Principles. Synthesis, Analysis and Evaluation. Third Ed. John Wiley & Sons.

van Krevelen, D.W., 1990, Properties of polymers. Elsevier, Amsterdam.

Wei, J., 2007, Product Engineering-Molecular Structure and Property, Oxford University Press.

7.- Further Reading and References

subject 4.- product design ocw

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