Materials Modeling and Simulations Webinar - 28-02-2018

Topic: Exploring Chemical Reactivity 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



Catalytic reactions are ubiquitous and play a crucial role in producing important chemicals such as polymers, bulk and specialty chemicals. Insights into chemical reactivity is key to fine-tuning process conditions, increasing product yield, and improving selectivity. Experiments provide process "know-how" but fail to provide key answers for process "know-why".  Computational Chemistry and Molecular Simulations fill this knowledge gap and provides critical information for decision-making. The trade-marked concept of  BUILD > SIMULATE > ANALYZE introduced by SCIENOMICS' MAPS Simulation platform will be demonstrated through three Real Life applications namely:

  • Stereospecific polymerization of propylene
  • Designing new catalysts using machine-learning and ab-initio program
  • Understanding the discoloration process of polymer packaging materials
  • Exploring the thermal decomposition of refrigerants

The key insights into the underlying materials will be highlighted as well as how Computational Chemistry can help understanding Chemical Reactivity  and guide experiments to improve the design and optimization of these materials.

Reactivity can be studied within MAPS using ABINIT, Quantum Espresso, NWChem, MOPAC, LAMMPS (with ReaxFF and COMB3 potentials).


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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