Upcoming Webinar
Sorption and Diffusion of Small Gas Molecules in Semicrystalline Models: A Molecular-Scale Investigation
In a recent webinar we demonstrated how to model semicrystalline structures using the MedeA tools. In this presentation we use the same structures to calculate CO2 and CH4 sorption over a large range of pressures from 1 MPa to 40 MPa. To do this, we use a combination of Monte Carlo and Molecular Dynamics techniques iterated in cycles. With the CO2 and CH4 gas molecules thus sorbed in the polymer matrices, we use MedeA's molecular dynamics simulation tools to obtain the diffusion coefficients via Einstein's equation. The obtained sorption and diffusion coefficients fully describe the permeation properties of the polymer.
Webinar Sessions
Tuesday, March 5th:
Live Q&A
10:00 AM PST (USA)
1:00 PM EST (USA)
19:00 CET (EUROPE)
Wednesday, March 6th:
Live Q&A
07:00 AM PST (USA)
10:00 AM EST (USA)
16:00 CET (EUROPE)
20:30 IST (INDIA)
Thursday, March 7th:
Live Q&A
08:00 CET (EUROPE)
12:30 IST (INDIA)
15:00 CST (CHINA)
16:00 JST (JAPAN)
*Recording and Slides
Registrations will also include a link to the recording and slides after the sessions end.
Presenters
Dr. Boris Belin
Boris holds a Master's Degree in Materials Science from Sorbonne Université in Paris, followed by a Ph.D. at Université Paris-Saclay in partnership with Materials Design, CNRS, and IFP Energies Nouvelles.
Throughout his Ph.D., Boris delved into the intricate world of semicrystalline polymers, focusing on their morphology's impact on mechanical and transport properties using molecular simulation techniques such as molecular dynamics and Monte Carlo. A significant portion of his doctoral research involved developing an original method for constructing semicrystalline models enabling morphologies to be controlled at the molecular level.
#mechanicalproperties #semicrystalline #polymer #molecular #dynamics #LAMMPS #MedeA #compchem #materialsdesign #polymers #materialsproperties #polymerdesign #polymersimulation #software #R&D #MedeAsoftware #VASP #polymerindustry #polyethylene #polymerscience #molecularmodeling #MLP #atomisticsimulation #molecularsimulation #morphology #peek #peg #teflon #amorphous #oil #gas #pipes #tanks #rubber #pharmaceutics