Materials Modeling and Simulations Webinar - 25-10-2018

Designing Flavors and Fragrances 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



SCIENOMICS is honored to host Dr. David Kane (Research Scientist at Altria Client Services) who will present how materials simulations can determine the relative diffusion coefficients of medium sized flavor molecules in polymers. We will also showcase how flavors and fragrances, essential components in food, cosmetics, and household products can be designed with the typical workflow: BUILD > SIMULATE > ANALYZE capable to assess their sensory perception, volatility, diffusion through packaging materials.


Applications will include:

  • Modeling transport of aroma compounds through packaging material
  • QSPR-based prediction of odor threshold of flavors
  • Property prediction and phase equilibrium of aroma compounds

Anyone interested in flavors and fragrances and molecular modeling will benefit from this free webinar and Q&A session. We will be pleased to have you with us!


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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