3D Phase-Field Simulations Explain Experimental Observations of Structure Formation in Ice-Templated Materials

Freeze casting is a promising processing technique that provides a means to mimic natural materials with hierarchical designs over several length-scales with biomedical applications. Directional solidification of ceramic-based suspensions in water. 3D quantitative phase-field simulation with massive parallel computing at the experimentally relevant time and length scales. Objective and Approach: Qualitative comparisons between phase-field simulations and freeze casting experiments to understand top hierarchical levels in the freeze-cast material

Exclusion processes: short range correlations induced by adhesion and contact interactions

We analyze the out-of-equilibrium behavior of exclusion processes where agents interact with their nearest neighbors, and we study the short-range correlations which develop because of the exclusion and other contact interactions. The form of interactions we focus on, including adhesion and contact-preserving interactions, is especially relevant for migration processes of living cells. We show the local agent density and nearest-neighbor two-point correlations resulting from simulations on two dimensional lattices in the transient regime where agents invade an initially empty space from a source and in the stationary regime between a source and a sink. We compare the results of simulations with the corresponding quantities derived from the master equation of the exclusion processes, and in both cases, we show that, during the invasion of space by agents, a wave of correlations travels with velocity v(t) ~ t^(-1/2). The relative placement of this wave to the agent density front and the time dependence of its height may be used to discriminate between different forms of contact interactions or to quantitatively estimate the intensity of interactions. We discuss, in the stationary density profile between a full and an empty reservoir of agents, the presence of a discontinuity close to the empty reservoir. Then, we develop a method for deriving approximate hydrodynamic limits of the processes. From the resulting systems of partial differential equations, we recover the self-similar behavior of the agent density and correlations during space invasion

Towards the Development of a Simulator for Investigating the Impact of People Management Practices on Retail Performance

Often models for understanding the impact of management practices on retail performance are developed under the assumption of stability, equilibrium and linearity, whereas retail operations are considered in reality to be dynamic, non-linear and complex. Alternatively, discrete event and agent-based modelling are approaches that allow the development of simulation models of heterogeneous non-equilibrium systems for testing out different scenarios. When developing simulation models one has to abstract and simplify from the real world, which means that one has to try and capture the 'essence' of the system required for developing a representation of the mechanisms that drive the progression in the real system. Simulation models can be developed at different levels of abstraction. To know the appropriate level of abstraction for a specific application is often more of an art than a science. We have developed a retail branch simulation model to investigate which level of model accuracy is required for such a model to obtain meaningful results for practitioners.Comment: 24 pages, 7 figures, 6 tables, Journal of Simulation 201

Thermodynamic properties of binary HCP solution phases from special quasirandom structures

Three different special quasirandom structures (SQS) of the substitutional hcp $A_{1-x}B_x$ binary random solutions ($x=0.25$, 0.5, and 0.75) are presented. These structures are able to mimic the most important pair and multi-site correlation functions corresponding to perfectly random hcp solutions at those compositions. Due to the relatively small size of the generated structures, they can be used to calculate the properties of random hcp alloys via first-principles methods. The structures are relaxed in order to find their lowest energy configurations at each composition. In some cases, it was found that full relaxation resulted in complete loss of their parental symmetry as hcp so geometry optimizations in which no local relaxations are allowed were also performed. In general, the first-principles results for the seven binary systems (Cd-Mg, Mg-Zr, Al-Mg, Mo-Ru, Hf-Ti, Hf-Zr, and Ti-Zr) show good agreement with both formation enthalpy and lattice parameters measurements from experiments. It is concluded that the SQS's presented in this work can be widely used to study the behavior of random hcp solutions.Comment: 15 pages, 8 figure