Abstract:
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, molecular dynamics method, monte carlo method, Ornstein–Zernike equation.
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