Mikhail Mazo
Senior Research Scientist of Semenov Institute of Chemical Physics RAS
1986 - PhD, Semenov Institute of Chemical Physics RAS: "Molecular Dynamic Simulation of polyethylene in Solid Phase"
1970 - MSc in biophysics, Department of Physics, Moscow State University
1986 - PhD, Semenov Institute of Chemical Physics RAS: "Molecular Dynamic Simulation of polyethylene in Solid Phase"
1970 - MSc in biophysics, Department of Physics, Moscow State University
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32 independent models were built for each polymer. Densities calculated for the modeled samples were compared with the experimental ones, giving difference of up to 6%. Accessible free volume (AFV) distribution was evaluated for the investigated polymers. It was shown that AFV for all the probe sizes decreased in a row:
PMDA > BTDA~6FDA > ODPA > BPADA, which is in line with the experimental gas transport parameters shown previously. Bimodal AFV distribution was demonstrated. Specific surface area (SSA) was calculated for the models of polymers, and fragments composing the inner surface of the free volume were determined. Analysis of
the elements of the free volume surface has shown that sp3 carbon (Сsp3), carbonyl oxygen (OC=O), and fluorine (F) atoms tend to form free volume elements, while imide nitrogen (Nimide) and ether oxygen (Oether) tend to compose polymer bulk.
32 independent models were built for each polymer. Densities calculated for the modeled samples were compared with the experimental ones, giving difference of up to 6%. Accessible free volume (AFV) distribution was evaluated for the investigated polymers. It was shown that AFV for all the probe sizes decreased in a row:
PMDA > BTDA~6FDA > ODPA > BPADA, which is in line with the experimental gas transport parameters shown previously. Bimodal AFV distribution was demonstrated. Specific surface area (SSA) was calculated for the models of polymers, and fragments composing the inner surface of the free volume were determined. Analysis of
the elements of the free volume surface has shown that sp3 carbon (Сsp3), carbonyl oxygen (OC=O), and fluorine (F) atoms tend to form free volume elements, while imide nitrogen (Nimide) and ether oxygen (Oether) tend to compose polymer bulk.