Good morning,

I am utilizing computational methods to calculate χ_FH parameters of flavonoids in some solvents to use as imput to DPD simulations. I did it by calculating the energy of mixing E_mix by molecular dynamics of pure and mixed components. Then I would determine the E_mix from cohesive energy densities. Most of the χ_FH parameters that I obtain are negative (the studied molecules are, in fact, miscible in the solvents),

The problem is:

Some of the the values are negative and high in module (example: -12) and in response to that the DPD repulsion parameters (by Groot & Warren’s approach) have a negative sign, which render the results no longer meaningful.

Had anyone parameterised a similar system for DPD using χ_FH parameters, or could suggest an alternative approach?

Thank you

Best regards

Felipe