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• W82556460 abstract "In this thesis, we use equilibrium molecular dynamics (EMD) methods to investigate the nonlocal viscosity of atomic and molecular fluids. Firstly, we present an extended analysis of the wavevector dependent shear viscosity of monatomic and diatomic (liquid chlorine) fluids over a wide range of wavevectors and for a variety of state points. The analysis is based on EMD simulations, which involves the evaluation of transverse momentum density and shear stress autocorrelation functions. The results suggest that the real space viscosity kernels ofmonatomic and diatomic fluids depend sensitively on the density, the potential energy function and the choice of fitting function in reciprocal space. It is shown that the reciprocal space shear viscosity data can be fitted to two different simple functional forms over the entire density, temperature andwavevector range: a function composed of n-Gaussian terms and a Lorentzian type function. Overall, the real space viscosity kernel of these systems has a width of 3 to 6 atomic diameters which means that a generalized hydrodynamic constitutive relation is required for fluids with strain rates that vary nonlinearly over distances of the order of these dimensions. Secondly, the wavevector dependent shear viscosity for more complex molecular fluids such as butane and polymer chains have been determined. The density, temperature and chain length dependencies of the reciprocal and real space viscosity kernels are presented. We find that the density has a major effect on the shape of the kernel. The temperature range and chain lengths considered here have by contrast less impact on the overall normalized shape. Functional forms that fit the wavevector dependent kernel data over a large density and wavevector range have also been tested. Finally, a structural normalization of the ker-" @default.
• W82556460 created "2016-06-24" @default.
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• W82556460 date "2010-01-01" @default.
• W82556460 modified "2023-09-27" @default.
• W82556460 title "Computational nanofluidics: nonlocal viscosity kernel" @default.
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