BIOVIA MATERIALS STUDIOSYNTHIADATASHEETBIOVIA Materials Studio Synthia calculates polymer properties
using advanced Quantitative Structure-Property Relationships(QSPRs). It allows researchers to rapidly screen candidate
polymers for a wide range of properties, and allows theproperty prediction of copolymer blends.

WHAT DOES BIOVIA MATERIALS STUDIOSYNTHIA DO?
BIOVIA Materials Studio Synthia uses pre-defined correlations
to evaluate a wide range of polymer properties. Using theseempirical correlation methods, large numbers of polymers, orcopolymers of varying composition, can be rapidly screenedfor desired properties. QSPR methods are fast, provide large
numbers of properties, and are the easiest modeling tool to use.
Understanding quantitative structure-property relationships
helps chemists to prioritize candidate polymers for synthesis
and testing. Previous QSPR approaches have relied on statisticalinterpolation from observed structure-property relationships
using functional group contribution methods. These approaches
restricted property prediction to those polymers comprised of aspecific set of known chemical groups.

Figure 1: A plot of the mole fraction dependence of solubility
parameter for a random copolymer consisting of two different
monomer units. These complex properties can be obtained quickly
and easily using the BIOVIA Materials Studio Synthia module.

BIOVIA Materials Studio Synthia is a significant advancein QSPR. BIOVIA Materials Studio Synthia uses topologicalinformation - specifically, connectivity indices derived fromgraph theory - and so is essentially based upon individual atoms
and bonds. With no database of functional group contributions
required, properties can be predicted for polymers comprised ofthe nine elements: carbon, hydrogen, nitrogen, oxygen, silicon,sulfur, fluorine, chlorine, and bromine.
BIOVIA Materials Studio Synthia is based on work conductedby Dr. Jozef Bicerano of The Dow Chemical Company, where
the methodology has been extensively tested in practical work.

THE BIOVIA MATERIALS STUDIO ADVANTAGE
MS Modeling, BIOVIA Material Studio’s modeling and simulation
suite, runs as a Windows® client on your PC, and provides
a comprehensive BIOVIA Materials Studio Synthia range ofsoftware tools. Flexible client/ server computing harnesses
the power of a range of server technologies, to access leading
methods in computational chemistry and materials science,delivering results direct to your desktop. The introductionof BIOVIA Materials Studio Synthia into this toolkit makes
it easy to take advantage of the existing functionality ofBIOVIA Materials Studio, such as the study table document.
The comprehensive spreadsheet-like environment is used foraccessing, comparing and analyzing results, and allows thestorage of all predictions, making it easy to track work.

Figure 2: BIOVIA Materials Studio Synthia results are stored in astudy table allowing you to store, plot, or sort results using thestudy table tools. Monomers can be edited in the study table andtheir properties updated giving you a fast method of screening new
repeat units.

The 3D representation of each polymer repeat unit structure
can be found by clicking on the monomer cell. The large
numbers of polymer repeat units stored in libraries in MS
Modeling means you may not even have to sketch yourpolymer of interest; however if the required repeat unit is notin the standard library, BIOVIA Materials Studio’s advanced
sketching tools make it a matter of following a few simple steps
to sketch novel units and add them to your library.
BIOVIA Materials Studio Synthia can be used to predict
properties for a single repeat unit, a series of homopolymers, orcomplex random copolymers. All this functionality is accessedfrom a single, simple, graphical user-interface.

FEATURES• Rapidly estimate polymer properties by using empiricalmethods• Predict a wide range of thermodynamic, mechanical, andtransport properties for bulk amorphous homopolymers andrandom copolymers• Make predictions for polymers so novel that the properties ofinterest are not documented• Use study tables and charts to examine results for both
homopolymer and copolymer calculations• Use the study table, with the structural descriptors and aQSAR license, to generate custom correlations,• Calculate the following types of properties:• Structural properties• Thermophysical properties• Electrical, optical, and magnetic properties• Mechanical properties• Chain stiffness and entanglement properties• Transport properties.
To learn more about BIOVIA Materials Studio, go toaccelrys.com/materials-studioOur 3DEXPERIENCE Platform powers our brand applications, serving 12 industries, and provides a richportfolio of industry solution experiences.
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Polymer property data can be plotted using the integral
charting tools or pasted into other Windows productivity tools,
allowing for easy communication of results.