Hydrotropic Solubilization by Urea Derivatives: A Molecular Dynamics Simulation Study

Table 3

Energies of hydrotropic solubilization in four hydrotropic systems.

	NF + UR + Water	UR + Water	NF + MU + Water	MU + Water	NF + EU + Water	EU + Water	NF + BU + Water	BU + Water	NF + Water	Water
Average total energy (2-3 ns), kJ/mol water	−74.455	−74.382	−59.01 7	−58.927	−63.206	−63.037	−42.794	−42.614	−24.427	−24.854
SD	0.312	0.302	0.325	0.326	0.353	0.338	0.325	0.342	0.273	0.286
Δ𝐸^∗, kJ/mol water	−0.500		−0.517		−0.596		−0.607
SD	0.293		0302		0.313		0.306

^∗Δ𝐸=Δ𝐸_aggreagation=𝐸_NF+HA+water−𝐸_HA+water−𝐸_NF+water+𝐸_water, where Has are hydrotropic agents, that is, UR, MU, EU, and BU, respectively.