Association energy ε^HB_ab,kl and bonding volume K^HB_ab,kl parameters for use within the SAFT-γ Mie group-contribution approach. For groups with several site types, the interactions are symmetrical, e.g., ε^HB_ab,kl = ε^HB_ba,kl. Interactions not reported here are set to zero.

Group k	Site of group k	Group l	Site a of group l	(εHBab,kl/kB)/K	K HB /Å3	Ref.
COOH	H	COOH	H	6427.9	0.80620	18
COOH	e1	H2O	H	1451.8	280.89	19
COOH	e2	H2O	H	1252.6	150.98	19
COOH	H	H2O	e1	2567.7	270.09	19
COOH	e1	CH2OH	H	1015.5	21.827	19
COOH	e2	CH2OH	H	547.40	53.150	19
COOH	H	CH2OH	e1	524.00	14.017	19
H2O	e1	H2O	H	1985.4	101.69	68
H2O	e1	CH2OH	H	621.68	425.00	19
H2O	H	CH2OH	e1	2153.2	147.40	19
H2O	H	COO−	e1	802.20	52.560	This work
H2O	e1	N+	H	2783.7	15.536	This work
CH2OH	e1	CH2OH	H	2097.9	62.310	19
CH2OH	H	N+	e1	1247.2	286.83	This work