On the continuum modelling of segregation of granular mixtures during hopper emptying in core flow mode

In this paper, the application of a continuum model is presented, which deals with the discharge of multi-component granular mixtures in core flow mode. The full model description is given (including the constitutive models for the segregation mechanism) and the interactions between particles at the microscopic level are parametrised in order to predict the development of stagnant zone boundaries during core flow discharges. Finally, the model is applied to a real industrial problem and predictions are made for the segregation patterns developed during mixture discharge in core flow mode.

Predictions of segregation of granular material with the aid of PHYSICA, a 3-D unstructured finite-volume modelling framework

In this paper a continuum model for the prediction of segregation in granular material is presented. The numerical framework, a 3-D, unstructured grid, finite-volume code is described, and the micro-physical parametrizations, which are used to describe the processes and interactions at the microscopic level that lead to segregation, are analysed. Numerical simulations and comparisons with experimental data are then presented and conclusions are drawn on the capability of the model to accurately simulate the behaviour of granular matter during flow.

Analysis and modeling of heaping behavior of granular mixtures within a computational mechanics framework

This paper presents a continuum model of the flow of granular material during filling of a silo, using a viscoplastic constitutive relation based on the Drucker-Prager plasticity yield function. The performed simulations demonstrate the ability of the model to realistically represent complex features of granular flows during filling processes, such as heap formation and non-zero inclination angle of the bulk material-air interface. In addition, micro-mechanical parametrizations which account for particle size segregation are incorporated into the model. It is found that numerical predictions of segregation phenomena during filling of a binary granular mixture agree well with experimental results. Further numerical tests indicate the capability of the model to cope successfully with complex operations involving granular mixtures.

A computational study of segregation in granular material during heaping

A continuum model of the flow of granular material during silo filling using a viscoplastic constitutive relation is presented in this paper. The constitutive model is based on the Drucker-Prager plasticity yield function. The simulation results give a realistic representation of complex features of granular flows during filling processes, such as heap formation and non-zero inclination angle of the material-air interface. The model is also coupled within the same framework with novel micro-mechanical parametrisations and the process of segregation during filling of granular mixtures can also be modelled.

Vibrational spectra of α-amino acids in the zwitterionic state in aqueous solution and the solid state: DFT calculations and the influence of hydrogen bonding

The zwitterionic forms of the two simplest alpha-amino acids, glycine and l-alanine, in aqueous solution and the solid state have been modeled by DFT calculations. Calculations of the structures in the solid state, using PW91 or PBE functionals, are in good agreement with the reported crystal structures, and the vibrational spectra computed at the optimized geometries provide a good fit to the observed IR and Raman spectra in the solid state. DFT calculations of the structures and vibrational spectra of the zwitterions in aqueous solution at the B3-LYP/cc-pVDZ level were found to require both explicit and implicit solvation models. Explicit solvation was modeled by inclusion of five hydrogen-bonded water molecules attached to each of the five possible hydrogen-bonding sites in the zwitterion and the integration equation formalism polarizable continuum model (IEF-PCM) was employed, providing a satisfactory fit to observed IR and Raman spectra. Band assignments are reported in terms of potential-energy distributions, which differ in some respects to those previously reported for glycine and l-alanine.

A multi-scale atomistic-continuum modelling of crack propagation in a two-dimensional macroscopic plate

A novel multi-scale seamless model of brittle-crack propagation is proposed and applied to the simulation of fracture growth in a two-dimensional Ag plate with macroscopic dimensions. The model represents the crack propagation at the macroscopic scale as the drift-diffusion motion of the crack tip alone. The diffusive motion is associated with the crack-tip coordinates in the position space, and reflects the oscillations observed in the crack velocity following its critical value. The model couples the crack dynamics at the macroscales and nanoscales via an intermediate mesoscale continuum. The finite-element method is employed to make the transition from the macroscale to the nanoscale by computing the continuum-based displacements of the atoms at the boundary of an atomic lattice embedded within the plate and surrounding the tip. Molecular dynamics (MD) simulation then drives the crack tip forward, producing the tip critical velocity and its diffusion constant. These are then used in the Ito stochastic calculus to make the reverse transition from the nanoscale back to the macroscale. The MD-level modelling is based on the use of a many-body potential. The model successfully reproduces the crack-velocity oscillations, roughening transitions of the crack surfaces, as well as the macroscopic crack trajectory. The implications for a 3-D modelling are discussed.

A computational model for defect prediction in shape castings based on the interaction of free surface flow, heat transfer, and solidification phenomena

High-integrity castings require sophisticated design and manufacturing procedures to ensure they are essentially macrodefect free. Unfortunately, an important class of such defects—macroporosity, misruns, and pipe shrinkage—are all functions of the interactions of free surface flow, heat transfer, and solidication in complex geometries. Because these defects arise as an interaction of the preceding continuum phenomena, genuinely predictive models of these defects must represent these interactions explicitly. This work describes an attempt to model the formation of macrodefects explicitly as a function of the interacting continuum phenomena in arbitrarily complex three-dimensional geometries. The computational approach exploits a compatible set of finite volume procedures extended to unstructured meshes. The implementation of the model is described together with its testing and a measure of validation. The model demonstrates the potential to predict reliably shrinkage macroporosity, misruns, and pipe shrinkage directly as a result of interactions among free-surface fluid flow, heat transfer, and solidification.

Micro-mechanical parameterisations for continuum modelling of granular material using the discrete element method

The present work uses the discrete element method (DEM) to describe assemblies of particulate bulk materials. Working numerical descriptions of entire processes using this scheme are infeasible because of the very large number of elements (1012 or more in a moderately sized industrial silo). However it is possible to capture much of the essential bulk mechanics through selective DEM on important regions of an assembly, thereafter using the information in continuum numerical descriptions of particulate processes. The continuum numerical model uses population balances of the various components in bulk solid mixtures. It depends on constitutive relationships for the internal transfer, creation and/or destruction of components within the mixture. In this paper we show the means of generating such relationships for two important flow phenomena – segregation whereby particles differing in some important property (often size) separate into discrete phases, and degradation, whereby particles break into sub-elements, through impact on each other or shearing. We perform DEM simulations under a range of representative conditions, extracting the important parameters for the relevant transfer, creation and/or destruction of particles in certain classes within the assembly over time. Continuum predictions of segregation and degradation using this scheme are currently being successfully validated against bulk experimental data and are beginning to be used in schemes to improve the design and operation of bulk solids process plant.