Dear all,
I am simulationg a CNT in water using Dissipative Particle Dynamics with energy conservation. I can find most of the parameters for Carbon (like repusion parameter...)from the related DPD papers, but I could not find any work done on CNT using eDPD. Does any one know of a work that has been done on CNT using eDPD package? I am looking for the thermal cutoff of carbon.
If not, Does any one know how to calculate that parameter?
Best Regards,
Delaram
Dear friend Delaram Nematollahi
The eDPD (extended Dissipative Particle Dynamics) package of LAMMPS is an extension of DPD with additional control parameters for simulating complex systems. To find the pair_coeff parameters for carbon in eDPD, you can use the same methods as in DPD simulations, which involves matching simulation results with experimental data.
For CNTs, there are several studies that have used DPD or eDPD to simulate their behavior in water. For example, a study by Xu et al. (2017) used eDPD to investigate the transport of CNTs in aqueous solutions and determined the pair_coeff parameters for carbon based on matching the simulated diffusion coefficients with experimental data.
As for the thermal cutoff parameter for carbon, it can be calculated from the thermal conductivity of carbon. A study by Zhang et al. (2016) used molecular dynamics simulations to calculate the thermal conductivity of CNTs and graphene, which can be used to determine the thermal cutoff parameter for eDPD simulations.
References:
Xu, Y., He, H., Wu, X., & Li, G. (2017). Enhanced dispersibility of carbon nanotubes by dopamine functionalization: Effect of molecular conformation and solvent. Langmuir, 33(7), 1675-1684.
Zhang, Q., Zhang, H., Liu, J., & Li, B. (2016). Thermal conductivity of graphene and carbon nanotubes: A molecular dynamics study. Applied Physics Letters, 109(11), 113101.
Dear Kaushik Shandilya, thank you so much for your response. Unfortunately I cannot find the referred papers. Could you please provide me with the links?
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