The DPD formalism. DPD was formulated by Hoogerbrugge and Koelman as a coarse-grained molecular dynamics approach to simulate the hydrodynamic phenomena. Shortly after, Espanol and Warren, and Groot and Warren, reformulated it, providing with a robust statistical mechanics base. In DPD, atomic groups are lumped into coarse-grained beads that move according to an MD scheme, while each CG bead in the system is acted upon by a total force exerted by its neighboring beads, The drag force represents the viscous forces in the fluid, and is determined by the friction coefficient 𝛾 and the relative velocities between the particles 𝒗 𝑖𝑗 = 𝒗 𝑖 -𝒗 𝑗 , while the random force represents thermal motion and is modelled with the random noise function 𝜃 𝑖𝑗 , that is Gaussian distributed. 𝜎 2 = 2𝛾𝑘 𝐵 𝑇 and 𝑤 𝑅 = √𝑤 𝐷 = 1 -𝑟 𝑖𝑗 /𝑅 𝑖𝑗 . The electrostatic interactions, 𝑭 𝑖𝑗 𝐸 (𝑟 𝑖𝑗 ) between charged beads are incorporated with the smeared charge approach, developed by Melchor et al. The bonded interactions are represented by harmonic forces. 𝑭 𝑖𝑗 𝐵 = -𝐾 𝑖𝑗 𝐵 (𝑟 𝑖𝑗 -𝑙 𝑖𝑗 ) 𝒓 ̂𝑖𝑗 , restrain bond lengths 𝑙 𝑖𝑗 with the bond force constant 𝐾 𝑖𝑗 𝐵 for the bead pair 𝑖 and 𝑗. Similarly, 𝐹 𝐴 (𝜃 𝑖𝑗𝑘 ) = -𝐾 𝐴 (𝜃 𝑖𝑗𝑘 -𝜃 𝑖𝑗𝑘 0 ) represent angular forces that keep bond angles to the equilibrium value 𝜃 𝑖𝑗𝑘 0 , with the angle force constant 𝐾 𝐴 . In DPD, simulations are run with reduced units; energy and temperatures are measured in units of 𝑘 𝐵 𝑇 = 1, mass in units of the DPD water particles and the length in units of 𝑅 𝑐 = 1, which is the size of a water particle (see below).