posted on 2022-12-28, 19:10authored byPengfei Zhang, Zheng Wang, Zhen-Gang Wang
On the basis of a minimal lattice
model, we apply the
Wang–Landau
Monte Carlo (MC) algorithm and a Flory-type mean-field theory to investigate
the conformation of a homopolymer chain in a mixture of binary solvents A and B. This MC method enables us to accurately
locate the conformation transitions and to determine their nature
over a large parameter space. We find that in a good solvent A, adding a small amount of better solvent B causes a continuous collapse transition when the difference in the
solvent quality is large. Increasing the fraction of solvent B results in a smooth reswelling of the chain. We explain
these findings by the delicate interplay among the mixing entropy
of binary solvents, the chain conformational entropy, and the competition
in the interactions between the monomer and the two solvents.