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• W2752807101 abstract "Abstract The thermal properties of the TIP3P and TIP5P water models are investigated using equilibrium and non-equilibrium molecular dynamics techniques in the presence of solid surfaces. The performance of the non-equilibrium technique for rigid molecules is found to depend significantly on the distribution of atomic degrees of freedom. An improved approach to distribute atomic degrees of freedom is proposed for which the thermal conductivity of the TIP5P model agrees more closely with equilibrium molecular dynamics and experimental results than the existing state of the art." @default.
• W2752807101 created "2017-09-15" @default.
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• W2752807101 date "2017-11-01" @default.
• W2752807101 modified "2023-09-24" @default.
• W2752807101 title "Thermal characterization assessment of rigid and flexible water models in a nanogap using molecular dynamics" @default.
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• W2752807101 doi "https://doi.org/10.1016/j.cplett.2017.09.012" @default.
• W2752807101 hasPublicationYear "2017" @default.
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