Chemical Product and Process

Design

WEEK 2 Molecular Structure Design

Andri Cahyo Kumoro, PhD

Department of Chemical Engineering Faculty
of Engineering, Diponegoro University
2017
 Course Learning Objectives

After completing this course, students will:

1. Be aware of typical consideration in specifying the physical properties

and performance of potential chemical products .
2. Know how to set up a search for chemicals ad chemical mixture that
satisfy specification for physical properties.
3. Understand the group contribution method and other molecular
modeling techniques in predicting the properties during molecular
structure design .
4. Know how to apply the optimization method to locate molecular
structures having desired properties. .
5. Appreciate the role of parallel experimentation in searching
pharmaceuticals .
6. be aware of many kinds of chemical products discovered using molecular
structure design.
What are chemical products ?
General Methodology for Product Design
 General Steps for Product Design !!!

I. Identification of needs
II. Determine key parameters which are necessary for
success
III. Develop ideas which are potential solutions
IV. Select best candidates for development
V. Laboratory work/pilot work
VI. Small/full scale testing
VII. Product launch
VIII. SUCCESS!!
Steps in
Product
Design
Steps in
Product
Design
Process Operation of Three Type of
Chemical Products
 Product design for basic chemicals

Design problem formulated by manipulation of molecular structure

using optimization methods to achieve the desired properties.
Step 1: Properties estimation
Step 2: Optimization to locate molecular structure

Use of Methods of properties estimation and molecular simulation.

Polymers, Refrigerants, Solvents, Proteins for pharmaceuticals

* New process technologies for products.

Heat and mass exchanger technologies in NH3 production.

* Traditional steps in the process design.

Product design for basic chemicals
 Product design for industrial chemicals

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, or controlled release of pesticides.
 Product design for industrial chemicals

MIXTURES

Chemical 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.
Product design for configured consumer products

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.
Property Estimation Methods
 Property Estimation Methods
Quantitative structure-property relationships (QSPRs) can be an excellent
method to predict the physicochemical, thermal and mechanical properties
of a substance and substances mixtures.

Computer-aided molecular design (CAMD), can be the useful tool to do the

prediction process.

Properties supported by ThermoData Engine (TDE) product design are

the melting temperature, enthalpy of fusion, normal boiling temperature,
critical temperature, vapor pressure, density, viscosity, thermal conductivity,
enthalpy of vaporization, and heat capacity.
Property Estimation Methods
 Optimization to Locate Molecular Structure

 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.
 Group-contribution methods

Propanol represented by its groups

Topological indices
 Signature descriptors

Atomic signature descriptors for a carbon atom

in an example molecule
Pictorial representation of the problem of
finding all feasible molecules
Pictorial representation of the problem of
finding Mixture Molecules
 Application of Chemical Engineering Science
– 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
- Sufficiently absorbent – even under
repeated insults
- No leaks due to load of baby/child/adult
- Gender differences
- Disposal/long term environmental issue

Quick absorption in Superabsorbent particles

Slow desorption
Flexibility and Resistance

Transport Problem + Materials + Mechanical Problem