Table 1 Lennard–Jones parameters σ and ε and electrostatic charges q for the interaction sites (atoms) in a NiPPA molecule.

From: Liquid–liquid phase separation of N-isopropylpropionamide aqueous solutions above the lower critical solution temperature

Label

σ [Å]

ε [J/mol]

q [e]

H

2.50

125.520

0.0786

HN

0.00

0.000

0.3930

N

3.25

711.280

−0.6550

O

2.96

878.640

−0.6550

Ca

3.50

276.144

−0.2358

Cb

3.50

276.144

−0.1572

Cc

3.75

439.320

0.6550

Cd

3.50

276.144

0.1834

  1. The labels are the same as those in Fig. 1.
Back to article page