Dissipative Particle Dynamics interaction parameters from ab initio calculations

- A novel approach is presented to parameterize DPD conservative interactions.
- Atomic-scale information is mapped onto the meso-scale interactions.
- The electrostatic interactions are implicitly considered through the aij parameter.
- The method is used to derive the parameters of a system including charged species.
- DPD simulation results of the case study system are in agreement with those of MD.