Effectively dealing with invasive species is a pervasive problem in environmental management. The damages that stem from invasive species are well known. However, controlling them cost-effectively is an ongoing challenge, and mathematical modeling and optimization are becoming increasingly popular as a tool to assist management. In this paper we investigate problems where optimal control theory has been implemented.

In this paper, we deploy the hybrid Lattice Boltzmann - Particle Dynamics (LBPD) method to investigate the transport properties of blood flow within arterioles and venules. The numerical approach is applied to study the transport of Red Blood Cells (RBC) through plasma, highlighting significant agreement with the experimental data in the seminal work by Fahraeus and Lindqvist. Moreover, the results provide evidence of an interesting hand-shaking between the range of validity of the proposed hybrid approach and the domain of viability of particle methods.

The dihydrogen complex Ru(H2)2H2(P(C5H9)3)2 has been investigated, via ab initio accelerated molecular dynamics, to elucidate the H ligands dynamics and possible reaction paths for H2/H exchange. We have characterized the free energy landscape associated with the H atoms positional exchange around the Ru centre. From the free energy landscape, we have been able to estimate a barrier of 6 kcal mol-1 for the H2/H exchange process. We have also observed a trihydrogen intermediate as a passing state along some of the possible reaction pathways.

Fully three-dimensional, time-dependent, direct simulations of the non-ideal Navier-Stokes equations for a two-component fluid shed light into the mechanism which inhibits droplet breakup in step emulsifiers below a critical threshold of the width-to-height (w/h) ratio of the microfluidic nozzle. Below w/h similar to 2.6, the simulations provide evidence of a smooth topological transition of the fluid from the confined rectangular channel geometry to an isotropic (spherical) expansion of the fluid downstream the nozzle step.

We discuss the state of art of Lattice Boltzmann (LB) computing, with special focus on prospective LB schemes capable of meeting the forthcoming Exascale challenge. After reviewing the basic notions of LB computing, we discuss current techniques to improve the performance of LB codes on parallel machines and illustrate selected leading-edge applications in the Petascale range. Finally, we put forward a few ideas on how to improve the communication/computation overlap in current largescale LB simulations, as well as possible strategies towards fault-tolerant LB schemes.

We outline the main ideas behind the numerical modelling of soft flowing crystals, paying special attention to their application to microfluidic devices for the design of novel mesoscale porous materials.

alpha-quartz is one of the most important SiO2 polymorphs because it is the basis of very common minerals, especially for seabed materials with geoscientific importance. The elastic characterization of these materials is particularly relevant when the properties governing phonon and sound propagation are involved. These studies are especially interesting for oil exploration purposes.

We present a mesoscale representation of near-contact interactions between colliding droplets which permits one to reach up to the scale of full microfluidic devices, where such droplets are produced. The method is demonstrated for the case of colliding droplets and the formation of soft flowing crystals in flow-focusing microfluidic devices. This model may open up the possibility of multiscale simulation of microfluidic devices for the production of new droplet and bubble-based mesoscale porous materials.

Computer simulations of bi-continuous two-phase fluids with interspersed dumbbells show that, unlike rigid colloids, soft dumbbells do not lead to arrested coarsening. However, they significantly alter the curvature dynamics of the fluid-fluid interface, whose probability density distributions are shown to exhibit (i) a universal spontaneous transition (observed even in the absence of colloids) from an initial broad-shape distribution towards a highly localized one and (ii) super-diffusive dynamics with long-range effects.

We present a mesoscale kinetic model for multicomponent flows, augmented with a short range forcing term, aimed at describing the combined effect of surface tension and near-contact interactions operating at the fluid interface level. Such a mesoscale approach is shown to (i) accurately capture the complex dynamics of bouncing colliding droplets for different values of the main governing parameters, (ii) predict quantitatively the effective viscosity of dense emulsions in micro-channels and (iii) simulate the formation of the so-called soft flowing crystals in microfluidic focusers.