:orphan: .. status publishable .. product P3C .. sectionauthor Dave .. SME Dave .. PR Clive .. TW Kathy .. date 2018 .. _p3cDTS: |medea| |p3c| Polymer Property Prediction Using Correlations ------------------------------------------------------------ .. admonition:: **At-a-Glance** |medea|\ :sup:`®`\ [#TM]_ |p3c| computes a wide range of properties using empirical correlations for any desired thermoplastic polymer system. The module employs the most widely used QSPR method in materials science, cited in well over 1,800 scientific publications, and hundreds of patents. |medea| provides an extensive library of repeat units and |medea| |p3c| can use any sketched or standard repeat unit as input. |medea| |p3c| determines properties for polymer and copolymer systems using correlative methods. Additionally, the descriptors that |medea| |p3c| employs can be used to create 'designer correlations' for specific polymer types. These correlations maximize accuracy with restricted correlation scope. **Key Benefits** * Unlocks insights into polymer materials based on their chemical structure * Employ the method on which the *de novo* polymer design module, |medea| |polymerexpert|, is based in your own research * Allows you to rapidly and efficiently model polymer properties, saving you time and focusing research effort * Employs topological indices to deliver accurate and reliable results even for systems that have yet to be synthesized. * Enables you to tailor your material design work with precision using |medea| |p3c|\'s unique ability to create custom correlations for specific system analysis * Reveals the full range of your materials' properties as function of temperature * Supports property predictions for copolymer systems The development and optimization of polymer systems require reliable property data across a wide range of conditions. |medea| |p3c| addresses this need by computing polymer properties using correlation-based models derived from molecular structure. A key strength of the |p3c| methodology is its use of valence-based descriptors, which provide broader applicability than methods relying solely on group contributions and composition. This enables consistent predictions across diverse polymer chemistries. Fully integrated within the |medea| environment, |medea| |p3c| allows users to access a large database of polymers or define new repeat units using the molecular editor. Properties can be computed rapidly and shared through |medea| Flowcharts and JobServer, facilitating collaboration and reproducibility. The module supports both homopolymers and random copolymers. |medea| |p3c| is used to accelerate polymer design and reduce reliance on trial-and-error experimentation by enabling rapid property prediction directly from chemical structure. It is particularly valuable in early-stage R&D, where large numbers of candidate materials must be screened efficiently. For example, researchers can evaluate how changes in repeat unit chemistry influence glass transition temperature, modulus, or permeability before committing to synthesis. In industrial and applied settings, |p3c| supports formulation optimization and materials selection for specific performance targets. Common applications include designing packaging materials with tailored gas barrier properties, selecting polymers with desired thermal and mechanical performance for automotive or aerospace components, and optimizing copolymer compositions to balance stiffness, toughness, and processability. The ability to generate temperature-dependent properties also makes |p3c| useful for predicting performance under real processing and service conditions. .. figure:: /Datasheets/images/polypropylene_properties_white.png :width: 3.0in :align: center An interactive property calculation for polypropylene in |medea| showing a polypropylene repeat unit, with head (green) and tail (red) bonds, superimposed above an interactively updated property report. As modifications to the repeat unit are made using the |medea| molecular editor, the property report is updated in real time, providing an immediate link between structure and physical properties. :myquote:`The ability to predict the key physical and chemical properties of polymers from their molecular structures prior to synthesis is of great value in designing polymers.` :myquotee:`Jozef Bicerano: in Prediction of Polymer Properties` |medea| |p3c| employs the core methodology created and described by Jozef Bicerano [#Bicerano]_, formerly known as the *Synthia* method, originally developed at Dow Chemical. The |medea| |p3c| implementation extends the original methodology with a number of additional correlations and improvements for specific properties developed in collaboration with Jozef Bicerano. Predicted Properties Include: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ Thermophysical ************** * Glass transition temperature, T\ :sub:`g` * Temperature of half decomposition * Change in molar heat capacity at T\ :sub:`g` * Coefficient of volumetric thermal expansion * Cohesive energy * C\ :sub:`p` of liquid * C\ :sub:`p` of solid * Density * Molar volume * Solubility parameter * Surface tension * van der Waals volume * Thermal conductivity 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 * Diffusion coefficients for N₂ and O₂ Temperature Dependent Properties ******************************** In addition to the properties listed above, |medea| |p3c| computes temperature dependent and composition dependent properties. .. figure:: /Datasheets/images/P3C-CpvsT.png :width: 3.0in :align: center Heat capacity as a function of temperature for polystyrene. .. figure:: /Datasheets/images/P3C-VvsT.png :width: 3.0in :align: center Specific volume as a function of temperature for polystyrene. The glass transition temperature (at approximately 373K) is clearly evident. Copolymer Properties ******************** .. figure:: /Datasheets/images/P3C_Copolymer.png :width: 3.0in :align: center Interactively computing the properties of an amorphous random copolymer of vinyl benzene (styrene) and trimethylene oxide. |medea| |p3c| can be used to compute the properties of copolymers, using the methodology described in Chapter 18 of '*Prediction of Polymer Properties*' [#Bicerano]_. The properties computed for copolymers are: glass transition temperature (T\ :sub:`g`), temperature of half decomposition (Td12), Coefficient of thermal expansion (aT), Density, specific heat capacity (cp), solubility parameter (solubility1), surface tension (g1), refractive index (Ref), dielectric constant (diel), Poisson's ratio (vpoisson298K), bulk modulus (B298K), Young's modulus (Eyoung298K), shear modulus (Gshear298K), Brittle fracture stress (Bf298K), Shear yield stress (Sy298K), activation energy for viscous flow at zero flow rate (Eavis), O\ :sub:`2` permeability (PO2), CO\ :sub:`2` permeability (PCO2), and thermal conductivity (Tc). As discussed in '*Prediction of Polymer Properties*', the most instructive heat capacity property for copolymer systems is the specific heat capacity, c\ :sub:`p`, with units J/(g.K) i.e. the heat capacity normalized by unit weight). Applications ************ As noted, the |medea| |p3c| methodology is widely employed in polymer research. A search of the patent and patent application literature reveals several hundred patents that employ the method in computing and understanding polymer properties (see, for example, this `patent query `__). Example applications include the development of `flame retardants `__ [#retardants]_, `cosmetics `__ [#cosmetics]_, `electronics `__ [#electronics]_, `coatings `__ [#coatings]_, and `photoresists `__ [#photoresists]_. Summary ^^^^^^^ |medea| |p3c| bridges chemistry and performance by translating repeat-unit structure into actionable property data, making it easier to optimize polymers for applications such as packaging, electronics, coatings, and high-performance structural materials. Key Features ^^^^^^^^^^^^ * Reports extensive and reliable physical properties for polymer systems * Supports interactive updates as structural modifications are made * Computes the properties of sets of polymers using |medea| |mflowcharts| * Provides access to property descriptors to create custom correlations * Computes the properties of random copolymers as well as homopolymers * Reports descriptors and computes properties for use in |medea| |mflowcharts| * Provides temperature dependent property graphs for many properties Required Modules ^^^^^^^^^^^^^^^^ * |medea| |menvironment| Related Modules ^^^^^^^^^^^^^^^ * |medea| |qt| * |medea| |polymerexpert| * |medea| |htlaunchpad| Find Out More ^^^^^^^^^^^^^ Learn how |medea| |p3c| provides polymer properties and materials design insights in the |appnotewixpage|: * Computing Polymer Properties Using Correlations Learn more about building repeat units in |medea| here: |youtube02.03| Learn about building extended polymer models in this online tutorial: |youtube02.02| .. figure:: /Datasheets/images/P3C_Flowchart.png :width: 3.0in :align: center |medea| |p3c| is available as a Flowchart stage which also provides access to all properties and descriptors for any given repeat unit. Additionally, designer correlations and temperature dependent properties are supported. .. figure:: /Datasheets/images/P3C_JobOutput.png :width: 3.0in :align: center |medea| |p3c| Flowchart output, with properties and descriptors, is readily accessible via the |medea| JobServer. .. figure:: /Datasheets/images/P3C_RepeatUnits.png :width: 3.0in :align: center Repeat units for polymers with multiple oxygens (red atoms) and aromatic moieties, including furanoate (furan-2,5-dicarboxylate). |medea| |p3c| can be used to evaluate and explore the properties of such repeat units interactively. .. [#TM] |regTMinfo| .. [#Bicerano] J. Bicerano, *Prediction of Polymer Properties*, Third Edition, Marcel Dekker, Inc., New York, (2002) .. [#retardants] Hiroya Arai, Masahiro Ueda, Xuidong Sun, Peter Louvaris, *Flame-retardant composition*, WO2024228403A1 (2024) .. [#cosmetics] Shari Martin, Giovana Sandstrom, Jason Rothouse, Glen Anderson, Alan Letton, Hung-Ta Lin, Tao Zheng, *Aqueous Cosmetic Coloring and Gloss Compositions Having Film Formers*, CA2474708C (2003) .. [#electronics] Okada Masato, Ueno Shigehiro, Akai Tomonori, Shimogawara Masaya, Take Seiji, *Light Emitting Device*, GB2467059A (2008) .. [#coatings] Wei Wang, David R. Fenn, *Multi-Layer Coatings and Methods of Preparing the Same*, WO2019241203A1 (2019) .. [#photoresists] Satomi Takahashi, Tetsuya Shimizu, Michihiro Shirakawa, *Chemical Liquid and Pattern Forming Method*, US20240231236A1 (2024) .. only:: html :download: :download:`pdf `