Inverse micelles of water density at a water level of l=4 are shown as transparent blue isosurfaces. A density slice shows the water micelles (blue) contained within the PTFE matrix (red), within the water-PTFE interface, mediated by the ether-sulfonic side chain.
Image taken from the case study:
Morphology of hydrated perfluronated ionomer membranes (General Motors and Accelrys)
Performance Polymers
By blending polymers of known characteristics high performance materials with fine-tuned properties may be manufactured. Key challenges lie in controlling the nanoscale structure of the material, influenced by polymer compatibility, the resulting phase morphology, and bulk properties of the blend. Simulation and modeling software can be used both for property prediction and to complements experimental approaches, providing insight into the interpretation of complex experimental data. Accelrys solutions provide a fast, low cost solution to all these challenges.
Component Compatibility
To obtain a stable polymer blend, it is important to understand the miscibility of the components in the blend. Accelrys solutions can help you predict the compatibility of components in your formulation.
Related Software and Services:
- Materials Studio Amorphous Cell - comprehensive set of model construction, simulation, and analysis tools for predicting properties of amorphous systems
- Materials Studio Forcite Plus - classical simulation, molecular dynamics and analysis tools
- Materials Studio COMPASS - a powerful forcefield that supports atomistic simulations of condensed phase materials
- Materials Studio Blends - used to predict the miscibility behavior of solvent and polymer systems and to give a good indication of the stability of these systems in bulk manufacturing processes
- Materials Studio Synthia - calculates polymer properties using advanced Quantitative Structure-Property Relationships
- Contract Research & Scientific Consulting Services - has performed a project for a large polymer manufacturer dealing with the influence of additives on the morphology of a blend; the study provided a ranking of the effect of different additives on promoting the blend miscibility
Related Case Studies:
In Silico Determination of the cohesive properties of the polyether imide Ultem®
(General Electric - CRD)
Predicting Mesostructures
Many factors such as miscibility, polymer architecture, and processing conditions, will influence the nanoscale structure of the blend. Accelrys' mesoscale modeling allows you to rationalize the complex interplay of these factors, examining issues such as micelle formation and aggregation. Its Contract Research & Scientific Consulting Services can work closely with you to apply these powerful methods to your formulations.
Related Software and Services:
- Materials Studio DPD - mesoscale simulation program
- Materials Studio MesoDyn - dynamic simulation method
- MesoProp - used to predict the bulk properties of multicomponent nanostructured materials systems
- Accelrys Contract Research & Scientific Consulting Services - has worked with a customer to examine the impact of monomer concentrations on the morphology of the blend, allowing them to select the ideal composition for the property of interest; in another project, the team worked with a polymer composite manufacturer gained insight into the role stabilizers played in the their materials, avoiding several months of wasted experiments
Related Case Studies:
Morphology of hydrated perfluronated ionomer membranes (General Motors and Accelrys)
Property Prediction
Polymers are often blended together to improve their mechanical properties such as Young's Modulus. Elastic modulii can be calculated using atomistic simulation tools, such as Forcite Plus, allowing the screening of different blends prior to development in the laboratory. Where phase morphology is important, MesoProp can be used to predict a variety of mechanical, thermodynamic, and optical properties of composite materials.
Related Software and Services:
- Materials Studio Forcite Plus - classical simulation, molecular dynamics and analysis tools
- MesoProp - used to predict the bulk properties of multicomponent nanostructured materials systems
- Accelrys Contract Research & Scientific Consulting Services - the team has worked with closely with several companies through Special Interest Groups related to property calculations of advanced polymeric materials and fuel cells
Related Case Studies:
- Determination of the Mechanical Properties of Amorphous and Semi-crystalline
Polymers
Bibliography: Performance Polymers
- “Mesoscale simulation of morphology in hydrated perfluorosulfonic acid membranes”, Wescott, J.T., Yue, Q., Subramanian, L., Capehart, T.W., J. Chem. Phys. 2006, 124, 134702-134715.
- “In silico determination of the cohesive properties of the polyether imide Ultem®”B. E. Eichinger, D. Rigby, and J. Stein, Polymer, 2002, 43, 599-607.
- “Electrostatics for Exploring the Nature of the Hydrogen Bonding in Polyethylene Oxide Hydration”, Yosslen Aray, Manuel Marquez, Jesus Rodríguez, David Vega, Yamil Simón-Manso, Santiago Coll, Carlos Gonzalez, and David A. Weitz, J. Phys. Chem. B, 2004, 108 (7), 2418 -2424.
- Jacobson, S. H., "Molecular Modeling Studies of Polymeric Transdermal Adhesives: Structure and Transport Mechanisms", Pharmaceutical Technology, 1999, September,122-130.
- Amitesh Maiti, James Wescott and Gerhard Goldbeck-Wood, "Mesoscale modelling: recent developments and applications to nanocomposites, drug delivery and precipitation membranes",Int. J. Nanotechnology, 2005, Vol. 2, No. 3.
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