Table 4.

MD simulations of PET surface reprotonation. Listed are the starting structures and the number of reprotonated and deprotonated carboxyl groups for total reprotonation (19–20) and gradual reprotonation (21–23) MD simulations. For each simulation, the initial coordinates were taken from the last frame of the simulations listed in the second column (see Table 2 for Sim 11). The systems were first equilibrated as described in Methods.

Sim	Start	# reprot.	#deprot.	Voltage (V)	Time (ns)
19	Sim 11	291	0	+1	30
20	Sim 11	291	0	−1	80
21	Sim 11	6	285	+1	35
22	Sim 19	7	284	+1	25
23	Sim 20	9	282	+1	25