arXiv subjects

Carlo Massimo Casciola

Publications and source records attributed to Carlo Massimo Casciola.

At least 19 recordsLinked to original sources

arXiv2025

Nanodroplet Condensation on Solid Surfaces

This paper deals with the condensation of liquid droplets on hydrophobic and hydrophilic surfaces. A stochastic mesoscale model based on the theory of fluctuating hydrodynamics and the thermodynamics of a diffuse interface approach shows how direct simulation of the vapour-liquid transition from the nucleation process to droplet hydrodynamics can be achieved. Such simulations explain the role of wettability in filmwise and dropwise condensation regimes and the main limitations of classical nucleation theory.

cond-mat.soft↗

arXiv2025

Universal mean velocity profile in polymeric flows at maximum drag reduction

Provided a sufficient concentration of long-chain polymers in a Newtonian solvent, turbulent wall-bounded flows exhibit a universal state known as Maximum Drag Reduction (MDR). Through direct numerical simulations, we show that the wall-normal kinetic energy flux characterising Newtonian wall-bounded turbulence is suppressed at MDR, and that the polymers mainly sustain velocity fluctuations. In agreement with the experimental data, we derive a universal expression for the mean velocity profile no longer dependent on characteristic quantities of wall-bounded turbulence.

physics.flu-dyn↗

arXiv2024

Bubbles enable volumetric negative compressibility in metastable elastocapillary systems

Although coveted in applications, few materials expand when subject to compression or contract under decompression, i.e., exhibit the negative compressibility phenomenon. A key step to achieve such counterintuitive behaviour is the destabilisations of (meta)stable equilibria of the constituents. Here, we propose a simple strategy to obtain negative compressibility exploiting capillary forces both to precompress the elastic material and to release such precompression by a threshold phenomenon -- the reversible formation of a bubble in a lyophobic flexible cavity. We demonstrate that the solid part of such metastable elastocapillary systems displays negative compressibility across different scales: hydrophobic microporous materials, proteins, and millimetre-sized laminae. This concept is applicable to fields such as porous materials, biomolecules, sensors and may be easily extended to create unexpected material susceptibilities.

cond-mat.soft↗

arXiv2023

Heterogeneous cavitation from atomically smooth liquid-liquid interfaces

Pressure reduction in liquids may result in vaporization and bubble formation. This thermodynamic process is termed cavitation. It is commonly observed in hydraulic machinery, ship propellers, and even in medical therapy within the human body. While cavitation may be beneficial for the removal of malign tissue, yet in many cases it is unwanted due to its ability to erode nearly any material in close contact. Current understanding is that the origin of heterogeneous cavitation are nucleation sites where stable gas cavities reside, e.g., on contaminant particles, submerged surfaces or shell stabilized microscopic bubbles. Here, we present the finding of a so far unreported nucleation site, namely the atomically smooth interface between two immiscible liquids. The non-polar liquid of the two has a higher gas solubility and acts upon pressure reduction as a gas reservoir that accumulates at the interface. We describe experiments that clearly reveal the formation of cavitation on non-polar droplets in contact with water and elucidate the working mechanism that leads to the nucleation of gas pockets through simulations.

physics.flu-dyn↗

arXiv2022

Topological transitions in fluid lipid vesicles: activation energy and force fields

Lipid bilayer membranes are the fundamental biological barriers that permit life. The bilayer dynamics largely participates in orchestrating cellular workings and is characterized by substantial stability together with extreme plasticity that allows controlled morphological/topological changes. Modeling and understanding the topological change of vesicle-like membrane at the scale of a full cell has proved an elusive aim. We propose and discuss here a continuum model able to encompass the fusion/fission transition of a bilayer membrane at the scale of a Large Unilamellar Vesicle and evaluate the minimal free energy path across the transition, inspired by the idea that fusion/fission-inducing proteins have evolved in Nature towards minimal work expenditure. The results predict the correct height for the energetic barrier and provide the force field that, by acting on the membrane, can induce the transition. They are found in excellent agreement, in terms of intensity, scale, and spatial localization with experimental data on typical protein systems at play during the transition. The model may pave the way for the development of more complete models of the process where the dynamics is coupled to the fluid internal and external environment and to other applications where the topological changes do either occur or should be prevented.

cond-mat.soft↗

arXiv2022

EH-DPD: a Dissipative Particle Dynamics approach to Electro-Hydrodynamics

Electrohydrodynamics is crucial in many nanofluidic and biotechnological applications. In such small scales, the complexity due to the coupling of fluid dynamics with the dynamics of ions is increased by the relevance of thermal fluctuations. Here, we present a mesoscale method based on the Dissipative Particle Dynamics (DPD) model of the fluid. Two scalar quantities, corresponding to the number of positive and negative ions carried by each DPD particle, are added to the standard DPD formulation. We introduced a general framework that, given the definition of the free-energy of the DPD particle, allows to derive a fluctuation-dissipation relation and the expression for ionic fluxes between the DPD particles. This provides a link between the dynamics of the system and its equilibrium properties. The model is then validated simulating a planar electroosmotic flow for the cases of overlapping and non overlapping electric double layers. It is shown that using a Van der Waals equation of state the effect of ionic finite size can be accounted, leading to significant effects on the concentration and velocity profiles with respect to the ideal solution case.

physics.flu-dyn↗

arXiv2019

Exact regularized point particle (ERPP) method for particle-laden wall-bounded flows in the two-way coupling regime

The Exact Regularized Point Particle (ERPP) method is extended to treat the interphase momentum coupling between particles and fluid in the presence of walls by accounting for the vorticity generation due to the particles close to solid boundaries. The ERPP method overcomes the limitations of other methods by allowing the simulation of an extensive parameter space (Stokes number, mass loading, particle-to-fluid density ratio and Reynolds number) and of particle spatial distributions that are uneven (few particles per computational cell). The enhanced ERPP method is explained in detail and validated by considering the global impulse balance. In conditions when particles are located close to the wall, a common scenario in wall-bounded turbulent flows, the main contribution to the total impulse arises from the particle-induced vorticity at the solid boundary. The method is applied to direct numerical simulations of particle-laden turbulent pipe flow in the two-way coupling regime to address the turbulence modulation. The effects of the mass loading, the Stokes number and the particle-to-fluid density ratio are investigated. The drag is either unaltered or increased by the particles with respect to the uncoupled case. No drag reduction is found in the parameter space considered. The momentum stress budget, which includes an extra stress contribution by the particles, provides the rationale behind the drag behaviour. The extra stress produces a momentum flux towards the wall that strongly modifies the viscous stress, the culprit of drag at solid boundaries.

physics.flu-dyn↗

arXiv2019

Particles in turbulent separated flow over a bump: effect of the Stokes number and lift force

Particle-laden turbulent flow that separates due to a bump inside a channel is simulated to analyse the effects of the Stokes number and the lift force on the particle spatial distribution. The fluid friction Reynolds number is approximately 900 over the bump, the highest achieved for similar computational domains. A range of particle Stokes numbers are considered, each simulated with and without the lift force in the particle dynamic equation. When the lift force is included a significant difference in the particle concentration, in the order of thousands, is observed in comparison with cases where the lift force is omitted. The greatest deviation is in regions of high vorticity, particularly at the walls and in the shear layer but results show that the concentration also changes in the bulk of the flow away from the walls. The particle behaviour changes drastically when the Stokes number is varied. As the Stokes number increases, particles bypass the recirculating region that is formed after the bump and their redistribution is mostly affected by the strong shear layer. Particles segregate at the walls and particularly accumulate in secondary recirculating regions behind the bump. At higher Stokes numbers, the particles create reflection layers of high concentration due to their inertia as they are diverted by the bump. The fluid flow is less influential and this enables the particles to enter the recirculating region by rebounding off walls and create a focus of high particle concentration.

physics.flu-dyn↗

arXiv2018

Activated wetting of nanostructured surfaces: reaction coordinates, finite size effects, and simulation pitfalls

A liquid in contact with a textured surface can be found in two states, Wenzel and Cassie. In the Wenzel state the liquid completely wets the corrugations while in the Cassie state the liquid is suspended over the corrugations with air or vapor trapped below. The superhydrophobic properties of the Cassie state are exploited for self-cleaning, drug delivery etc., while in the Wenzel state most of these properties are lost; it is therefore of fundamental and technological interest to investigate the kinetics and mechanism of the Cassie-Wenzel transition. Computationally, the Cassie-Wenzel transition is often investigated using enhanced sampling techniques based on the use of collective variables (CVs). The choice of the CVs is a crucial task because it affects the free-energy profile, the estimation of the free-energy barriers, and the evaluation of the mechanism of the process. Here we investigate possible simulation artifacts introduced by common CVs adopted for the study of the Cassie-Wenzel transition: the average particle density in the corrugation of a textured surface and the coarse grained density field at various levels of coarse graining. We also investigate possible additional artifacts associated to finite size effects. We focus on a pillared surface. We show that the use of the average density of fluid in the interpillar region brings to severe artifacts in the relative Cassie-Wenzel stability and in the transition barrier. A proper description of the wetting mechanism and its energetics requires a rather fine discretization of the density field. Concerning the finite size effects, we have found that the typical system employed in the Cassie-Wenzel transition, containing a single pillar within periodic boundary conditions, prevents the break of translational symmetry of the liquid-vapor meniscus during the process.

cond-mat.stat-mech↗

arXiv2018

Thermally activated vapor bubble nucleation: the Landau-Lifshitz/Van der Waals approach

Vapor bubbles are formed in liquids by two mechanisms: evaporation (temperature above the boiling threshold) and cavitation (pressure below the vapor pressure). The liquid resists in these metastable (overheating and tensile, respectively) states for a long time since bubble nucleation is an activated process that needs to surmount the free energy barrier separating the liquid and the vapor states. The bubble nucleation rate is difficult to assess and, typically, only for extremely small systems treated at atomistic level of detail. In this work a powerful approach, based on a continuum diffuse interface modeling of the two-phase fluid embedded with thermal fluctuations (Fluctuating Hydrodynamics) is exploited to study the nucleation process in homogeneous conditions, evaluating the bubble nucleation rates and following the long term dynamics of the metastable system, up to the bubble coalescence and expansion stages. In comparison with more classical approaches, this methodology allows on the one hand to deal with much larger systems observed for a much longer times than possible with even the most advanced atomistic models. On the other it extends contin- uum formulations to thermally activated processes, impossible to deal with in a purely determinist setting.

cond-mat.soft↗

arXiv2017

Effect of geometry and Reynolds number on the turbulent separated flow behind a bulge in a channel

Turbulent flow separation induced by a protuberance on one of the walls of an otherwise planar channel is investigated using Direct Numerical Simulations. Different bulge geometries and Reynolds numbers - with the highest friction Reynolds number simulation reaching a peak of Reτ = 900 - are addressed to understand the effect of the wall curvature and of the Reynolds number on the dynamics of the recirculating bubble behind the bump. Most of the drag is due to the form contribution, whilst the friction contribution does not change appreciably with respect to an equivalent planar channel flow. The most bluff geometry has a larger recirculation region, whilst the Reynolds number increase results in a smaller recirculation bubble and a shear layer more attached to the bump. The energy introduced by the pressure drop follows two routes: part of it is transferred towards the walls to be dissipated and part feeds the turbulent production hence the velocity fluctuations in the separating shear layer. Spatial energy fluxes transfer the kinetic energy into the recirculation bubble and downstream near the wall where it is ultimately dissipated. Consistently, anisotropy concentrates at small scales near the walls irrespective of the value of the Reynolds number. In the bulk flow and in the recirculation bubble, isotropy is restored at small scales and the isotropy recovery rate is controlled by the Reynolds number. Anisotropy invariant maps are presented, showing the difficulty in developing suitable turbulence models to predict separated turbulent flow dynamics. Results shed light on the processes of production, transfer and dissipation of energy in this relatively complex turbulent flow where non-homogeneous effects overwhelm the classical picture of wall bounded turbulent flows which typically exploits streamwise homogeneity.

physics.flu-dyn↗

arXiv2017

Hydrodynamics of flagellated microswimmers near free-slip interfaces

The hydrodynamics of a flagellated microorganism is investigated when swimming close to a planar free-slip surface by means of numerical solu- tions of the Stokes equations obtained via a Boundary Element Method. Depending on the initial condition, the swimmer can either escape from the free-slip surface or collide with the boundary. Interestingly, the mi- croorganism does not exhibit a stable orbit. Independently of escape or attraction to the interface, close to a free-slip surface, the swimmer fol- lows a counter-clockwise trajectory, in agreement with experimental find- ings, [15]. The hydrodynamics is indeed modified by the free-surface. In fact, when the same swimmer moves close to a no-slip wall, a set of initial conditions exists which result in stable orbits. Moreover when moving close to a free-slip or a no-slip boundary the swimmer assumes a different orientation with respect to its trajectory. Taken together, these results contribute to shed light on the hydrodynamical behaviour of microorgan- isms close to liquid-air interfaces which are relevant for the formation of interfacial biofilms of aerobic bacteria.

physics.flu-dyn↗

arXiv2017

Mobility tensor of a sphere moving on a super-hydrophobic wall: application to particle separation

The paper addresses the hydrodynamic behavior of a sphere close to a micro-patterned superhydrophobic surface described in terms of alternated no-slip and perfect-slip stripes. Physically, the perfect-slip stripes model the parallel grooves where a large gas cushion forms between fluid and solid wall, giving rise to slippage at the gas-liquid interface. The potential of the boundary element method (BEM) in dealing with mixed no-slip/perfect-slip boundary conditions is exploited to systematically calculate the mobility tensor for different particle-to-wall relative positions and for different particle radii. The particle hydrodynamics is characterized by a non trivial mobility field which presents a distinct near wall behavior where the wall patterning directly affects the particle motion. In the far field, the effects of the wall pattern can be accurately represented via an effective description in terms of a homogeneous wall with a suitably defined apparent slippage. The trajectory of the sphere under the action of an external force is also described in some detail. A resonant regime is found when the frequency of the transversal component of the force matches a characteristic crossing frequency imposed by the wall pattern. It is found that, under resonance, the particle undergoes a mean transversal drift. Since the resonance condition depends on the particle radius the effect can in principle be used to conceive devices for particle sorting based on superhydrophobic surfaces.

physics.flu-dyn↗

arXiv2017

Statistics of particle accumulation in spatially developing turbulent boundary layers

We present the results of a Direct Numerical Simulation of a particle-laden spatially developing turbulent boundary layer up to Reθ = 2500. Two main features differentiate the behavior of inertial particles in a zero- pressure-gradient turbulent boundary layer from the more commonly studied case of a parallel channel flow. The first is the variation along the streamwise direction of the local dimensionless parameters defining the fluid-particle in- teractions. The second is the coexistence of an irrotational free-stream and a near-wall rotational turbulent flow. As concerns the first issue, an inner and an outer Stokes number can be defined using inner and outer flow units. The inner Stokes number governs the near-wall behavior similarly to the case of channel flow. To understand the effect of a laminar-turbulent interface, we ex- amine the behavior of particles initially released in the free stream and show that they present a distinct behavior with respect to those directly injected inside the boundary layer. A region of minimum concentration occurs inside the turbulent boundary layer at about one displacement thickness from the wall. Its formation is due to the competition between two transport mecha- nisms: a relatively slow turbulent diffusion towards the buffer layer and a fast turbophoretic drift towards the wall.

physics.flu-dyn↗

arXiv2017

Collapse of superhydrophobicity on nanopillared surfaces

The mechanism of the collapse of the superhydrophobic state is elucidated for submerged nanoscale textures forming a three-dimensional interconnected vapor domain. This key issue for the design of nanotextures poses significant simulation challenges as it is characterized by diverse time and length scales. State-of-the-art atomistic rare events simulations are applied for overcoming the long time scales connected with the large free energy barriers. In such interconnected surface cavities wetting starts with the formation of a liquid finger between two pillars. This break of symmetry induces a more gentle bend in the rest of the liquid-vapor interface, which triggers the wetting of the neighboring pillars. This collective mechanism, involving the wetting of several pillars at the same time, could not be captured by previous atomistic simulations using surface models comprising a small number of pillars (often just one). Atomistic results are interpreted in terms of a sharp-interface continuum model which suggests that line tension, condensation, and other nanoscale phenomena play a minor role in the simulated conditions.

cond-mat.soft↗

arXiv2017

Curvature effects in turbulent premixed flames of H$_2$/Air: a DNS study with reduced chemistry

Data from a three-dimensional Direct Numerical Simulation of a turbulent premixed Bunsen flame at a low global Lewis number are analyzed to address the effects of the curvature on the local flame front. For this purpose, the chemical kinetics is modeled according to a reduced scheme, involving 5 reactions and 7 species, to mimic a H$_{2}$/Air flame at equivalence ratio $ϕ=0.5$. An increase of the local temperature and reaction rate is found for fronts elongated into the fresh gases (concave), while local quenching is observed for fronts elongated in the opposite direction (convex), i.e. towards the burnt mixture. Data show that the occurrence in the reaction region of these super-reactive (concave fronts) and quenched zones (convex fronts) is predominant compared to a behavior compatible with the corresponding unstretched laminar flame. In particular, well inside the reaction region, the probability density function of the OH radical concentration shows a bi-modal shape with peaks corresponding to negative (concave) and positive (convex) curvatures, while a locally flat front is less frequently detected. The two states are associated with a higher and lower chemical activity with respect the laminar case. Additional statistics conditioned to the local hydrogen concentration provide further information on this dual-state dynamics and on the differences with respect to the corresponding laminar unstretched flame when moving from the fresh to the burnt gas regions. Finally we discuss the effects of the turbulence on the thermo-diffusive instability showing that the turbulent fluctuations, increasing the flame front corrugations, are essentially responsible of the local flame quenching.

physics.flu-dyn↗

arXiv2017

Intrusion and extrusion of a liquid on nanostructured surfaces

Superhydrophobicity is connected to the presence of gas pockets within surface asperities. Upon increasing the pressure this "suspended" state may collapse, causing the complete wetting of the rough surface. In order to quantitatively characterize this process on nanostructured surfaces, we perform rare-event atomistic simulations at different pressures and for several texture geometries. Such approach allows us to identify for each pressure the stable and metastable states and the free energy barriers separating them. Results show that, by starting from the superhydrophobic state and increasing the pressure, the suspended state abruptly collapses at a critical intrusion pressure. If the pressure is subsequently decreased, the system remains trapped in the metastable state corresponding to the wet surface. The liquid can be extruded from the nanostructures only at very negative pressures, by reaching the critical extrusion pressure (spinodal for the confined liquid). The intrusion and extrusion curves form a hysteresis cycle determined by the large free energy barriers separating the suspended and wet state. These barriers, which grow very quickly for pressures departing from the intrusion/extrusion pressure, are shown to strongly depend on the texture geometry.

cond-mat.mes-hall↗

arXiv2016

Unraveling the Salvinia paradox: design principles for submerged superhydrophobicity

The complex structure of the Salvinia molesta is investigated via rare event molecular dynamics simulations. Results show that a hydrophilic/hydrophobic patterning together with a re-entrant geometry control the free energy barriers for bubble nucleation and for the Cassie-Wenzel transition. This natural paradigm is translated into simple macroscopic design criteria for engineering robust superhydrophobicity in submerged applications.

cond-mat.soft↗