Sumi Tomonari, Imazaki Nobuyuki, Sekino Hideo
Department of Knowledge-based Information Engineering, Toyohashi University of Technology, Tempaku-cho, Toyohashi, 441-8580 Japan.
Phys Rev E Stat Nonlin Soft Matter Phys. 2009 Mar;79(3 Pt 1):030801. doi: 10.1103/PhysRevE.79.030801. Epub 2009 Mar 12.
Density fluctuation effects on the conformation of a polymer chain in a supercritical solvent were investigated by performing a multiscale simulation based on the density-functional theory. We found (a) a universal swelling of the polymer chain near the critical point, irrespective of whether the polymer chain is solvophilic or solvophobic, and (b) a characteristic collapse of the polymer chain having a strong solvophilicity at a temperature slightly higher than the critical point, where the isothermal compressibility becomes less than the ideal one.