Materials Modeling and Simulations Webinar - 25-01-2018

Topic: Efficient design of additives through molecular modeling with 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


Additives are an extremely important class of materials with a very wide range of applications. In this webinar we will focus on the design of of three different classes of additives:

  1. Corrosion Inhibitors
  2. Lubrication modifiers
  3. Fragrance and Flavor additives

We will use classical and mesoscale modeling to determine the relative heat of adsorption of corrosion inhibitors on metal oxide surfaces, study the efficiency of various lubrication modifiers in diluted solutions and on surfaces as well as the diffusion of medium size flavor additives through packaging materials like Polyethylene and Polypropylene.


We will also demonstrate the typical workflow of the design process using molecular modeling, which consists of building an appropriate model, simulate the system using molecular dynamics or Monte Carlo techniques and analyze the results to make a connection with experimental results where available.


These examples will outline the typical workflow of BUILD > SIMULATE > ANALYZE within Scienomics' MAPS multiscale platform.


We will be pleased to have you with us!


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