here - Institute of Chemical & Engineering Sciences - A*Star

Date: 18 January 2011 (Tuesday)
Venue: Institute of Chemical and Engineering
Sciences (ICES)
Fee: Free
9 am Registration
9.30-10.30 am Overview by ICES
Overview by IHPC
Overview by SCIC
Programme
R&D Solution for the
Chemical Industry
Bringing Value to Your Business
Speakers’ Bio
attached
10.30-11.00 11.00 am Tea break
11-12 12 pm Laboratory Tour of ICES
12-1 1 pm Lunch and R&D Speed dating
1-2.30 pm 1st Technical session
Topic 1: Computations & Characterisation
Presentation - Spectroscopic Measurements and Analysis For Syntheses and Authentication
Speaker: Dr. Marc Garland (ICES)
Presentation - How Can Computational Chemistry Help ME?
Speaker: Dr. Mike Sullivan (IHPC)
Presentation - How Molecular Simulations Help to Predict Fundamental Properties of Ionic Liquids
Speaker: Dr. Marco Klahn (IHPC)
Topic 2: Process Innovation
Routes To Better Processes - Green, Efficient And Competitive
Speaker: Professor Paul Sharratt (ICES)
2.30-3 3 pm Tea break and R&D Speed dating
3-4.30 pm 2nd Technical session
Topic 3: Formulation Technologies
Presentation - Formulation Capabilities at ICES
Speaker: Dr. Ng Wai Kiong (ICES)
Presentation - Using molecular simulations to study crystal growth
Speaker: Dr. Daniel Cheong (IHPC)
Topic 4: Functional Product & Polymer
Presentation - Polymer-based Specialty Additives – Developments and Applications
Speaker: Dr. Anbanandam Parthiban (ICES)
Presentation - Computer-aided Design of Novel Photochromic Coating Materials
Speaker: Dr. Zheng Jianwei (IHPC)
* Programme is subjected to changes without notice.

Technical Talks for 18 January 2011
Speaker Institute Title One line Speaker Bio Abstract
Computations and Characterisation
Dr. Marc ICES
Garland
Dr. Michael
Sullivan
IHPC
Spectroscopic
Measurements
and Analysis
For Syntheses
and
Authentication
How Can
Computational
Chemistry
Help ME?
This talk will focus on
unique techniques
developed at ICES for
understanding process
chemistry quickly. This
approach can be
similarly used to
address authenticity
issues of commercial
products.
The talk will introduce
a range of
computational
chemistry tools and
how they can be used
to solve chemical
problems.
Marc Garland studied chemical
engineering and received his Ph.D.
from the Swiss Federal Institute of
Technology in Zurich. Thereafter, he
did a postdoc in the Central Research
labs of Ciba Geigy AG in Basel and
then returned to the ETH-Zurich as
Oberassistent (lecturer). He was
Associate Professor at the National
University of Singapore. He is
currently the team leader for the
Advanced Reaction Engineering,
Process Analytics and Chemometrics
group in ICES.
Dr. Sullivan is a computational
chemist who spent the early part of
his life in Minnesota USA where he
received his B.A. cum laude in
chemistry with All College Honors
from St. John’s University in 1995 and
then his Ph.D. from the University of
Minnesota for his work in
In situ spectroscopic measurements of
chemically reactive systems can provide
considerable insight into process chemistry.
At ICES, syntheses are routinely subjected
to simultaneous FTIR and Raman
measurements. Typically, thousands of
spectra are measured, and then subjected
to band-target entropy minimisation
(BTEM), a software developed by ICES
researchers. This provides the pure
component spectra of the species present
as well as their concentrations. Often
species at very low concentrations, i.e.
1ppm, can be identified. A similar approach
using spectroscopic microscopy can be
taken to address authentication issues.
Examples of both are provided.
Computer simulation techniques can help
research and production in many ways.
Determining the mechanism behind
experimental phenomenon, designing new
materials and products, and
troubleshooting are just a few examples.
We use computers to determine chemical
properties, including structures and

Speaker Institute Title One line Speaker Bio Abstract
computational chemistry with Dr.
Christopher Cramer in 2000. He then
moved to the Australian National
University to work as a post-doctoral
fellow with Leo Radom for two and a
half years. From there, he spent a
year at the Singapore-MIT Alliance
and then to the Institute of High
Performance Computing (IHPC)
where he has been since 2004. He is
currently the Deputy Programme
Manager for the Computational
Materials Science and Engineering
Programme and also holds an adjunct
position in the Chemistry Department
at the National University of
Singapore.
Dr. Marco
Klahn
IHPC
How
Molecular
Simulations
Help to Predict
Fundamental
Properties of
Ionic Liquids
This talk will share
how to use our
computational toolbox
for multi-scale
simulations. For this
work, we apply it to
ionic liquids.
Dr. Klahn obtained in 1999 a Master’s
degree at the University of
Dortmund, Germany, in Physics, and
in 2003 a Ph.D. at the University of
Bochum, Germany, in the field of
theoretical Biophysics. For his
doctoral thesis he developed a
method to simulate IR spectra of
charged protein substrates.
Subsequently, Dr. Klahn joined Prof.
Arieh Warshel’s lab at the University
of Southern California, Los Angeles,
as a Research Fellow, working in the
field of computational chemistry and
enzymology. His research activities
energies. With an increase in computer
technology and more robust algorithms,
computational chemistry is a more viable
option for molecular study. In this talk, I will
review some of the techniques used in
computational chemistry and highlight how
these techniques can be used to solve your
problems.
Ionic liquids (IL) are molten salts with
extraordinarily low melting points below
100 °C or even below room temperature.
ILs are characterised by unique properties
such as negligible volatility, high thermal
and chemical stability, a large ion
conductivity and favorable solvation
properties for instance. It has been
demonstrated in numerous experiments
that even small variations of the
constituting ions can change most of the IL
properties over a wide range of values. A
fundamentally important property of ILs is
the dependence of their behavior on the
particular ions that constitute it and the

Speaker Institute Title One line Speaker Bio Abstract
involved, among others, phosphate
hydrolysis in solution and proteins as
well as advancing free energy
calculation methods. Dr. Klahn is
affiliated since 2007 to the Institute
of High Performance Computing,
A*STAR, Singapore. His research field
is molecular simulations of soft
matter, in particular biomaterials and
ionic liquids.
water concentration in ILs.
The aim of the presented work is to predict
these properties of new ILs without
experiments by use of molecular simulation
techniques and the construction of an
empirical model. This model has been
applied to a sample of 83 different ILs for
which the water-miscibilities were
predicted correctly.
Process Innovation
Professor ICES
Paul Sharratt
Routes To
Better
Processes -
Green,
Efficient And
Competitive
This talk describes the
strategies, skills and
resources used at ICES
and how they can be
deployed to bring
incremental or step
change improvements
in manufacturing
performance.
Paul Sharratt has been the
Programme Manager for Process
Science and Modelling at the Institute
of Chemical and Engineering Sciences
in Singapore since 2008. Following a
first degree in Cambridge, Paul was
awarded a PhD for work in catalytic
reaction engineering (1987) from the
University of Manchester. He then
spent 4 years working for Imperial
Chemical Industries as a process
engineer, gaining experience in
research, development, design and
operation in manufacture of
agrochemicals and other low tonnage
(batch) products. He returned to
UMIST (now the University of
Manchester) in 1991 and was
promoted to a full Chair in 2001. He
was awarded a Royal Academy of
Engineering / EPSRC Chair in
The specialty and fine chemicals sectors
have traditionally delivered high value,
science-based products. This alone used to
be enough to be competitive, but now
competition from low cost manufacturers,
environmental concerns, shortening
product life cycles and greater demands for
quality mean that companies need to
address their manufacturing technologies.
ICES has a number of capabilities that
address both process improvement and
innovative manufacturing. These range
from statistically based techniques to pilot
scale process demonstration of innovation.
The deployment of process analytical
techniques at both development laboratory
and pilot scales can rapidly bring rich
process understanding, enabling better
control and robustness. Our work in
continuous processing offers the prospect
of step-change improvements in process

Speaker Institute Title One line Speaker Bio Abstract
Innovative Manufacturing for the
period 2001-6 and until 2008 he was
capability - processes that are more
efficient, cleaner and robust.
Professor of Sustainable Processing in
the School of Chemical Engineering
and Analytical Science (SCEAS) in the
University of Manchester. He still
holds an honorary chair in
Manchester as well as the
Universidad Major de San Marcos in
Lima, and is a fellow of the Institution
of Chemical Engineers. His current
work is in chemical and
pharmaceutical process development
and design, sustainable development
and reaction engineering. He has
active collaborations with many
pharmaceutical and other companies.
Formulation Technologies
Dr. Ng Wai
Kiong
ICES
Formulation
Capabilities at
ICES
The use of advanced
modern analytical
methods to better
understand the
science of formulated
products as well as
novel formulation
techniques to improve
their application
properties
Dr. Ng obtained his Ph.D. in fluidised
bed drying from the National
University of Singapore under the
supervision of A/Prof. Reginald Tan
and his Diplom Ingenieur (Master’s
degree) in Chemical Engineering from
the Technical University of Clausthal,
Germany. He is Team Leader of
Formulation Sciences in ICES and has
research interests in novel
formulations, particle technology,
powder processing, particularly in the
analysis of physicochemical and solidstate
properties of pharmaceutics
Today, the “art of formulation” has
transformed itself into an inter-disciplinary
scientific expertise involving physics,
chemistry, colloid and interfacial science,
particle technology and engineering. The
traditional recipe-based approach alone can
no longer meet the demands of the highly
competitive specialty chemical landscape
with an ever increasing need for novel
products and applications. Some examples
of case-studies will illustrate how the
advances in modern analytical instruments
have enabled further understanding of the
physicochemical, solid-state and rheological

Speaker Institute Title One line Speaker Bio Abstract
and specialty chemicals. He was
previously Head of Industrial
Programme Development group in
ICES. He has also worked for Sulzer
Chemtech, a Switzerland-based
global leader in mass transfer
technologies and managed the
Applied Process Technology group,
which is responsible for the design
and application of processing
technologies in Asia-Pacific such as
distillation, absorption, extraction,
membrane separation, crystallisation
and static mixing.
Dr. Daniel
Cheong
IHPC
Using
molecular
simulations to
study crystal
growth
This talk will show how
computer simulations
can be used to study a
complex phenomenon
such as crystal growth.
In this work, we are
looking at the growth
of glycine crystal from
its solution.
Dr. Cheong obtained his Ph.D. in
Chemical Engineering from Princeton
University in 2006, where he was
using Monte Carlo simulations to
study the phase transitions in model
ionic systems. Thereafter, he joined
IHPC where he is the team leader of
the Computational Chemistry team in
the Computational Materials Science
programme since 2009. His current
interest is in using molecular
dynamics simulations to study crystal
growth.
properties of the formulation, and how
these are translated into improved desired
application properties.
Crystallisation is an important process that
is widely used for separation and
purification in the pharmaceutical and
chemical industries. It is highly desirable to
be able to control the crystallisation process
because crystal habit and polymorphism
can affect various properties of the
crystallised material. However, the
crystallisation process is affected by many
factors, including temperature, solute
concentration, pH, solvent, impurities, and
additives. The complex interplay of all
these factors during crystallisation make it
extremely difficult to predict and control
the resulting crystal habit. A good
understanding of how these factors relate
to each other and affect the crystallisation
process is critical to being able to selectively

Speaker Institute Title One line Speaker Bio Abstract
design crystallisation conditions to achieve
the desired product. This talk will show
how molecular dynamics simulations can be
used to study a complex phenomenon such
as crystal growth. In this work, we are
looking at the growth of glycine crystal from
its solution.
Functional Product and Polymer
Dr.
Anbanandam
Parthiban
Dr. Zheng
Jianwei
ICES
IHPC
Polymer-based
Specialty
Additives –
Developments
and
Applications
Computeraided
Design
of Novel
Our recent efforts on
the synthesis of
polymers with unique
structures which may
be highly relevant to
specialty chemical
industry will be
discussed. The
presentation will also
include a case study on
high char forming
polymer which was
tested as a fire
retardant additive by a
standard test method
in a commercial
testing lab.
A case study with a
local company on
using simulation
Dr. Parthiban is a Research Scientist
in the Institute of Chemical and
Engineering Sciences (ICES). His
research interests include design and
synthesis of organic polymers,
polymers with pendant functional
groups, specialty polymers, metal
catalysed radical polymerisations,
block and graft copolymers, polymers
from renewable resource monomers,
biodegradable/biocompatible
polymers, etc. He has the experience
of developing processes from lab
scale (1 kg) to pilot scales (500 kg).
His current research involves the
development of specialty polymers,
polymers with pendant functional
groups, fire retardants, block and
graft copolymers and metal catalysed
radical polymerisation of vinyl
monomers.
Dr. Zheng Jianwei is a Research
Scientist in the Computational
Materials Science & Engineering
A high char forming polymer was recently
developed in ICES. This polymer which is
free of halogen, phosphorus and nitrogen
atoms, was evaluated as an
environmentally benign fire retardant by a
standard test method. This presentation will
discuss in detail the mechanism behind the
char formation and the preliminary
evaluation as an intumescent additive.
Some of the polymers developed as surface
modifying additives which were found to
make surfaces from strongly hydrophilic to
superhydrophilic when doped in coating
samples will also be discussed. The
presentation will also cover different types
of gels such as hydrogels, ion gels and
superabsorbent polymers developed in
ICES.
The term “fading rate” is defined as the
speed that photochromic dyes change from
coloured to colourless. The fading rate is

Speaker Institute Title One line Speaker Bio Abstract
Photochromic
Coating
Materials
techniques to develop
a new coating
material.
program in IHPC. He is experienced in
both computer simulation and
materials research. His current
research areas are polymeric
materials, photocatalysts,
functionalisation of nanotubes &
graphene, and anode materials for Liion
batteries. He has succeeded in
using computer simulation to solve
industrial problems for several
companies including Delphi
(Singapore), HP (US), Sony
(Singapore), Rolls Royce (UK),
Cooksons (Singapore) and Polycore
(Singapore) etc. He has received
several grants including a Singapore-
China joint research grant, a MOE
tier2 grant, an A*STAR nano-initiative
funding and an A*STAR PSF grant. He
has filed three invention disclosures,
two US patents and one PCT patent.
The PCT patent has been granted.
one of the key factors in applications of
photochromic materials. As the reversible
color change of photochromic dyes is
caused by a reversible molecular structure
change, it is essential that the materials
provide sufficient free space for this change
to occur. However, traditional polymeric
lenses and coatings are unable to facilitate
fast fading due to the lack of free space.
Guiding by computer simulation, the
researchers from IHPC-A*STAR and
Polycore Optical Pte Ltd developed a
technology to solve the slow fading
problem. The details will be introduced in
this talk.