Exploring the link between coffee matrix microstructure and flow properties using combined X-ray microtomography and smoothed particle hydrodynamics simulations.

Coffee extraction involves many complex physical and transport processes extremely difficult to model. Among the many factors that will affect the final quality of coffee, the microstructure of the coffee matrix is one of the most critical ones. In this article, we use X-ray micro-computed (microCT) technique to capture the microscopic details of coffee matrices at particle-level and perform fluid dynamics simulation based on the smoothed particle hydrodynamics method (SPH) with the 3D reconstructured data.

Computational mesoscale framework for biological clustering and fractal aggregation.

Hierarchical clustering due to diffusion and reaction is a widespread occurrence in natural phenomena, displaying fractal behavior with non-integer size scaling. The study of this phenomenon has garnered interest in both biological systems such as morphogenesis and blood clotting, and synthetic systems such as colloids and polymers. The modeling of biological clustering can be difficult, as it can occur on a variety of scales and involve multiple mechanisms, necessitating the use of various methods to capture its behavior.

Computational modeling of passive transport of functionalized nanoparticles.

Functionalized nanoparticles (NPs) are complex objects present in a variety of systems ranging from synthetic grafted nanoparticles to viruses. The morphology and number of the decorating groups can vary widely between systems. Thus, the modeling of functionalized NPs typically considers simplified spherical objects as a first-order approximation.

Effects of Mn addittion, cooling rate and holding temperature on the modification and purification of iron-rich compounds in AlSi10MnMg(Fe) alloy.

The use of secondary aluminum alloys in industry is still limited by the high Fe contents in recycled alloys. In general, the Fe-rich intermetallic compounds deteriorate the performance of secondary Al-Si alloys, specially the β-Fe phase. To mitigate the detrimental effects of iron, the influence of diferent cooling rates and holding temperatures on the modification and purification of iron-rich compounds in commercial AlSi10MnMg alloy with 1.

Hydrodynamics of spike proteins dictate a transport-affinity competition for SARS-CoV-2 and other enveloped viruses.

Many viruses, such as SARS-CoV-2 or Influenza, possess envelopes decorated with surface proteins (a.k.a.

Shear Thinning of Noncolloidal Suspensions.

Shear thinning-a reduction in suspension viscosity with increasing shear rates-is understood to arise in colloidal systems from a decrease in the relative contribution of entropic forces. The shear-thinning phenomenon has also been often reported in experiments with noncolloidal systems at high volume fractions. However its origin is an open theoretical question and the behavior is difficult to reproduce in numerical simulations where shear thickening is typically observed instead.

SPH simulations of WBC adhesion to the endothelium: the role of haemodynamics and endothelial binding kinetics.

A multiscale Lagrangian particle solver introduced in our previous work is extended to model physiologically realistic near-wall cell dynamics. Three-dimensional simulation of particle trajectories is combined with realistic receptor-ligand adhesion behaviour to cover full cell interactions in the vicinity of the endothelium. The selected stochastic adhesion model, which is based on a Monte Carlo acceptance-rejection method, fits in our Lagrangian framework and does not compromise performance.

A multiscale SPH particle model of the near-wall dynamics of leukocytes in flow.

A novel multiscale Lagrangian particle solver based on SPH is developed with the intended application of leukocyte transport in large arteries. In such arteries, the transport of leukocytes and red blood cells can be divided into two distinct regions: the bulk flow and the near-wall region. In the bulk flow, the transport can be modeled on a continuum basis as the transport of passive scalar concentrations.

Transition to turbulence and mixing in a viscoelastic fluid flowing inside a channel with a periodic array of cylindrical obstacles.

Using Lagrangian simulations of a viscoelastic fluid modeled with an Oldroyd-B constitutive equation, we demonstrate that the flow through a closely spaced linear array of cylinders confined in a channel undergoes a transition to a purely elastic turbulent regime above a critical Weissenberg number (We). The high-We regime is characterized by an unsteady motion and a sudden increase in the flow resistance in qualitative agreement with experimental observations. Furthermore, a power-law scaling behavior of the integral quantities as well as enhanced mixing of mass is observed.

Analysis of intermittency in under-resolved smoothed-particle-hydrodynamics direct numerical simulations of forced compressible turbulence.

We perform three-dimensional under-resolved direct numerical simulations of forced compressible turbulence using the smoothed particle hydrodynamics (SPH) method and investigate the Lagrangian intermittency of the resulting hydrodynamic fields. The analysis presented here is motivated by the presence of typical stretched tails in the probability density function (PDF) of the particle accelerations previously observed in two-dimensional SPH simulations of uniform shear flow [Ellero et al., Phys.

Particle-layering effect in wall-bounded dissipative particle dynamics.

Dissipative particle dynamics (DPD) is a mesoscopic simulation method that describes "clusters" of molecules as a single numerical particle. DPD is a very effective method but it introduces numerical artifacts through the coarse-graining procedure, such as particle ordering in the near-wall region. These artifacts can result in nonphysical phenomena during a simulation of a polymer tethered to the wall undergoing shear flow: polymer sticking and overextension for higher shear rates.

Implicit atomistic viscosities in smoothed particle hydrodynamics.

We consider a standard microscopic analysis of the transport coefficients, commonly used in nonequilibrium molecular dynamics techniques, and apply it to the smoothed particle hydrodynamics method in steady-shear flow conditions. As previously suggested by Posch [Phys. Rev.

Smoothed particle hydrodynamic model for viscoelastic fluids with thermal fluctuations.

We present a fluid-particle model for a polymer solution in nonisothermal situations. The state of the fluid particles is characterized by the thermodynamic variables and a configuration tensor that describes the underlying molecular orientation of the polymer molecules. The specification of very simple physical mechanisms inspired by the dynamics of single polymer molecules allows one, with the help of the general equation for nonequilibrium reversible-irreversible coupling (GENERIC) formalism, to derive the equations of motion for a set of fluid particles carrying polymer molecules in suspension.

Consistent scaling of thermal fluctuations in smoothed dissipative particle dynamics.

Dissipative particle dynamics (DPD) as a model of fluid particles suffers from the problem that it has no physical scale associated with the particles. Therefore, a DPD simulation requires an ambiguous fine-tuning of the model parameters with the physical parameters. A corrected version of DPD that does not suffer from this problem is smoothed dissipative particle dynamics (SDPD) [P.

Smoothed dissipative particle dynamics model for polymer molecules in suspension.

We present a model for a polymer molecule in solution based on smoothed dissipative particle dynamics (SDPD) [Español and Revenga, Phys. Rev. E 67, 026705 (2003)].

Thermodynamically consistent fluid particle model for viscoelastic flows.

A recently proposed viscoelastic dissipative particle dynamics model is put into a thermodynamically consistent form that allows for nonisothermal situations. This model consists of fluid particles that have an additional elastic vector characterizing the state of elongation of the molecules within the fluid particle. Very simple physical mechanisms are proposed for the dynamics of the elastic vector that, with the help of the GENERIC formalism, allows us to derive the full set of dynamic equations for the model.