SUMMARYThis work presents an implicit finite volume approach to simulate the three-dimensional mold filling problems encountered during the injection molding. The described numerical model deals with the three-dimensional isothermal flow of incompressible, high-viscous Newtonian fluids with moving interfaces. The collocated finite volume method and the SIMPLE segregated algorithm are used to discretize and solve the Navier-Stokes equation. In addition, a bounded compressive high-resolution differencing scheme is adopted to solve the advection equation to capture the interface on a Eulerian framework. This approach effectively solves the flow field in terms of CPU time and memory storage as well as the complicated three-dimensional melt front topology. Several two-and three-dimensional examples are presented to validate the presented approach and illustrate its capabilities. This method can more accurately predict the critical three-dimensional phenomena encountered during mold filling than the existing Hele-Shaw analysis model. The presented numerical approach has been proven to be a highly effective and flexible tool for simulating mold filling problems.

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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. At lower shear rates of gamma<1 x 10(11) s(-1), the relationships between the thermodynamic variables at nonequilibrium states closely approximate those at equilibrium states, namely, the liquid is very near its Newtonian fluid regime. Conversely, at extreme shear rates of gamma>1 x 10(11) s(-1), specific behavior of shear dilatancy is observed in the variations of nonequilibrium thermodynamic states. Significantly, by analyzing the effects of changes in temperature, pressure, and density on shear flow system, we report a variety of rheological properties including the shear thinning relationship between viscosity and shear rate, zero-shear-rate viscosity, rotational relaxation time, and critical shear rate. In addition, the flow activation energy and the pressure-viscosity coefficient determined through Arrhenius and Barus equations acceptably agree with the related experimental and MD simulation results.

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