Physics of the Solid State
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- 2024
- 2023
- 2022
Estimation of second viral coefficient for polypropylene in organic solvents by computer simulation
Egorov V. I.
1, Maksimova O. G.
1
1Cherepovets State University, Cherepovets, Russia
Email: rvladegorov@rambler.ru
We present two new methods to estimate the value of the second viral coefficient for dilute polymer solutions. The first method utilizes the results of molecular dynamics simulation; the second one is based on the hybrid approach, which combines Monte-Carlo simulation with a numerical solution of the Ornstein-Zernike equation. The results show that both methods give the correct ascending arrangement of second viral coefficients for polypropylene solutions in organic solvents. The method based on molecular dynamics has a precision advantage, while the hybrid approach has better performance. Keywords: polymer solutions, second viral coefficient, molecular dynamics, Monte-Carlo, Ornstein-Zernike equation.
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