. 2019 Jan 30;9(7):4072–4081. doi: 10.1039/c8ra09706b

Interaction energy between a single PEI chain and CO₂–EtOH co-blowing agent obtained from MD simulations.

Compositions	E _PCE (kJ mol⁻¹)	E _PEI (kJ mol⁻¹)	E _CE (kJ mol⁻¹)	E _inter (kJ mol⁻¹)
PEI/CO₂	7753.67	787.61	6420.47	545.59
PEI/CO₂–15% EtOH	7188.69	780.04	6244.68	163.97
PEI/CO₂–30% EtOH	12 101.28	6998.86	5667.01	−564.58
PEI/CO₂–45% EtOH	4302.21	842.68	4678.33	−1218.80
PEI/CO₂–60% EtOH	2327.62	587.90	3042.50	−1302.78

Interaction energy between a single PEI chain and CO2–EtOH co-blowing agent obtained from MD simulations.