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- Guoai Pan, James F. Ely, Clare McCabe, Dennis J. Isbister
- The Journal of chemical physics
- 2005

We apply an operator splitting method to develop a simulation algorithm that has complete analytical solutions for the Gaussian thermostated SLLOD equations of motion [D. J. Evans and G. P. Morriss, Phys. Rev. A 30, 1528 (1984)] for a system under shear. This leads to a homogeneous algorithm for performing both equilibrium and nonequilibrium isokinetic… (More)

- Guoai Pan, Clare McCabe
- The Journal of chemical physics
- 2006

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… (More)

- Erkan Tüzel, Guoai Pan, Daniel M. Kroll
- The Journal of chemical physics
- 2010

Capillary waves have been observed in systems ranging from the surfaces of ordinary fluids to interfaces in biological membranes and have been one of the most studied areas in the physics of fluids. Recent advances in fluorescence microscopy and imaging enabled quantitative measurements of thermally driven capillary waves in lipid monolayers and bilayers,… (More)

Shear viscosity of n-decane was computed using the molecular stress transient time correlation function (TTCF) formalism for the wide range of shear rates from 1.7 10 s 1 to 2.13 10 s . In earlier work calculations were presented for the shear viscosity of n-decane using the atomic stress formalism of the TTCF method (G. Pan and C. McCabe, J. Chem. Phys.… (More)

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