[ESPResSo-users] Fwd: Re: conservative paramerters in DPD simulation

[Ulf Schiller]

-------- Original Message --------
Subject: Re: [ESPResSo-users] conservative paramerters in DPD simulation
Date: Mon, 10 Dec 2012 17:02:25 +0100
From: Ulf Schiller <address@hidden>
Organization: Forschungszentrum Juelich, ICS-2
To: guozhicheng222 <address@hidden>

On 12/10/2012 04:47 PM, guozhicheng222 wrote:
> Our simulation is a polymer binder explosive system contained 880 TATB
> molecules (typed 0) and 120 F_2311 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.

Zhicheng,

I don't know the definite answer to that question, unfortunately. Unless
anybody on this mailing list has incidentally come across your system,
which is unlikely, you will have to check the literature on
coarse-grained models for your specific molecules.

Another thing is to note that DPD typically generates (equilibrium)
thermodynamics of the NVT ensemble. Although there have been efforts to
implement energy conservation in DPD and SPH, I am not quite sure how
accurate temperature changes and heat transport can be captured. Be sure
to check your results carefully.

Cheers,
Ulf

--
Dr. Ulf D. Schiller                        Building 04.16, Room 3006
Institute of Complex Systems (ICS-2)       Phone:   +49 2461 61-6144
Forschungszentrum Jülich, Germany          Fax:     +49 2461 61-3180

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