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Synopsis
The rapid prediction of key polymer properties via
empirically-based quantitative structure-property
relationships (QSPR) is often the modeling approach that
delivers the best value in addressing polymer research and
development problems.
The founder of B&A, Dr. Jozef Bicerano, is known
internationally for expertise in polymer properties, novel QSPR
techniques, the book Prediction of
Polymer Properties, and QSPR software used
worldwide by the plastics industry. Please send an email message to freestuff@polymerexpert.biz with "Polymer Modeling in Industry" on the subject
line to obtain a copy of a presentation by Dr.
Bicerano (containing many examples) on this subject.
B&A has
formed a strategic partnership with a software company to combine
Dr. Bicerano’s QSPR expertise and skills with our partner’s proven
effectiveness in commercial-quality software implementation,
and thus provide our clients a set of powerful
generic and customized polymer property database
and QSPR software products (including
implementations of the Bicerano, van
Krevelen and Askadskii QSPR techniques)
and services.
Our additional capabilities to help
clients select, design and develop polymer and composite
materials for a wide range of applications include a
state-of-the-art product
development and manufacturing laboratory, an
ISO-9001 certified analytical laboratory,
and a composite material testing laboratory, enabling us to provide
comprehensive solutions to your product and process technology
challenges.
Please contact us now
at (989)631-9237 or info@polymerexpert.biz
or use our online form to discuss your
material selection, design and development challenges. The
first consultation session is always provided free of
charge.
If
you prefer to learn more about our QSPR and database
software products and services before you contact us, please see the
further information provided below.
Further Information
Our polymer property database and
QSPR software products and services are summarized
below.
AVAILABLE NOW: Commercial
software implementing the most popular polymer QSPR
techniques. Includes a searchable database
containing both predicted and measured values of many properties of
hundreds of polymers. The QSPR techniques implemented in this
software are described in the following three
books:
- J. Bicerano, Prediction of Polymer
Properties, third
edition, Marcel Dekker, New York ( 2002), based on a
topological method involving the use of connectivity indices.
- D. W. Van Krevelen, Properties of
Polymers, third edition, Elsevier, Amsterdam (1990), based on
group contributions.
- A. A. Askadskii, Physical Properties
of Polymers: Prediction and Control, Gordon and Breach
Publishers, Amsterdam (1996), based on the representation
of a repeat unit as a set of anharmonic
oscillators.
AVAILABLE
NOW: QSPR calculation service. This
service is ideal for clients who do not wish to purchase QSPR
software and run calculations themselves. We will
run the calculations on systems of interest, interpret the
results, and provide the client a brief report containing the
results as well as insights and recommendations based on the
results, at a very reasonable cost.
UNDER DEVELOPMENT: A "high-throughput
polymer design" (HTPD)
module. HTPD will implement a
combination of combinatorial modeling algorithms and QSPR techniques
to enable its users to perform rapid "reverse engineering" searches
over a vast repeat unit library, to look for repeat units
that may be expected to provide desired combinations of
properties. The advantages of this approach are illustrated in the
following Figure.
AVAILABLE UPON
REQUEST: Customized development of "designer correlations" for
the client's polymer families by using the client's experimental
data. Such QSPR are
most often developed for families of polymers which are structural
variants, by using data measured in the same organization under
consistent experimental protocols. Within their narrower
range of applicability, they are often much more accurate (and
hence more useful) than "general-purpose" QSPR developed by
using data obtained in many different laboratories over a much
broader range of polymer structures. An
example is shown below. It is seen that
the glass transition
temperatures predicted for a family of 14
polyimides by using a designer QSPR
(only valid for that particular structural family) are
much closer to the experimental values than are the values
predicted by the best general-purpose QSPR (of very broad
applicability) by using the same structural
descriptors.
Call Bicerano &
Associates Consulting, Inc. at (989)631-9237
or
use our online form or email us at
info@polymerexpert.biz
today!
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