We present the three-dimensional version of the Elliptical Parcel-In-Cell (EPIC) method for the simulation of fluid flows and analogous continuum systems. The method represents a flow using a space-filling set of ellipsoidal parcels, which move, rotate and deform in the flow field. Additionally, parcels may carry any number of attributes, such as vorticity, density, temperature, etc, which generally evolve in time on the moving parcels. An underlying grid is used for efficiency in computing the velocity field from the interpolated vorticity field, and in obtaining parcel attribute tendencies. Mixing is enabled by permitting parcels to split when excessively deformed, and by merging very small parcels with the nearest other parcel. Several tests are provided which illustrate the behaviour of the method and demonstrate its effectiveness in modelling complex, buoyancy-driven turbulent fluid flows. The results are compared with a large eddy simulation (LES) and a direct numerical simulation (DNS) model.

A fast and reliable geometry optimization algorithm is presented that optimizes atomic positions and lattice vectors simultaneously. Using a series of benchmarks, it is shown that the method presented in this paper outperforms in most cases the standard optimization methods implemented in popular codes such as Quantum ESPRESSO and VASP. To motivate the variable cell shape optimization method presented in here, the eigenvalues of the lattice Hessian matrix are investigated thoroughly. It is shown that they change depending on the shape of the cell and the number of particles inside the cell. For certain cell shapes the resulting condition number of the lattice matrix can grow quadratically with respect to the number of particles. By a coordinate transformation, which can be applied to all variable cell shape optimization methods, the undesirable conditioning of the lattice Hessian matrix is eliminated.

Herein we describe a new approach to modelling inviscid two-dimensional stratified flows in a general domain. The approach makes use of a conformal map of the domain to a rectangle. In this transformed domain, the equations of motion are largely unaltered, and in particular Laplace's equation remains unchanged. This enables one to construct exact solutions to Laplace's equation and thereby enforce all boundary conditions.An example is provided for two-dimensional flow under the Boussinesq approximation, though the approach is much more general (albeit restricted to two-dimensions). This example is motivated by flow under a weir in a tidal estuary. Here, we discuss how to use a dynamically-evolving conformal map to model changes in the water height on either side of the weir, though the example presented keeps these heights fixed due to limitations in the computational speed to generate the conformal map.The numerical approach makes use of contour advection, wherein material buoyancy contours are advected conservatively by the local fluid velocity, while a dual contour-grid representation is used for the vorticity in order to account for vorticity generation from horizontal buoyancy gradients. This generation is accurately estimated by using the buoyancy contours directly, rather than a gridded version of the buoyancy field. The result is a highly-accurate, efficient numerical method with extremely low levels of numerical damping.

We present a multi-physics model for the approximation of the coupled system formed by the heat equation and the Navier-Stokes equations with solidification and free surfaces. The computational domain is the union of two overlapping regions: a larger domain to account for thermal effects, and a smaller region to account for the fluid flow. Temperature-dependent surface effects are accounted for via surface tension and Marangoni forces. The volume-of-fluid approach is used to track the free surfaces between the metal (liquid or solidified) and the ambient air. The numerical method incorporates all the physical phenomena within an operator splitting strategy. The discretization relies on a two-grid approach that uses an unstructured finite element mesh for diffusion phenomena and a structured Cartesian grid for advection phenomena. The model is validated through numerical experiments, the main application being laser melting and polishing.