Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 120, Issue 13, Pages 3434-3440Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcb.6b00228
Keywords
-
Categories
Funding
- Deutsche Forschungsgemeinschaft [SFB 985]
- University of California National Laboratory Labfee Program [237353]
- IT center of RWTH Aachen University [rwth0068]
Ask authors/readers for more resources
NIPAM (N-isopropylacrylamide)-based polymers in water show many interesting properties in experiments, including a lower critical solution temperature (LCST) at 305 K and a conformational transition of single chains at the same temperature. The results of many simulation studies suggest that standard force fields are able to describe the conformational transition and the phase equilibrium well. We show by performing long molecular dynamics simulations of the direct liquid-liquid phase equilibrium of NIPAM trimers in water that there is no LCST in the expected temperature range for any of the force fields under study. The results show further that the relaxation times of single-chain simulations are considerably longer than anticipated. Conformational transitions of single polymers can therefore not necessarily be used as surrogates for a real phase transition.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available