[ESPResSo-users] conservative paramerters in DPD simulation

[guozhicheng222]

Dear all

 

Our simulation is a polymer binder explosive system contained 880 TATB molecules (typed 0) and 120 F₂₃₁₁ polymers (typed 1). We want to use the DPD methods to investigate the effect of temperature change after impact. The conservative potential, to depict the interactions between beads 0 and 1 and predict the thermodynamics of system, can be described by lennard-jones that contained 6 parameters (ε, σ, r_cut, c_shift and r_off, as showed in ESPresSo user's guide). Therefore, to construct our simulation model, we have to choose the correct parameters of lennard-jones potential. Our question is that how to determine the 6 parameters and make sure that they are suitable to describe the interactions between beads 0 and 1.

 

Thanks!

Zhicheng Guo