SciWebinar-24-05-2018

Materials Modeling and Simulations Webinar - 24-05-2018

Topic: Investigating Complex Inorganic Polymers Using MAPS

This is part of Scienomics' monthly web seminar series which covers all aspects of Materials Science modeling and simulations with MAPS software platform including strategic application of M&S tools to solve business critical scientific challenges.   If you are interested in previously recorded webinars, please email info@scienomics.com.

 

Objective

Inorganic polymers are an interesting type of material since they often have properties very different from Carbon based polymers. In many cases they provide better heat resistance (preferred as fire retardants) or have a different bio-compatibility (better sub-cutaneous behavior). The most prominent family of inorganic polymers are Silicones, known for their ability to repel water and as all purpose elastomers. Blended with organic polymers and for example Polyhedral Oligomeric Silsesquioxanes (POSS, an inorganic oligomer), they also make excellent membrane materials. Another inorganic polymer class often used as membranes are Polyphospazenes, which are also know for their good biocompatibilty.

In this webinar we will demonstrate how these types of materials can be studied with a variety of molecular modeling techniques, including atomistic simulations and mesoscale modeling. The typical workflow to generate results from molecular modeling involves the steps BUILD > SIMULATE > ANALYZE which can all be performed with SCIENOMICS' multiscale simulation platform, MAPS, will be demonstrated. In particular we will demonstrate how to link simulation results with macroscopic properties.

Applications with a significant impact on industrial R&D will be addressed, with a focus on

  • Silicones as High Chi materials for directed self assembling (DSA) materials
  • POSS and Silicones for membrane applications
  • Polyphospazenes for biomedical and membrane applications

Scienomics MAPS multiscale platform will be used to build model systems, simulate at the appropriate level of detail and analyze the results to connect them with the properties of interest. Anyone interested in inorganic based polymers will benefit from this free webinar and Q&A session. We will be pleased to have you with us!

 

About SCIENOMICS' MAPS
SCIENOMICS is recognized by its customers worldwide as the best solution provider in Materials Simulations. MAPS platforms thanks to its Scientific and Technical completeness is accepted as the industry-leading Materials Simulations platform and its users in industry and research institutions trust MAPS to BUILD > SIMULATE > ANALYZE complex materials and processes and guide experiment.

  • BUILD any type of polymers, composites, amorphous systems and mixtures, crystal structures, surfaces and interfaces, thermosets and cross-linked polymers, alloys and get direct access to large crystal databases and the corresponding publications.
  • SIMULATE using ABINIT, Quantum Espresso, NWChem, MOPAC, LAMMPS, GROMACS, Towhee and Scienomics' Monte Carlo / Chain Altering moves engine, Chameleon and GUIs to Turbomole and VASP. Exploit the untapped potential of your data using MAPS Machine Learning technology.
  • ANALYZE all type of properties including graphs, 3D-grid data and generate valuable properties such as viscosity, elastic properties, optical properties, heat of adsorption, energy barriers and many more.
  • DEPLOY seamlessly all MAPS simulation capability you need using MAPS-WORKFLOW technology and explore all potential solutions through a smart and scalable virtual High-throughput screening.

Anyone interested in chemical reactivity and smart materials simulations will benefit from this free webinar and Q&A session. We will be pleased to have you with us!

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