TY - JOUR
T1 - Decane under shear
T2 - A molecular dynamics study using reversible NVT-SLLOD and NPT-SLLOD algorithms
AU - Mundy, Christopher J.
AU - Siepmann, J. Ilja
AU - Klein, Michael L.
PY - 1995
Y1 - 1995
N2 - In a recent article [J. Chem. Phys. 102, 3376 (1995)] molecular dynamics (MD) was used to calculate the shear viscosity of liquid n-decane using an intermolecular potential that reproduces the liquid-vapor coexistence as well as the critical temperature. Semi-quantitative agreement with experiment was obtained. To further test the model, n-decane is examined under shear using reversible nonequilibrium molecular dynamics (NEMD) in both the isothermal-isobaric (NPT) and the canonical (NVT) ensembles. The algorithm proposed herein, for studying a molecular system, is an atomic version of the so-called SLLOD algorithm originally introduced by Edberg, Evans, and Morriss [J. Chem. Phys. 84, 6933 (1986)]. Results obtained by Daivis and Evans [J. Chem. Phys. 100, 541 (1994)] indicating the disappearance of a high shear-rate (γ) thickening regime when the simulations are performed in the NPT ensemble are corroborated. The "plateau" region, where the viscosity is essentially independent of shear-rate, γ is examined in detail in order to interpolate back to the Green-Kubo value.
AB - In a recent article [J. Chem. Phys. 102, 3376 (1995)] molecular dynamics (MD) was used to calculate the shear viscosity of liquid n-decane using an intermolecular potential that reproduces the liquid-vapor coexistence as well as the critical temperature. Semi-quantitative agreement with experiment was obtained. To further test the model, n-decane is examined under shear using reversible nonequilibrium molecular dynamics (NEMD) in both the isothermal-isobaric (NPT) and the canonical (NVT) ensembles. The algorithm proposed herein, for studying a molecular system, is an atomic version of the so-called SLLOD algorithm originally introduced by Edberg, Evans, and Morriss [J. Chem. Phys. 84, 6933 (1986)]. Results obtained by Daivis and Evans [J. Chem. Phys. 100, 541 (1994)] indicating the disappearance of a high shear-rate (γ) thickening regime when the simulations are performed in the NPT ensemble are corroborated. The "plateau" region, where the viscosity is essentially independent of shear-rate, γ is examined in detail in order to interpolate back to the Green-Kubo value.
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U2 - 10.1063/1.469922
DO - 10.1063/1.469922
M3 - Article
AN - SCOPUS:36449005168
SN - 0021-9606
VL - 103
SP - 10192
EP - 10200
JO - The Journal of chemical physics
JF - The Journal of chemical physics
IS - 23
ER -