arXiv subjects

Andrea Benassi

Publications and source records attributed to Andrea Benassi.

At least 19 recordsLinked to original sources

arXiv2025

Coupled CFD-DEM model for dry powder inhalers simulation: validation and sensitivity analysis for the main model parameters

The use of computational techniques in the design of dry powder inhalers (DPI), as well as in unravelling the complex mechanisms of drug aerosolization, has increased significantly in recent years. Computational fluid dynamics (CFD) is used to study the air flow, inside the DPI, during the patient inspiratory act while discrete element methods (DEM) are used to simulate the dispersion and aerosolization of the drug product powder particles. In this work we discuss the possibility to validate a coupled CFD-DEM model for the NextHaler DPI device against previously published experimental data. The approximations and assumptions made are deeply discussed. The comparison between computational and experimental results is detailed both for fluid and powder flows. Finally, the potential and possible applications of a calibrated DPI model are discussed as well as the missing elements necessary to achieve a fully quantitatively predictive computational model.

physics.app-ph↗

arXiv2025

Quantifying the loading capacity of a carrier-based DPI formulation and its dependence on the blending process

Non-segregating ordered powder mixtures constituted by a coarse carrier fraction and finer components are at the basis of dry powders for inhalation pharmaceuticas. The estimation of the loading capacity, i.e. how many fines can be hosted on each carrier particle, is crucial to grant the product quality through a reproducible and affordable manufacturing process. We propose an approach based on the combination of sieve analysis, optical microscopy and powder bed permeability to quantify the loading capacity and understand the fines behavior, the impact of the mixing process was also investigated. We tested the method on model binary mixtures composed only of a coarse lactose carrier and micronized lactose fines as a surrogate of a real active pharmaceutical ingredient. The results provided by the different methods are consistent, the approach proved to be accurate and reproducible. The effect of different mixing parameters and equipment on the loading capacity is also discussed.

physics.app-ph↗

arXiv2025

Investigation of particle dynamics and classification mechanism in a spiral jet mill through computational fluid dynamics and discrete element methods

Predicting the outcome of jet-milling based on the knowledge of process parameters and starting material properties is a task still far from being accomplished. Given the technical difficulties in measuring thermodynamics, flow properties and particle statistics directly in the mills, modelling and simulations constitute alternative tools to gain insight in the process physics and many papers have been recently published on the subject. An ideal predictive simulation tool should combine the correct description of non-isothermal, compressible, high Mach number fluid flow, the correct particle-fluid and particle-particle interactions and the correct fracture mechanics of particle upon collisions but it is not currently available. In this paper we present our coupled CFD-DEM simulation results; while comparing them with the recent modelling and experimental works we will review the current understating of the jet-mill physics and particle classification. Subsequently we analyze the missing elements and the bottlenecks currently limiting the simulation technique as well as the possible ways to circumvent them towards a quantitative, predictive simulation of jet-milling.

physics.comp-ph↗

arXiv2025

A shear cell study on oral and inhalation grade lactose powders

Shear cell tests have been conducted on twenty different lactose powders, most of which commercially available for oral or inhalation purposes, spanning a wide range of particle sizes, particle morphologies, production processes. The aims of the investigation were: i) to verify the reliability of the technique in evaluating and classifying the flowability of powders; ii) to understand the connection between the flowability of a powder and the morphological properties of its particles; iii) to find a general mathematical relationship able to predict the yield locus shape given the particle size, shape and consolidation state of a lactose powder. These aspects and their limitations are detailed in the manuscript together with other interesting findings on the stick-slip behavior observed in most of the lactose powders examined.

cond-mat.soft↗

arXiv2025

CFD simulation of a Rushton turbine stirred-tank using open-source software with critical evaluation of MRF-based rotation modeling

A critical evaluation of the impact of the Multiple Reference Frame (MRF) technique on steady RANS simulations of a Rushton turbine stirred-tanks is presented. The analysis, based on the open source software OpenFOAM, is focused on the choice of the diameter and thickness of the MRF region and on their effect on the predicted velocity field and mixing times in the tank. Five diameters of the MRF region are compared for the same operating conditions of the turbine, showing limited differences in velocity profiles, which are found in general good agreement with available experimental data. Significant differences are nonetheless found in the predicted levels of turbulence intensity within the tank, with a considerable amount of artificially generated turbulence at the boundary of the MRF region for the largest diameters. The impact of the different predictions of the turbulent field on the modeling of the mixing process in the tank is evaluated by simulating the release of a passive scalar, using the frozen-flow field hypothesis. The results show changes in mixing times up to a factor of three when comparing MRF regions of different size. Thus, the present investigation highlights the importance of assessing the effect of the MRF zone size on numerical results as a standard practice in RANS based simulations of stirred-tanks.

physics.flu-dyn↗

arXiv2025

A computational fluid dynamics model for the simulation of flashboiling flow inside pressurized metered dose inhalers

In this work we present, for the first time, a computational fluid dynamics tool for the simulation of the metered discharge in a pressurized metered dose inhaler. The model, based on open-source software, adopts the Volume-Of-Fluid method for the representation of the multiphase flow inside the device and a cavitation model to explicitly account for the onset of flashboiling upon actuation. Experimental visualizations of the flow inside the device and measurements of the mixture density and liquid and vapor flow rates at the nozzle orifice are employed to validate the model and assess the sensitivity of numerical results to modeling parameters. The results obtained for a standard device geometry show that the model is able to quantitatively predict several aspects of the dynamics and thermodynamics of the metered discharge. We conclude by showing how, by allowing to reproduce and understand the fluid dynamics upstream of the atomizing nozzle, our computational tool enables systematic design and optimization of the actuator geometry.

physics.flu-dyn↗

arXiv2025

Mechanical characterization of pharmaceutical powders and correlation with their behavior during grinding

Controlling the size of powder particles is pivotal in the design of many pharmaceutical forms and the related manufacturing processes and plants. One of the most common techniques for particle size reduction in process industry is powder milling, whose efficiency relates to the mechanical properties of powder particles themselves. In this work, we first characterize the elastic and plastic response of different pharmaceutical powders by measuring their Young modulus, the hardness and the brittleness index via nano-indentation. Subsequently, we analyze the behavior of those powder samples during comminution via jet-mill at different process conditions. Finally, the correlation between single particle mechanical properties and milling process results is illustrated; the possibility to build a predictive model for powder grindability, based on nano-indentation data, is critically discussed

physics.med-ph↗

arXiv2025

Optical properties of emeraldine salt polymers from ab initio calculations: comparison with recent experimental data

We present absorption coefficient {\alpha}({\omega}), transverse dielectric function {\epsilon}({\omega}), optical conductivity {\sigma}({\omega}), and reflectance R({\omega}) calculated for an emeraldine salt conducting polymer in its crystalline three-dimensional polaronic structure. We utilize Kohn-Sham DFT electronic wavefunctions and energies implemented in the expression of the macroscopic transverse dielectric function in the framework of the band theory without the electron-hole interaction. Contributions of intra-band transitions are taken into account by adding a Drude-like term to the dielectric function calculated ab-initio. Comparison with optical properties, recently measured on high-quality emeraldine salts (Nature 441(2006)65-68), and with optical absorption spectra, recorded on other emeraldine salts, is very satisfactory. The calculated spectra are discussed in terms of energy-band structure, density of states, inter- and intra-band transitions and transverse dielectric function.

cond-mat.mtrl-sci↗

arXiv2025

Direct numerical simulations of inhalation in a 23-generation lung model

The air flows in the proximal and distal portions of the human lungs are interconnected: the lower Reynolds number in the deeper generations causes a progressive flow regularization, while mass conservation requires flow rate oscillations to propagate through the airway bifurcations. To explain how these two competing effects shape the flow state in the deeper generations, we have performed the first high-fidelity numerical simulations of the air flow in a lung model including 23 successive bifurcations of a single planar airway. Turbulence modelling or assumptions on flow regimes are not required. The chosen flow rate is stationary (steady on average), and representative of the peak inspiratory flow reached by adult patients breathing through therapeutical inhalers. As expected, advection becomes progressively less important after each bifurcation, until a time-dependent Stokes regime governed solely by viscous diffusion is established in the smallest generations. However, fluctuations in this regime are relatively fast and large with respect to the mean flow, which is in contrast with the commonly agreed picture that only the breathing frequency is relevant at the scale of the alveoli. We demonstrate that the characteristic frequency and amplitude of these fluctuations are linked to the flow in the upper part of the bronchial tree, as they originate from the time-dependent flow splitting in the upper bifurcations. Even though these fluctuations are observed here in an idealized, rigid lung model, our findings suggest that the assumptions usually adopted in many of the current lung models might need to be revised.

physics.flu-dyn↗

arXiv2017

Graphene nanoribbons on gold: Understanding superlubricity and edge effects

We address the atomistic nature of the longitudinal static friction against sliding of graphene nanoribbons (GNRs) deposited on gold, a system whose structural and mechanical properties have been recently the subject of intense experimental investigation. By means of numerical simulations and modeling we show that the GNR interior is structurally lubric ("superlubric") so that the static friction is dominated by the front/tail regions of the GNR, where the residual uncompensated lateral forces arising from the interaction with the underneath gold surface opposes the free sliding. As a result of this edge pinning the static friction does not grow with the GNR length, but oscillates around a fairly constant mean value. These friction oscillations are explained in terms of the GNR-Au(111) lattice mismatch: at certain GNR lengths close to an integer number of the beat (or moire') length there is good force compensation and superlubric sliding; whereas close to half odd-integer periods there is significant pinning of the edge with larger friction. These results make qualitative contact with recent state-of-the-art atomic force microscopy experiment, as well as with the sliding of other different incommensurate systems.

cond-mat.mes-hall↗

arXiv2016

Friction and Adhesion mediated by supramolecular host-guest complexes

The adhesive and frictional response of an AFM tip connected to a substrate through supramolecular host-guest complexes is investigated by dynamic Monte Carlo simulations. The variation of the pull-off force with the unloading rate recently observed in experiments is here unraveled by evidencing a simultaneous (progressive) break of the bonds at fast (slow) rates. The model reveals the origin of the observed plateaus in the retraction force as a function of tip-surface distance, showing that they ensue from the tip geometrical features. In lateral sliding, the model exhibits a wide range of dynamic behaviors ranging from smooth sliding to stick-slip at different velocities, with the average friction force determined by the characteristic formation/rupture rates of the complexes. In particular, it is shown that for some molecular complexes friction can become almost constant over a wide range of velocities. Also, we show the possibility to exploit ageing effect through slide-hold-slide experiments, in order to infer the characteristic formation rate. Finally, our model predicts a novel "anti-ageing" effect which is characterized by a decrease of static friction force with the hold time. Such effect is explained in terms of enhancement of adhesion during sliding, especially observed at high driving velocities.

cond-mat.soft↗

arXiv2016

Superlubricity of Graphene Nanoribbons on Gold Surfaces

The state of vanishing friction known as superlubricity has important applications for energy saving and increasing the lifetime of devices. Superlubricity detected with atomic force microscopy appears in examples like sliding large graphite flakes or gold nanoclusters across surfaces. However, the origin of the behavior is poorly understood due to the lack of a controllable nano-contact. We demonstrate graphene nanoribbons superlubricity when sliding on gold with a joint experimental and computational approach. The atomically well-defined contact allows us to trace the origin of superlubricity, unravelling the role played by edges, surface reconstruction and ribbon elasticity. Our results pave the way to the scale-up of superlubricity toward the realization of frictionless coatings.

cond-mat.mes-hall↗

arXiv2015

The breakdown of superlubricity by driving-induced commensurate dislocations

In the framework of a Frenkel-Kontorova-like model, we address the robustness of the superlubricity phenomenon in an edge-driven system at large scales, highlighting the dynamical mechanisms leading to its failure due to the slider elasticity. The results of the numerical simulations perfectly match the length critical size derived from a parameter-free analytical model. By considering different driving and commensurability interface configurations, we explore the distinctive nature of the transition from superlubric to high-friction sliding states which occurs above the critical size, discovering the occurrence of previously undetected multiple dissipative jumps in the friction force as a function of the slider length. These driving-induced commensurate dislocations in the slider are then characterized in relation to their spatial localization and width, depending on the system parameters. Setting the ground to scale superlubricity up, this investigation provides a novel perspective on friction and nanomanipulation experiments and can serve as a theoretical basis for designing high-tech devices with specific superlow frictional features.

cond-mat.stat-mech↗

arXiv2015

Electrical charging effects on the sliding friction of a model nano-confined ionic liquid

Recent measurements suggest the possibility to exploit ionic liquids (ILs) as smart lubricants for nano-contacts, tuning their tribological and rheological properties by charging the sliding interfaces. Following our earlier theoretical study of charging effects on nanoscale confinement and squeezout of a model IL, we present here molecular dynamics simulations of the frictional and lubrication properties of that model under charging conditions.First we describe the case when two equally charged plates slide while being held together to a confinement distance of a few molecular layers.The shear sliding stress is found to rise as the number of IL layers decreases stepwise. However the shear stress shows, within each given number of layers, only a weak dependence upon the precise value of the normal load, a result in agreement with data extracted from recent experiments.We subsequently describe the case of opposite charging of the sliding plates, and follow the shear stress when the charging is slowly and adiabatically reversed in the course of time, under fixed load. Despite the fixed load, the number and structure of the confined IL layers changes with changing charge, and that in turn drives strong friction variations. The latter involve first of all charging-induced freezing of the IL film, followed by a discharging-induced melting, both made possible by the nanoscale confinement. Another mechanism for charging-induced frictional changes is a shift of the plane of maximum shear from mid-film to the plate-film interface, and viceversa. While these occurrences and results invariably depend upon the parameters of the model IL and upon its specific interaction with the plates, the present study helps identifying a variety of possible behavior, obtained under very simple assumptions, while connecting it to an underlying equilibrium thermodynamics picture.

cond-mat.mtrl-sci↗

arXiv2015

Critical length limiting super-low friction

Since the demonstration of super-low friction (superlubricity) in graphite at nanoscale, one of the main challenges in the field of nano- and micro-mechanics was to scale this phenomenon up. A key question to be addressed is to what extent superlubricity could persist, and what mechanisms could lead to its failure. Here, using an edge-driven Frenkel-Kontorova model, we establish a connection between the critical length above which superlubricity disappears and both intrinsic material properties and experimental parameters. A striking boost in dissipated energy with chain length emerges abruptly due to a high-friction stick-slip mechanism caused by deformation of the slider leading to a local commensuration with the substrate lattice. We derived a parameter-free analytical model for the critical length that is in excellent agreement with our numerical simulations. Our results provide a new perspective on friction and nano-manipulation and can serve as a theoretical basis for designing nano-devices with super-low friction, such as carbon nanotubes.

cond-mat.mes-hall↗

arXiv2014

Does Rotational Melting Make Molecular Crystal Surfaces More Slippery?

The surface of a crystal made of roughly spherical molecules exposes, above its bulk rotational phase transition at T= T$_r$, a carpet of freely rotating molecules, possibly functioning as "nanobearings" in sliding friction. We explored by extensive molecular dynamics simulations the frictional and adhesion changes experienced by a sliding C$_{60}$ flake on the surface of the prototype system C$_{60}$ fullerite. At fixed flake orientation both quantities exhibit only a modest frictional drop of order 20% across the transition. However, adhesion and friction drop by a factor of $\sim$ 2 as the flake breaks its perfect angular alignment with the C$_{60}$ surface lattice suggesting an entropy-driven aligned-misaligned switch during pull-off at T$_r$. The results can be of relevance for sliding Kr islands, where very little frictional differences were observed at T$_r$, but also to the sliding of C$_{60}$ -coated tip, where a remarkable factor $\sim$ 2 drop has been reported.

cond-mat.mes-hall↗

arXiv2014

Scalar model for frictional precursors dynamics

Recent experiments indicate that frictional sliding occurs by the nucleation of detachment fronts at the contact interface that may appear well before the onset of global sliding. This intriguing precursory activity is not accounted for by traditional friction theories but is extremely important for friction dominated geophysical phenomena such as earthquakes, landslides or avalanches. Here we simulate the onset of slip of a three dimensional elastic body resting on a surface and show that experimentally observed frictional precursors depend in a complex non-universal way on the sample geometry and the loading conditions. Our model satisfies Archard's law and Amontons' first and second laws, reproducing with remarkable precision the real contact area dynamics, the precursors' envelope dynamics prior to the transition to sliding, and the normal and shear internal stress distributions close to the slider-substrate interface. Moreover, it allows to assess which experimental features can be attributed to the elastic equilibrium, and which are attributed to the out-of-equilibrium dynamics, suggesting that precursory activity is an intrinsically quasi-static physical process. A direct calculation of the evolution of the Coulomb stress before and during precursors nucleation shows large variations across the sample, which helps to explain why earthquake forecasting methods based only on accumulated slip and Coulomb stress monitoring are often ineffective.

cond-mat.soft↗

arXiv2014

Microscale Motion Control Through Ferromagnetic Films

Actuation and control of motion in micro-mechanical systems are technological challenges, since they are accompanied by mechanical friction and wear, principal and well known sources of device lifetime reduction. In this theoretical work we propose a non-contact motion control technique based on the introduction of a tunable magnetic interaction. The latter is realized by coating two non-touching sliding bodies with ferromagnetic films. The resulting dynamics is determined by shape, size and ordering of magnetic domains arising in the films below the Curie temperature. We demonstrate that the domain behavior can be tailored by acting on handles like ferromagnetic coating preparation, external magnetic fields and the finite distance between the plates. In this way, motion control can be achieved without mechanical contact. Moreover, we discuss how such handles can disclose a variety of sliding regimes. Finally, we propose how to practically implement the proposed model sliding system.

cond-mat.mes-hall↗