Classical molecular dynamics of pure water and ions dissolved in water confined between two parallel graphene sheets; non-polarizable TIP4P/2005 water model for pure liquid and SPC/E model for ions in water; Lennard-Jones interactions for water-carbon and ions; NVT ensemble; trajectories analyzed for spin-decoherence correlations.LAMMPS
Settings
ensembleNVT
ion modelSPC/E
water modelTIP₄P/2005
species includedwater, simple ions
finite size scalingperformed
supercell size moleculesup to 15000
water carbon interaction12-6 Lennard-Jones potential
Spin-dynamics calculations of an NV-like color center using the cluster correlation expansion method and PyCCE; semiclassical and quantum models; Hahn echo coherence calculations with bath truncation and dipole cutoff tests.PyCCE
Classical molecular dynamics of pure water and ions dissolved in water confined between two parallel graphene sheets; non-polarizable TIP4P/2005 water model for pure liquid and SPC/E model for ions in water; Lennard-Jones interactions for water-carbon and ions; NVT ensemble; trajectories analyzed for spin-decoherence correlations.LAMMPS
Settings
ensembleNVT
ion modelSPC/E
water modelTIP₄P/2005
species includedwater, simple ions
finite size scalingperformed
supercell size moleculesup to 15000
water carbon interaction12-6 Lennard-Jones potential
Spin-dynamics calculations of an NV-like color center using the cluster correlation expansion method and PyCCE; semiclassical and quantum models; Hahn echo coherence calculations with bath truncation and dipole cutoff tests.PyCCE
Classical molecular dynamics of pure water and ions dissolved in water confined between two parallel graphene sheets; non-polarizable TIP4P/2005 water model for pure liquid and SPC/E model for ions in water; Lennard-Jones interactions for water-carbon and ions; NVT ensemble; trajectories analyzed for spin-decoherence correlations.LAMMPS
Settings
ensembleNVT
ion modelSPC/E
water modelTIP₄P/2005
species includedwater, simple ions
finite size scalingperformed
supercell size moleculesup to 15000
water carbon interaction12-6 Lennard-Jones potential
Spin-dynamics calculations of an NV-like color center using the cluster correlation expansion method and PyCCE; semiclassical and quantum models; Hahn echo coherence calculations with bath truncation and dipole cutoff tests.PyCCE
Classical molecular dynamics of pure water and ions dissolved in water confined between two parallel graphene sheets; non-polarizable TIP4P/2005 water model for pure liquid and SPC/E model for ions in water; Lennard-Jones interactions for water-carbon and ions; NVT ensemble; trajectories analyzed for spin-decoherence correlations.LAMMPS
Settings
ensembleNVT
ion modelSPC/E
water modelTIP₄P/2005
species includedwater, simple ions
finite size scalingperformed
supercell size moleculesup to 15000
water carbon interaction12-6 Lennard-Jones potential
Spin-dynamics calculations of an NV-like color center using the cluster correlation expansion method and PyCCE; semiclassical and quantum models; Hahn echo coherence calculations with bath truncation and dipole cutoff tests.PyCCE