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• W2164969833 abstract "Nonequilibrium molecular dynamics (NEMD) simulations were performed and the transient time correlation function (TTCF) method applied to calculate the shear viscosity of n-decane. Using the TTCF method we were able to calculate the viscosity at shear rate orders of magnitude lower than is possible by direct NEMD simulation alone. For the first time for a molecular fluid, we were able to simulate shear rates accessible by experimental measurements, which are typically performed at shear rates well below those accessible by NEMD simulation. The TTCF method allows us to close the gap between the lowest shear rates accessible by MD simulation and the highest shear rates possible in experimental studies. Additionally a multiple time step method for Gaussian thermostatted SLLOD equations of motion was developed following earlier work [G. A. Pan et al., J. Chem. Phys. 122, 4114 (2005)] for atomic fluids." @default.
• W2164969833 created "2016-06-24" @default.
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• W2164969833 date "2006-11-21" @default.
• W2164969833 modified "2023-09-23" @default.
• W2164969833 title "Prediction of viscosity for molecular fluids at experimentally accessible shear rates using the transient time correlation function formalism" @default.
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• W2164969833 doi "https://doi.org/10.1063/1.2364899" @default.
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• W2164969833 hasPublicationYear "2006" @default.
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