Suppose I am running a molecular dynamics simulation of a polymer solution that exhibits upper critical solution temperature. From standard solution thermodynamics, we expect to see a polymer-rich zone and a polymer-lean zone. How do we spot these in a simulation cell?
Is it a visual check, or is there analysis one can perform to see this? What are some key methods one employs to check solution phase behavior?
For example, I am told that PNIPAm exhibits lower critical solution temperature (LCST) above 305 K. I expect the PNIPAm chains to congregate and so on. But my question is, what thermodynamic quantity or correlation should I be on the look out for after I have run this simulation to prove that I am seeing LCST-type phase separation?