MedeA Polymer Expert - Efficient de novo Polymer Design and Optimization

At-a-Glance

MedeA^®[1] Polymer Expert provides access to an extensive database (of more than 3 million entries) for polymeric systems, facilitating the exploration and de novo design of polymeric materials with desired properties. The underlying Polymer Expert Analog Repeat unit Library database (PEARL) has been constructed in a careful and logical manner to be both efficient and comprehensive in its coverage of synthesizable polymer systems. MedeA Polymer Expert provides two query interfaces to PEARL, with an efficient database search engine and reporting capabilities, allowing users to leverage substantial polymer knowledge and information in the creation of optimized and novel polymers. MedeA Polymer Expert derived results can be employed in a broad array of MedeA modules, facilitating ongoing exploration and insight generation for a range of physical properties.

Key Benefits

• Saves you time by rapidly accessing the vast range of polymer properties to identify materials with desired and optimal properties

• Saves you time and money by allowing you to focus on materials that can be readily synthesized or purchased

• Empowers you to discover new ways to obtain desired properties, unlocking innovative possibilities

• Provides a seamless and intuitive interface to streamline your search process, delivering results quickly and efficiently

• Enables highly interactive analysis in MedeA, allowing for easy exploration and refinement of polymer systems

• Streamlines your workflows by integrating perfectly with MedeA polymer simulation tools, eliminating the need for manual data transfer

MedeA Polymer Expert enables efficient de novo polymer design and optimization by allowing users to search the vast chemical space of polymer systems based on target properties. Instead of starting from known materials, users can identify candidate polymers that meet specific performance requirements.

The platform is built on the Polymer Expert Analog Repeat Unit Library (PEARL), an analog database generated through systematic fragment-based expansion of a carefully curated set of repeat units. This foundation library, derived from commercial polymers, raw materials, and the scientific literature, contains over 1,000 well-characterized entries and is continuously maintained and refined by Materials Design.

Using analog building techniques, PEARL expands this foundation to over three million repeat units while maximizing chemical diversity and controlling synthetic complexity. This structured approach enables broad and balanced coverage of polymer property space, providing valuable insight into how molecular structure influences material performance.

Combined with an efficient query interface, powerful search engine, and integrated reporting tools, MedeA Polymer Expert allows researchers to rapidly identify, evaluate, and prioritize polymer candidates, supporting both materials discovery and informed selection.

The basis of properties stored in PEARL and searchable using MedeA Polymer Expert is the non-group based methodology pioneered by Dr. Jozef Bicerano [2] originally developed at Dow Chemical. The underlying methodology employed by MedeA Polymer Expert is described in the peer-reviewed literature [3].

An illustration of the construction of PEARL, taking poly(isosorbyl carbonate) (or PIC) as an example. Generation 0 is taken directly from the initial curated library. Derived structures are then built by adding fragments to the initial scaffold. The PEARL database has been constructed to maximize chemical property space coverage while minimizing synthetic complexity [3].

The PEARL (Polymer Expert Analog Repeat unit Library) database contains over 3 million repeat with diverse properties. The graph above shows a plot of brittle fracture stress versus the Young’s modulus for each of the repeat units represented in PEARL. The diverse range of these properties and the even sampling of both these properties are evident from this diagram. A variety of such distribution plots, derived from the work of Ashby [4] , were employed in the development of PEARL to ensure even and comprehensive coverage of property space by the database.

Searchable Properties

Thermophysical

• Glass transition temperature, T_g

• Temperature of half decomposition

• Change in molar heat capacity at T_g

• Coefficient of volumetric thermal expansion

• Cohesive energy

• C_p of liquid

• C_p of solid

• Density

• Molar volume

• Solubility parameter

• Surface tension

• van der Waals volume

• Thermal conductivity

• Biobased origin

Electronic and Optical

• Diamagnetic susceptibility

• Dielectric constant

• Molar refraction

• Refractive index

• Volume resistivity

Mechanical

• Brittle fracture stress

• Bulk modulus

• Poisson’s ratio

• Shear modulus

• Shear yield stress

• Young’s modulus

Entanglement

• Entanglement molecular weight

• Entanglement length

• Critical molecular weight

• Steric hindrance parameter

• Characteristic ratio

• Molar stiffness function

• Additive portion of molar viscosity-temperature function

• Activation energy for viscous flow at zero flow rate

• Zero-shear viscosity

Transport

• Permeability to CO₂, N₂, and O₂

• Zero shear viscosity

• Diffusion coefficients for N₂ and O₂

Synthetic Difficulty

Each polymer returned by MedeA Polymer Expert is tagged with a Synthetic Difficulty (SD) score. As the name implies, this property provides a measure of the ease or difficulty with which a given repeat unit may be synthesized. Low scores (around 1.0, for example) indicate synthetic ease and higher scores (which can be as high as 10.0) indicate progressively greater degrees of synthetic difficulty. This property is based on the work of Ertl and Schuffenhauer [5] as extended to polymeric systems by Trepalin and coworkers [6]. As Trepalin and coworkers have noted, increasing synthetic difficulty correlates with increased polymer cost [6].

An overview of the key elements of the MedeA Polymer Expert: Starting from a defined set of properties, derived in this case from polyethylene terephthalate (upper image), the Polymer Expert (center image) proposes materials that deliver similar characteristics (lower image).

Query Modes

Each property can be employed in querying the PEARL database in a variety of ways. The database can be searched by similarity (employing all properties), and via logical queries, such as: Is a given property above or below a specified value, or within a defined range? is the repeat unit bioderivable? and/or can the repeat unit be synthesized straightforwardly?

These query elements can be combined in a flexible and intuitive manner to search chemical space for leads for testing, synthetic study, or additional simulation probing desired properties.

PEARL Database

The PEARL (Polymer Expert Analog Repeat unit Library) database has been designed and constructed to span diverse chemistries and to limit the underlying complexity of the >3 million repeat units that it contains. Each entry in PEARL is annotated with MedeA P3C-derived properties and additional information, and its underlying topical structure is stored for rapid retrieval.

Required Modules

• MedeA Environment

• MedeA Polymer Expert

Related Modules

• MedeA P3C

Find Out More

Learn about building repeat units in MedeA here: How to Build a Polymer with Customized Repeat Unit

Learn about building extended polymer models in this online tutorial: How to Build a Polymer

[1]

MedeA and Materials Design are registered trademarks of Materials Design, Inc.

[2]

J. Bicerano, Prediction of Polymer Properties, 3rd ed. (Marcel Dekker, New York, 2002)

[3] (1,2)

J. Bicerano et al., Comput. Mater. Sci. 235, 112810 (2024) (DOI)

[4]

M. F. Ashby, Materials Selection in Mechanical Design, 3rd ed. (Elsevier, New York, 2005)

[5]

P. Ertl et al., J. Cheminform. 1, 8 (2009) (DOI)

[6] (1,2)

S. Trepalin et al., Mendeleev Commun. 34, 792 (2024) (DOI)

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