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3 papers · 1 filter
Phenol release from pNIPAM hydrogels: Scaling Molecular Dynamics simulations with Dynamical Density Functional Theory
H. A. Pérez-RamÃrez, 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…
Non-equilibrium (thermo)dynamics of colloids under mobile piston compression
Arturo Moncho-Jordá, José López-Molina, Joachim Dzubiella
We investigate the non-equilibrium compression of a confined hard-sphere colloidal fluid driven by a mobile boundary within dynamical density functional theory. The system consists…
Mobility-induced phase separation in a binary mixture of active Brownian particles
D. Jiménez-Flores, A. RodrÃguez-Rivas, J. M. Romero-Enrique
In this paper, we report a Brownian dynamics simulation of the mobility-induced phase separation which occurs in a two-dimensional binary mixture of active soft Brownian particles,…