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Amorphous cis-1,4-polybutadiene P-V-T properties from atomistic simulations.
Aigul Shamsieva1, Irina Piyanzina1, Benoit Minisini2
1Institute of Physics, Kazan Federal University, Kremlyovskaya St. 18, Kazan, 420008, Republic of Tatarstan, Russia.
Journal of Molecular Modeling
|July 14, 2023
Summary
Atomistic simulations reveal a linear relationship between the glass transition temperature (Tg) and pressure for cis-1,4-polybutadiene. This study predicts Tg at zero pressure and quantifies its change with increasing pressure.
Area of Science:
- Polymer Science
- Materials Science
- Computational Chemistry
Background:
- Experimental Tg-pressure data for cis-1,4-polybutadiene is dispersed due to varied microstructures and measurement techniques.
- Atomistic simulations offer a controlled approach to study polymer behavior under varying conditions.
Purpose of the Study:
- To investigate the pressure dependence of the glass transition temperature (Tg) in cis-1,4-polybutadiene using atomistic simulations.
- To establish a reliable model for predicting Tg under different pressure conditions.
Main Methods:
- Atomistic dilatometry simulations were performed on cis-1,4-polybutadiene (MW ~5400 g/mol) using LAMMPS and the pcff+ forcefield.
- Specific volume was computed across a temperature range (10-700 K) and pressures (0-100 MPa).
- The Tait equation was used to fit the simulated specific volume data.
Main Results:
- Simulated specific volume showed a 2% deviation from experimental data.
- A linear correlation between Tg and pressure was observed.
- Predicted Tg at zero pressure is 162 K, with a rate of change (dTg/dP) of 0.24 K/MPa.
Conclusions:
- Atomistic simulations provide accurate predictions for polymer behavior under pressure.
- The linear relationship between Tg and pressure is confirmed for cis-1,4-polybutadiene.
- This study offers a valuable predictive tool for polymer processing and applications.
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