Molecular structural property and potential energy dependence on nonequilibrium-thermodynamic state point of liquid n-hexadecane under shear.

Extensive computer experiments have been conducted in order to shed light on the macroscopic shear flow behavior of liquid n-hexadecane fluid under isobaric-isothermal conditions through the nonequilibrium molecular dynamic methodology. With respect to shear rates, the accompanying variations in structural properties of the fluid span the microscopic range of understanding from the intrinsic to extrinsic characteristics. As drawn from the average value of bond length and bond angle, the distribution of dihedral angle, and the radius distribution function of intramolecular and intermolecular van der Waals distances, these intrinsic structures change with hardness, except in the situation of extreme shear rates.

Linear viscoelasticity and thermorheological simplicity of n-hexadecane fluids under oscillatory shear via non-equilibrium molecular dynamics simulations.

A small amplitude oscillatory shear flows with the classic characteristic of a phase shift when using non-equilibrium molecular dynamics simulations for n-hexadecane fluids. In a suitable range of strain amplitude, the fluid possesses significant linear viscoelastic behavior. Non-linear viscoelastic behavior of strain thinning, which means the dynamic modulus monotonously decreased with increasing strain amplitudes, was found at extreme strain amplitudes.

Master curves and radial distribution functions for shear dilatancy of liquid n-hexadecane via nonequilibrium molecular dynamics simulations.

Shear dilatancy, a significant nonlinear behavior of nonequilibrium thermodynamics states, has been observed in nonequilibrium molecular dynamics (NEMD) simulations for liquid n-hexadecane fluid under extreme shear conditions. The existence of shear dilatancy is relevant to the relationship between the imposed shear rate gamma and the critical shear rate gamma(c). Consequently, as gamma View Article and Find Full Text PDF

Material functions of liquid n-hexadecane under steady shear via nonequilibrium molecular dynamics simulations: temperature, pressure, and density effects.

Computer experiments of rheology regarding the effects of temperature (T), pressure (P), and density (rho) on steady shear flow material functions, which include viscosity (eta) and first and second normal stress coefficients (psi(1) and psi(2)) depending on shear rate (gamma), have been conducted via nonequilibrium molecular dynamics simulations for liquid n-hexadecane. Straightforwardly, using both characteristic values of a zero-shear-rate viscosity and critical shear rate, eta-gamma flow curves are well normalized to achieve the temperature-, pressure-, and density-invariant master curves, which can be formulary described by the Carreau-Yasuda rheological constitutive equation. Variations in the rate of shear thinning, obviously exhibiting in eta-gamma, psi(1)-gamma, and -psi(2)-gamma relationships, under different T, P, and rho values, are concretely revealed through the power-law model's exponent.

Shear thinning and shear dilatancy of liquid n-hexadecane via equilibrium and nonequilibrium molecular dynamics simulations: Temperature, pressure, and density effects.

Equilibrium and nonequilibrium molecular dynamics (MD) simulations have been performed in both isochoric-isothermal (NVT) and isobaric-isothermal (NPT) ensemble systems. Under steady state shearing conditions, thermodynamic states and rheological properties of liquid n-hexadecane molecules have been studied. Between equilibrium and nonequilibrium states, it is important to understand how shear rates (gamma) affect the thermodynamic state variables of temperature, pressure, and density.