Solvent effect on translational diffusivity and orientational mobility of polymers in solution: A molecular dynamics study

• Published in: The Journal of chemical physics Vol. 99; no. 3; pp. 2235 - 2246
• Main Authors: Bahar, Ivet, Badur, Bertan, Doruker, Pemra
• Format: Journal Article
• Language: English
• Published: Woodbury, NY American Institute of Physics 01.08.1993
• Subjects: Applied sciences; Exact sciences and technology; Organic polymers; Physicochemistry of polymers; Properties and characterization; Solution and gel properties; Solvent effect; Autocorrelation function; Chemical solution; Translational diffusion; Molecular orientation; Simulation; Molecular dynamics method; Theoretical study; Polymer

Molecular dynamics simulations have been performed for a bead–spring model chain of 30 beads immersed in 738 solvent molecules. The solvent–solute interaction energy εbs has been varied in the range 0.1≤εbs≤0.8 kcal/mol to assess the role and importance of solvent type on the dynamic and equilibrium...