. Author manuscript; available in PMC: 2024 Oct 12.

Published in final edited form as: J Phys Chem B. 2023 Oct 3;127(40):8690–8696. doi: 10.1021/acs.jpcb.3c05343

Table 1.

Electrostatic Charge and Lennard-Jones Size and Energy Well-Depth parameters for Different Atom Types in Na₂HPO₄

atom	charge	radius parameter(R_min/2)	well-depth parameter (ε)
P	1.100	2.15	−0.585
ON3	−0.900	1.70	−0.1200
ON4	−0.730	1.77	−0.1521
HN4	0.330	0.2245	−0.460
SOD	1.000	1.41075	−0.0469