most citedPhenol release from pNIPAM hydrogels: Scaling Molecular Dynamics simulations with Dynamical Density Functional Theory

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cond-mat.soft2026★ 3 cited

Phenol release from pNIPAM hydrogels: Scaling Molecular Dynamics simulations with Dynamical Density Functional Theory

H. A. Pérez-Ramírez, A. Moncho-Jordá, G. Odriozola

We employed molecular dynamics simulations (MD) and Bennett's acceptance ratio method to compute the free energy of transfer (Delta G_trans) of phenol, methane, and 5-fluorouracil…