Webinar: Predicting Petroleum Fraction Thermophysical Properties - Advances in Molecular Simulation 

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Using three examples of heavy petroleum fractions, Senior Scientist, Dr. Marianna Yiannourakou, demonstrates the reliability and predictive power of molecular simulations for thermophysical property calculations:
 
• VLE properties of cyclic and polycyclic molecules
• Correlations for ideal heat capacity and enthalpy with temperature
• Compositional modeling of crude oils

Marianna will demonstrate how newly extended forcefields and correlation models can accelerate workflows, saving time and increasing productivity.

Dr. Marianna Yiannourakou 

Dr. Yiannourakou is a senior research scientist and developer at Materials Design. Her focus is on property prediction of fluids (soft matter in general) using classical molecular simulations.

The MedeA Atomistic Modeling and Simulation Environment
 

MedeA is the leading software environment for atomistic materials modeling, used by thousands of customers at more than 500 institutions worldwide. Scientists and engineers in industry and research institutions rely on MedeA to simulate materials properties and understand diverse phenomena. MedeA enables users to create better products through the accurate simulation of materials properties.

MedeA integrates world-leading structural databases (totaling over 980,000 entries), electronic structure programs (VASP, Gaussian, MOPAC), molecular dynamics (LAMMPS), and Monte Carlo methods (GIBBS) with a host of powerful building, editing, and analysis tools in a unified environment allowing the creation of efficient workflows. Its innovative high-throughput (HT) capabilities enable the exploitation of computational resources.

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