Imperial College London

ProfessorDanieleDini

Faculty of EngineeringDepartment of Mechanical Engineering

Professor in Tribology
 
 
 
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Contact

 

+44 (0)20 7594 7242d.dini Website

 
 
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Assistant

 

Mrs Chrissy Stevens +44 (0)20 7594 7064

 
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Location

 

669City and Guilds BuildingSouth Kensington Campus

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Summary

 

Publications

Publication Type
Year
to

379 results found

Boidi G, Grützmacher PG, Kadiric A, Profito FJ, Machado IF, Gachot C, Dini Det al., 2021, Fast laser surface texturing of spherical samples to improve the frictional performance of elasto-hydrodynamic lubricated contacts, Friction, Vol: 9, Pages: 1227-1241, ISSN: 2223-7704

Textured surfaces offer the potential to promote friction and wear reduction by increasing the hydrodynamic pressure, fluid uptake, or acting as oil or debris reservoirs. However, texturing techniques often require additional manufacturing steps and costs, thus frequently being not economically feasible for real engineering applications. This experimental study aims at applying a fast laser texturing technique on curved surfaces for obtaining superior tribological performances. A femtosecond pulsed laser (Ti:Sapphire) and direct laser interference patterning (with a solid-state Nd:YAG laser) were used for manufacturing dimple and groove patterns on curved steel surfaces (ball samples). Tribological tests were carried out under elasto-hydrodynamic lubricated contact conditions varying slide-roll ratio using a ball-on-disk configuration. Furthermore, a specific interferometry technique for rough surfaces was used to measure the film thickness of smooth and textured surfaces. Smooth steel samples were used to obtain data for the reference surface. The results showed that dimples promoted friction reduction (up to 20%) compared to the reference smooth specimens, whereas grooves generally caused less beneficial or detrimental effects. In addition, dimples promoted the formation of full film lubrication conditions at lower speeds. This study demonstrates how fast texturing techniques could potentially be used for improving the tribological performance of bearings as well as other mechanical components utilised in several engineering applications.

Journal article

Wang X, Bao L, Wen J, Dini D, Zhang J, Sun L, Yang W, Zhou F, Liu Wet al., 2021, Anomalous boundary behavior in non-newtonian fluids at amphiphobic surfaces, Tribology International, Pages: 107261-107261, ISSN: 0301-679X

In this work, the effect of amphiphobic surfaces on the rheological behavior and boundary slip of the shear thickening fluids (STFs) was investigated. The experimental results suggested the viscosities were diminished, shear thickening was delayed and weakened, and an ultrahigh drag reduction was obtained. Furthermore, slip length was observed to vary with shear rate. Dissipative particle dynamics (DPD) simulations were adopted to further investigate these specific rheology and slip behavior. The simulation results conformed with experiments and established a linear relationship between the slip length and viscosity. We consider this study could be a conducive practical reference for the investigation of boundary slip in complex fluids and possibly a crucial protocol for analyzing STFs’ manipulation.

Journal article

Vidotto M, Bernardini A, Trovatelli M, De Momi E, Dini Det al., 2021, On the microstructural origin of brain white matter hydraulic permeability, Proceedings of the National Academy of Sciences of USA, Vol: 118, ISSN: 0027-8424

Brain microstructure plays a key role in driving the transport of drug molecules directly administered to the brain tissue, as in Convection-Enhanced Delivery procedures. The proposed research analyzes the hydraulic permeability of two white matter (WM) areas (corpus callosum and fornix) whose three-dimensional microstructure was reconstructed starting from the acquisition of electron microscopy images. We cut the two volumes with 20 equally spaced planes distributed along two perpendicular directions, and, on each plane, we computed the corresponding permeability vector. Then, we considered that the WM structure is mainly composed of elongated and parallel axons, and, using a principal component analysis, we defined two principal directions, parallel and perpendicular, with respect to the axons’ main direction. The latter were used to define a reference frame onto which the permeability vectors were projected to finally obtain the permeability along the parallel and perpendicular directions. The results show a statistically significant difference between parallel and perpendicular permeability, with a ratio of about two in both the WM structures analyzed, thus demonstrating their anisotropic behavior. Moreover, we find a significant difference between permeability in corpus callosum and fornix, which suggests that the WM heterogeneity should also be considered when modeling drug transport in the brain. Our findings, which demonstrate and quantify the anisotropic and heterogeneous character of the WM, represent a fundamental contribution not only for drug-delivery modeling, but also for shedding light on the interstitial transport mechanisms in the extracellular space.

Journal article

Yu M, Reddyhoff T, Dini D, Holmes A, O'Sullivan Cet al., 2021, Using ultrasonic reflection resonance to probe stress wave velocity in assemblies of spherical particles, IEEE Sensors Journal, ISSN: 1530-437X

A high-sensitivity method to measure acousticwave speed in soils by analyzing the reflected ultrasonic signalfrom a resonating layered interface is proposed here.Specifically, an ultrasonic transducer which can be used to bothtransmit and receive signals is installed on a low-high acousticimpedance layered structure of hard PVC and steel, which in turnis placed in contact with the soil deposit of interest. The acousticimpedance of the soil (the product of density and wave velocity)is deduced from analysis of the waves reflected back to thetransducer. A system configuration design is enabled bydeveloping an analytical model that correlates the objectivewave speed with the measurable reflection coefficient spectrum.The physical viability of this testing approach is demonstratedby means of a one-dimensional compression device that probesthe stress-dependence of compression wave velocity of differentsizes of glass ballotini particles. Provided the ratio of thewavelength of the generated wave to the soil particle size issufficiently large the data generated are in agreement with dataobtained using conventional time-of-flight measurements. Inprinciple, this high-sensitivity approach avoids the need for thewave to travel a long distance between multiple transmitterreceiver sensors as is typically the case in geophysical testingof soil. Therefore it is particularly suited to in-situ observation ofsoil properties in a highly compact setup, where only a single transducer is required. Furthermore, high spatialresolution of local measurements can be achieved, and the data are unaffected by wave attenuation as transmitted insoil.

Journal article

Bhamra J, Ewen J, Ayestaran Latorre C, Bomidi J, Bird M, Dasgupta N, van Duin A, Dini Det al., 2021, Interfacial bonding controls friction in diamond–rock contacts, The Journal of Physical Chemistry C: Energy Conversion and Storage, Optical and Electronic Devices, Interfaces, Nanomaterials, and Hard Matter, Vol: 125, Pages: 18395-18408, ISSN: 1932-7447

Understanding friction at diamond–rock interfaces is crucial to increase the energy efficiencyof drilling operations. Harder rocks usually are usually more difficult to drill; however, poorperformance is often observed for polycrystalline diamond compact (PDC) bits on soft calcitecontaining rocks, such as limestone. Using macroscale tribometer experiments with adiamond tip, we show that soft limestone rock (mostly calcite) gives much higher frictioncoefficients compared to hard granite (mostly quartz) in both humid air and aqueousenvironments. To uncover the physicochemical mechanisms that lead to higher kinetic frictionat the diamond–calcite interface, we employ nonequilibrium molecular dynamics simulations(NEMD) with newly developed Reactive Force Field (ReaxFF) parameters. In the NEMDsimulations, higher friction coefficients are observed for calcite than quartz when watermolecules are included at the diamond–rock interface. We show that the higher friction inwater-lubricated diamond–calcite than diamond–quartz interfaces is due to increasedinterfacial bonding in the former. For diamond–calcite, the interfacial bonds mostly formthrough chemisorbed water molecules trapped between the tip and the substrate, while mainlydirect tip-surface bonds form inside diamond–quartz contacts. For both rock types, the rate ofinterfacial bond formation increases exponentially with pressure, which is indicative of astress-augmented thermally activated process. The mean friction force is shown to be linearlydependant on the mean number of interfacial bonds during steady-state sliding. Theagreement between the friction behaviour observed in the NEMD simulations and tribometerexperiments suggests that interfacial bonding also controls diamond–rock friction at themacroscale. We anticipate that the improved fundamental understanding provided by thisstudy will assist in the development of bit materials and coatings to minimise friction byre

Journal article

Gamaniel SS, Dini D, Biancofiore L, 2021, The effect of fluid viscoelasticity in lubricated contacts in the presence of cavitation, Tribology International, Vol: 160, ISSN: 0301-679X

In this work we study the influence of fluid viscoelasticity on the performance of lubricated contacts in the presence of cavitation. Several studies of viscoelastic lubricants have been carried out, but none of them have considered the possibility of the presence of cavitation. To describe the effect of viscoelasticity, we use the Oldroyd-B model. By assuming that the product between ϵ, i.e. the ratio between vertical and horizontal length scales, and the Weissenberg number (Wi), i.e. the ratio between polymer relaxation time and flow time scale, is small, we can linearise the viscoelastic thin film equations, following the approach pioneered by "Tichy, J., 1996, Non-Newtonian lubrication with the convected Maxwell model." Consequently, the zeroth-order in ϵWi corresponds to a Reynolds equation modified to describe also the film cavitation through the mass-conserving Elrod-Adams model. We consider the flow of viscoelastic lubricants using: (i) a cosine profile representing a journal bearing unwrapped geometry, and (ii) a pocketed profile to model a textured surface in lubricated contacts. The introduction of viscoelasticity decreases the length of cavitated region in the cosine profile due to the increasing pressure distribution within the film. Consequently, the load carrying capacity increases with Wi by up to 50% in the most favorable condition, confirming the beneficial influence of the polymers in bearings. On the other hand for the pocketed profile, results show that the load can increase or decrease at higher Wi depending on the texture position in the contact. The squeeze flow problem between two plates is also modeled for viscoelastic lubricants considering an oscillating top surface. For this configuration a load reduction is observed with increasing Wi due to the additional time needed to reform the film at high Wi. Furthermore, if viscoelastic effects increase, the cavitation region widens until reaching a value of Wi for which a full-film ref

Journal article

Yu M, Cheng C, Evangelou S, Dini Det al., 2021, Series active variable geometry suspension: full-car prototyping and road testing, IEEE-ASME Transactions on Mechatronics, ISSN: 1083-4435

In this paper, afull-car prototype of the recently proposed mechatronic suspension, Series Active Variable Geometry Suspension (SAVGS), is developed for on-road driving experimental proof of concept, aiming to be adopted by suspension OEMs (original equipment manufacturers) as an alternative solution to fully active suspensions. Particularly, mechanical modifications are performed to both corners of the front double-wishbone suspensionof a production car, with active single-links attached to the upper-ends of the spring-damper units, while both corners of the rear suspension remain inthe original (passive) configurations.The mechanical modifications involve innovatively designed parts to enable the desired suspension performance improvements, while maintaining ride harshness at conventional levels.Areal-time embedded system is further developed to primarily implement:1) power supply, data acquisition and measurementsof the vehicle dynamics related variables, and 2) robust control application for the ride comfort and road holding enhancement, which is based on a derived linearized model of the full-car dynamics and a newly synthesizedH-infinity control scheme. Results obtained from on-road driving experiments are inessential agreement with numerical simulation results also produced. Overall, the full-car prototypeof SAVGS demonstrates promising suspension performance,with anaverage 3 dB attenuation (or equivalently 30% reduction) of the chassis vertical acceleration at aroundthe human-sensitive frequencies (2-5Hz),as compared to the original vehicle with the passive suspension system. More importantly, the prototype also indicatesthe practicality of the solution, as the SAVGS retrofit to a real car is achieved by simple mechanical modifications, compact actuator packaging, smallmass increment(21.5kg increase with respect to the original vehicle), limited power usage

Journal article

Hu S, Reddyhoff T, Li J, Cao X, Shi X, Peng Z, deMello AJ, Dini Det al., 2021, Biomimetic water-repelling surfaces with robustly flexible structures, ACS Applied Materials and Interfaces, Vol: 13, Pages: 31310-31319, ISSN: 1944-8244

Biomimetic liquid-repelling surfaces have been the subject of considerable scientific research and technological application. To design such surfaces, a flexibility-based oscillation strategy has been shown to resolve the problem of liquid-surface positioning encountered by the previous, rigidity-based asymmetry strategy; however, its usage is limited by weak mechanical robustness and confined repellency enhancement. Here, we design a flexible surface comprising mesoscale heads and microscale spring sets, in analogy to the mushroomlike geometry discovered on springtail cuticles, and then realize this through three-dimensional projection microstereolithography. Such a surface exhibits strong mechanical robustness against ubiquitous normal and shear compression and even endures tribological friction. Simultaneously, the surface elevates water repellency for impacting droplets by enhancing impalement resistance and reducing contact time, partially reaching an improvement of ∼80% via structural tilting movements. This is the first demonstration of flexible interfacial structures to robustly endure tribological friction as well as to promote water repellency, approaching real-world applications of water repelling. Also, a flexibility gradient is created on the surface to directionally manipulate droplets, paving the way for droplet transport.

Journal article

Terzano M, Spagnoli A, Dini D, Forte AEet al., 2021, Fluid-solid interaction in the rate-dependent failure of brain tissue and biomimicking gels, Journal of The Mechanical Behavior of Biomedical Materials, Vol: 119, ISSN: 1751-6161

Brain tissue is a heterogeneous material, constituted by a soft matrix filledwith cerebrospinal fluid. The interactions between, and the complexity of eachof these components are responsible for the non-linear rate-dependent behaviourthat characterizes what is one of the most complex tissue in nature. Here, weinvestigate the influence of the cutting rate on the fracture properties ofbrain, through wire cutting experiments. We also present a model for therate-dependent behaviour of fracture propagation in soft materials, whichcomprises the effects of fluid interaction through a poro-hyperelasticformulation. The method is developed in the framework of finite straincontinuum mechanics, implemented in a commercial finite element code, andapplied to the case of an edge-crack remotely loaded by a controlleddisplacement. Experimental and numerical results both show a toughening effectwith increasing rates, which is linked to the energy dissipated by thefluid-solid interactions in the process zone ahead of the crack.

Journal article

Wen J, Dini D, Hu H, Smith ERet al., 2021, Molecular droplets vs bubbles: Effect of curvature on surface tension and Tolman length, PHYSICS OF FLUIDS, Vol: 33, ISSN: 1070-6631

Journal article

Hu S, Cao X, Reddyhoff T, Shi X, Peng Z, deMello AJ, Dini Det al., 2021, Flexibility-patterned liquid-repelling surfaces, ACS Applied Materials and Interfaces, Vol: 13, Pages: 29092-29100, ISSN: 1944-8244

Droplets impacting solid surfaces is ubiquitous in nature and of practical importance in numerous industrial applications. For liquid-repelling applications, rigidity-based asymmetric redistribution and flexibility-based structural oscillation strategies have been proven on artificial surfaces; however, these are limited by strict impacting positioning. Here, we show that the gap between these two strategies can be bridged by a flexibility-patterned design similar to a trampoline park. Such a flexibility-patterned design is realized by three-dimensional projection micro-stereolithography and is shown to enhance liquid repellency in terms of droplet impalement resistance and contact time reduction. This is the first demonstration of the synergistic effect obtained by a hybrid solution that exploits asymmetric redistribution and structural oscillation in liquid-repelling applications, paving the rigidity-flexibility cooperative way of wettability tuning. Also, the flexibility-patterned surface is applied to accelerate liquid evaporation.

Journal article

Boidi G, Profito FJ, Kadiric A, Machado IF, Dini Det al., 2021, The use of Powder Metallurgy for promoting friction reduction under sliding-rolling lubricated conditions, Tribology International, Vol: 157, ISSN: 0301-679X

This work exploits the use of different sintering manufacturing techniques for obtaining superior performances in lubricated point contacts. Disc and ball specimens were manufactures varying porosity and pore characteristics. The effect of surface pores in sintered materials was evaluated based on the frictional behaviour under different sliding-rolling conditions and lubrication regimes. Furthermore, lubricant film thicknesses were measured using interferometric technique. Test results showed that the decrease of porosity generally improves tribological performance. Low porosity surfaces can promote friction reduction compared to non-porous reference materials in specific configurations and operating with similar specific lubricant thickness values. This work contributes to an improved understanding of how randomly distributed micro-irregularities could change lubrication conditions, potentially increasing the efficiency of lubricated mechanical systems.

Journal article

Putignano C, Burris D, Moore A, Dini Det al., 2021, Cartilage rehydration: the sliding-induced hydrodynamic triggering mechanism, Acta Biomaterialia, Vol: 125, Pages: 90-99, ISSN: 1742-7061

Loading-induced cartilage exudation causes loss of fluid from the tissue, joint space thinning and, in a long term prospective, the insurgence of osteoarthritis. Fortunately, experiments show that joints recover interstitial fluid and thicken during articulation after static loading, thus reversing the exudation process. Here, we provide the first original theoretical explanation to this crucial phenomenon, by implementing a numerical model capable of accounting for the multiscale porous lubrication occurring in joints. We prove that sliding-induced rehydration occurs because of hydrodynamic reasons and is specifically related to a wedge effect at the contact inlet. Furthermore, numerically predicted rehydration rates are consistent with experimentally measured rates and corroborate the robustness of the model here proposed. The paper provides key information, in terms of fundamental lubrication multiscale mechanisms, to understand the rehydration of cartilage and, more generally, of any biological tissue exhibiting a significant porosity: such a theoretical framework is, thus, crucial to inform the design of new effective cartilage-mimicking biomaterials.

Journal article

Dine A, Bentley E, PoulmarcK L, Dini D, Forte A, Tan Zet al., 2021, A dual nozzle 3D printing system for super soft composite hydrogels, HardwareX, Vol: 9, ISSN: 2468-0672

Due to their inability to sustain their own weight, 3D printing materials as soft as human tissues is challenging. Hereby we describe the development of an extrusion additive manufacturing (AM) machine able to 3D print super soft hydrogels with micro-scale precision. By designing and integrating new subsystems into a conventional extrusion-based 3D printer, we obtained hardware that encompasses a range of new capabilities. In particular, we integrated a heated dual nozzle extrusion system and a cooling platform in the new system. In addition, we altered the electronics and software of the 3D printer to ensure fully automatized procedures are delivered by the 3D printing device, and super-soft tissue mimicking parts are produced. With regards to the electronics, we added new devices to control the temperature of the extrusion system. As for the software, the firmware of the conventional 3D printer was changed and modified to allow for the flow rate control of the ink, thus eliminating overflows in sections of the printing path where the direction/speed changes sharply.

Journal article

Jamal A, Mongelli M, Vidotto M, Madekurozwa M, Bernardini A, Overby D, De Momi E, Rodriguez y Baena F, Sherwood J, Dini Det al., 2021, Infusion mechanisms in brain white matter and its dependence of microstructure: an experimental study of hydraulic permeability, IEEE Transactions on Biomedical Engineering, Vol: 68, Pages: 1229-1237, ISSN: 0018-9294

Objective: Hydraulic permeability is a topic of deep interest in biological materials because of its important role in a range of drug delivery-based therapies. The strong dependence of permeability on the geometry and topology of pore structure and the lack of detailed knowledge of these parameters in the case of brain tissue makes the study more challenging. Although theoretical models have been developed for hydraulic permeability, there is limited consensus on the validity of existing experimental evidence to complement these models. In the present study, we measure the permeability of white matter (WM) of fresh ovine brain tissue considering the localised heterogeneities in the medium using an infusion based experimental set up, iPerfusion. We measure the flow across different parts of the WM in response to applied pressures for a sample of specific dimensions and calculate the permeability from directly measured parameters. Furthermore, we directly probe the effect of anisotropy of the tissue on permeability by considering the directionality of tissue on the obtained values. Additionally, we investigate whether WM hydraulic permeability changes with post-mortem time. To our knowledge, this is the first report of experimental measurements of the localised WM permeability, showing the effect of axon directionality on permeability. This work provides a significant contribution to the successful development of intra-tumoural infusion-based technologies, such as convection-enhanced delivery (CED), which are based on the delivery of drugs directly by injection under positive pressure into the brain.

Journal article

Gurrutxaga Lerma B, Verschueren J, Sutton A, Dini Det al., 2021, The mechanics and physics of high-speed dislocations: a critical review, International Materials Reviews, Vol: 66, Pages: 215-255, ISSN: 0950-6608

High speed dislocations have long been identified as the dominant feature governing the plastic response of crystalline materials subjected to high strain rates, controlling deformation and failure in industrial processes such as machining, laser shock peening, punching, drilling, crashworthiness, foreign object damage, etc. Despite decades of study, the role high speed dislocations have on the materials response remains elusive. This article reviews both experimental and theoretical efforts made to address this issue in a systematic way. The lack of experimental evidence and direct observation of high speed dislocations means that most work on the matter is rooted on theory and simulations. This article offers a critical review of the competing theoretical accounts of high speed mechanisms, their underlying hypothesis, insights, and shortcomings, with particular focus on elastic continuum and atomistic levels. The article closes with an overview of the current state of the art and suggestions for key developments in future research.

Journal article

Lasen M, Sun Y, Schwingshackl CW, Dini Det al., 2021, Analysis of an Actuated Frictional Interface for Improved Dynamic Performance, Nonlinear Structures & Systems, Publisher: Springer

Conference paper

Xu Y, Ruebeling F, Balint DS, Greiner C, Dini Det al., 2021, On the origin of microstructural discontinuities in sliding contacts: a discrete dislocation plasticity analysis, International Journal of Plasticity, Vol: 138, Pages: 1-15, ISSN: 0749-6419

Two-dimensional discrete dislocation plasticity (DDP) calculations that simulate single crystal films bonded to a rigid substrate under sliding by a rigid sinusoid-shaped asperity are performed with various contact sizes. The contact between the thin film and the asperity is established by a preceding indentation and modelled using a cohesive zone method (CZM), whose behavior is governed by a traction-displacement relation. The emergence of microstructural changes observed in sliding tests has been interpreted as a localized lattice rotation band produced by the activity of dislocations underneath the contact. The depth of the lattice rotation band is predicted to be well commensurate with that observed in the corresponding tests. Furthermore, the dimension and magnitude of the lattice rotation band have been linked to the sliding distance and contact size. This research reveals the underpinning mechanisms for the microstructural changes observed in sliding tests by explicitly modelling the dislocation patterns and highly localized plastic deformation of materials under various indentation and sliding scenarios.

Journal article

Shi Y, Xiong D, Li J, Li L, Liu Q, Dini Det al., 2021, Tribological rehydration and its role on frictional behavior of PVA/GO hydrogels for cartilage replacement under migrating and stationary contact conditions, Tribology Letters, Vol: 69, Pages: 1-14, ISSN: 1023-8883

Graphene oxide (GO) was incorporated into polyvinyl alcohol (PVA) hydrogel to improve its mechanical and tribological performances for potential articular cartilage replacement application. The compressive mechanical properties, creep resistance, and dynamic mechanical properties of PVA/GO hydrogels with varied GO content were studied. The frictional behavior of PVA/GO hydrogels under stationary and migrating contact configurations during reciprocal and unidirectional sliding movements were investigated. The effects of load, sliding speed, diameter of counterface, and counterface materials on the frictional coefficient of PVA/GO hydrogels were discussed. PVA/0.10wt%GO hydrogel show higher compressive modulus and creep resistance, but moderate friction coefficient. The friction coefficient of PVA/GO hydrogel under stationary and migratory contact configurations greatly depends on interstitial fluid pressurization and tribological rehydration. The friction behavior of PVA/GO hydrogels shows load, speed, and counterface diameter dependence similar to those observed in natural articular cartilage. A low friction coefficient (~ 0.03) was obtained from PVA/0.10wt%GO hydrogel natural cartilage counter pair.

Journal article

Menga N, Carbone G, Dini D, 2021, Exploring the effect of geometric coupling on friction and energy dissipation in rough contacts of elastic and viscoelastic coatings, Journal of the Mechanics and Physics of Solids, Vol: 148, Pages: 1-12, ISSN: 0022-5096

Journal article

Gao H, Ewen J, Hartkamp R, Mueser M, Dini Det al., 2021, Scale-dependent friction-coverage relations and non-local dissipation in surfactant monolayers, Langmuir: the ACS journal of surfaces and colloids, Vol: 37, Pages: 2406-2418, ISSN: 0743-7463

Surfactant molecules, known as organic friction modifiers (OFMs), are routinely added to lubricants to reduce friction and wear between sliding surfaces. In macroscale experiments, friction generally decreases as the coverage of OFM molecules on the sliding surfaces increases; however, recent nanoscale experiments with sharp atomic force microscopy (AFM) tips have shown increasing friction. To elucidate the origin of these opposite trends, we use nonequilibrium molecular dynamics (NEMD) simulations and study kinetic friction between OFM monolayers and an indenting nanoscale asperity. For this purpose, we investigate various coverages of stearamide OFMs on iron oxide surfaces and silica AFM tips with different radii of curvature. We show that the differences between the friction–coverage relations from macroscale and nanoscale experiments are due to molecular plowing in the latter. For our small tip radii, the friction coefficient and indentation depth both have a nonmonotonic dependence on OFM surface coverage, with maxima occurring at intermediate coverage. We rationalize the nonmonotonic relations through a competition of two effects (confinement and packing density) that varying the surface coverage has on the effective stiffness of the OFM monolayers. We also show that kinetic friction is not very sensitive to the sliding velocity in the range studied, indicating that it originates from instabilities. Indeed, we find that friction predominately originates from plowing of the monolayers by the leading edge of the tip, where gauche defects are created, while thermal dissipation is mostly localized in molecules toward the trailing edge of the tip, where the chains return to a more extended conformation.

Journal article

Heyes DM, Dini D, Smith ER, 2021, Viscuit and the fluctuation theorem investigation of shear viscosity by molecular dynamics simulations: the information and the noise, Journal of Chemical Physics, Vol: 154, ISSN: 0021-9606

The shear viscosity, η, of model liquids and solids is investigated within the framework of the viscuit and Fluctuation Theorem (FT) probability distribution function (PDF) theories, following Heyes et al. [J. Chem. Phys. 152, 194504 (2020)] using equilibrium molecular dynamics (MD) simulations on Lennard-Jones and Weeks–Chandler–Andersen model systems. The viscosity can be obtained in equilibrium MD simulation from the first moment of the viscuit PDF, which is shown for finite simulation lengths to give a less noisy plateau region than the Green–Kubo method. Two other formulas for the shear viscosity in terms of the viscuit and PDF analysis are also derived. A separation of the time-dependent average negative and positive viscuits extrapolated from the noise dominated region to zero time provides another route to η. The third method involves the relative number of positive and negative viscuits and their PDF standard deviations on the two sides for an equilibrium system. For the FT and finite shear rates, accurate analytic expressions for the relative number of positive to negative block average shear stresses is derived assuming a shifted Gaussian PDF, which is shown to agree well with non-equilibrium molecular dynamics simulations. A similar treatment of the positive and negative block average contributions to the viscosity is also shown to match the simulation data very well.

Journal article

Bartolo MK, Accardi MA, Dini D, Amis Aet al., 2021, A MACHINE-LEARNING APPROACH FOR MEASURING ARTICULAR CARTILAGE DAMAGE IN THE KNEE, International Society for Technology in Arthroplasty (ISTA) Meeting, New Early-Career Webinar Series (NEWS)

Conference paper

Ewen J, Spikes H, Dini D, 2021, Contributions of molecular dynamics simulations to elastohydrodynamic lubrication, Tribology Letters, Vol: 69, ISSN: 1023-8883

The prediction of friction under elastohydrodynamic lubrication (EHL) conditions remains one of the most important and controversial areas of tribology. This is mostly because the pressure and shear rate conditions inside EHL contacts are particularly severe, which complicates experimental design. Over the last decade, molecular dynamics (MD) simulation has played an increasingly significant role in our fundamental understanding of molecular behaviour under EHL conditions. In recent years, MD simulation has shown quantitative agreement with friction and viscosity results obtained experimentally, meaning that they can, either in isolation or through the use of multiscale coupling methods, begin to be used to test and inform macroscale models for EHL problems. This is particularly useful under conditions that are relevant inside machine components, but are difficult to obtain experimentally without uncontrollable shear heating.

Journal article

Vidotto M, Pederzani M, Castellano A, Pieri V, Falini A, Dini D, De Momi Eet al., 2021, Integrating diffusion tensor imaging and neurite orientation dispersion and density imaging to improve the predictive capabilities of CED models, Annals of Biomedical Engineering, Vol: 49, Pages: 689-702, ISSN: 0090-6964

This paper aims to develop a comprehensive and subject-specific model to predict the drug reach in Convection-Enhanced Delivery (CED) interventions. To this end, we make use of an advance diffusion imaging technique, namely the Neurite Orientation Dispersion and Density Imaging (NODDI), to incorporate a more precise description of the brain microstructure into predictive computational models. The NODDI dataset is used to obtain a voxel-based quantification of the extracellular space volume fraction that we relate to the white matter (WM) permeability. Since the WM can be considered as a transversally isotropic porous medium, two equations, respectively for permeability parallel and perpendicular to the axons, are derived from a numerical analysis on a simplified geometrical model that reproduces flow through fibre bundles. This is followed by the simulation of the injection of a drug in a WM area of the brain and direct comparison of the outcomes of our results with a state-of-the-art model, which uses conventional diffusion tensor imaging. We demonstrate the relevance of the work by showing the impact of our newly derived permeability tensor on the predicted drug distribution, which differs significantly from the alternative model in terms of distribution shape, concentration profile and infusion linear penetration length.

Journal article

Ruebeling F, Xu Y, Richter G, Dini D, Gumbsch P, Greiner Cet al., 2021, Normal load and counter body size influence the initiation of microstructural discontinuities in copper during sliding, ACS Applied Materials and Interfaces, Vol: 13, Pages: 4750-4760, ISSN: 1944-8244

Near the interface of two contacting metallic bodies in relative motion, the microstructure changes. This modified microstructure leads to changes in material properties and thereby influences the tribological behavior of the entire contact. Tribological properties such as the friction coefficient and wear rate are controlled by the microstructure, while the elementary mechanisms for microstructural changes are not sufficiently understood. In this paper, the influence of the normal load and the size of the counter body on the initiation of a tribologically induced microstructure in copper after a single sliding pass is revealed. A systematic variation in the normal load and sphere diameter resulted in maximum Hertzian contact pressures between 530 MPa and 1953 MPa. Scanning electron microscopy, focused ion beam, and transmission electron microscopy were used to probe the subsurface deformation. Irrespective of the normal load and the sphere diameter, a sharp line-like feature consisting of dislocations, the so-called dislocation trace line, was identified in the subsurface area at depths between 100 nm and 400 nm. For normal loads below 6.75 N, dislocation features are formed below this line. For higher normal loads, the microstructure evolution directly underneath the surface is mainly confined to the area between the sample surface and the dislocation trace line, which itself is located at increasing depth. Transmission Kikuchi diffraction and transmission electron microscopy demonstrate that the misorientation is predominantly concentrated at the dislocation trace line. The results disclose a material rotation around axes roughly parallel to the transverse direction. This study demonstrates the generality of the trace line phenomena over a wide range of loads and contact pressures and the complexity of subsurface processes under a sliding contact and provides the basis for modeling the early stages in the microstructure evolution.

Journal article

Lasen M, Sun Y, Schwingshackl CW, Dini Det al., 2021, Analysis of an actuated frictional interface for improved dynamic performance, Pages: 227-230, ISSN: 2191-5644

Friction in assembled structures is of great interest due to its ability to reduce the vibration amplitude of critical components. The nonlinear behaviour of a structure depends on a variety of physical parameters. Among these parameters, the contact pressure distribution and the contact area have shown to be critical for the behaviour of the joint and the responses of assembled structures. In most application cases the impact of the interface geometry is not considered as a design parameter, although some attempts have been reported to shape the interface geometry for a specific dynamic response. Taking this idea of designing an interface geometry for a better dynamic performance a step further, the concept presented here propose an actively controlled interface geometry and contact pressure distribution, to change the joint behaviour during a vibration cycle. The concept consists of a device capable of manipulating the shape and pressure of a flexible membrane in contact with a rigid punch, subjected to a normal load and a tangential excitation, via a row of piezoelectric actuators.

Conference paper

Ayestaran Latorre C, Ewen J, Dini D, Righi MCet al., 2021, Ab initio insights into the interaction mechanisms between boron, nitrogen and oxygen doped diamond surfaces and water molecules, Carbon, Vol: 171, Pages: 575-584, ISSN: 0008-6223

Diamond and diamond-like carbon coatings are used in many applications ranging from biomedicine to tribology. A wide range of dopants have been tested to modify the hydrophilicity of these surfaces, since this is central to their biocompatibility and tribological performance in aqueous environments. Despite the large number of experimental investigations, an atomistic understanding of the effects of different dopants on carbon film hydrophilicity is still lacking. In this study, we employ ab initio calculations to elucidate the effects of B, N, and O dopants in several mechanisms that could modify interactions with water molecules and thus hydrophilicity. These include the adsorption of intact water molecules on the surfaces, minimum energy pathways for water dissociation, and subsequent interactions of hydrogenated and hydroxylated surfaces with water molecules. We find that all of the dopants considered enhance hydrophilicity, but they do so through different means. Most notably, B dopants can spontaneously chemisorb intact water molecules and increase its interactions in H-bond networks.

Journal article

Eder SJ, Grützmacher PG, Rodríguez Ripoll M, Dini D, Gachot Cet al., 2020, Effect of temperature on the deformation behavior of copper nickel alloys under sliding., Materials (Basel), Vol: 14, Pages: 1-16, ISSN: 1996-1944

The microstructural evolution in the near-surface regions of a dry sliding interface has considerable influence on its tribological behavior and is driven mainly by mechanical energy and heat. In this work, we use large-scale molecular dynamics simulations to study the effect of temperature on the deformation response of FCC CuNi alloys of several compositions under various normal pressures. The microstructural evolution below the surface, marked by mechanisms spanning grain refinement, grain coarsening, twinning, and shear layer formation, is discussed in depth. The observed results are complemented by a rigorous analysis of the dislocation activity near the sliding interface. Moreover, we define key quantities corresponding to deformation mechanisms and analyze the time-independent differences between 300 K and 600 K for all simulated compositions and normal pressures. Raising the Ni content or reducing the temperature increases the energy barrier to activate dislocation activity or promote plasticity overall, thus increasing the threshold stress required for the transition to the next deformation regime. Repeated distillation of our quantitative analysis and successive elimination of spatial and time dimensions from the data allows us to produce a 3D map of the dominating deformation mechanism regimes for CuNi alloys as a function of composition, normal pressure, and homologous temperature.

Journal article

Jobanputra R, Boyle C, Dini D, Masen Met al., 2020, Modelling the effects of age-related morphological and mechanical skin changes on the stimulation of tactile mechanoreceptors, Journal of The Mechanical Behavior of Biomedical Materials, Vol: 112, Pages: 1-10, ISSN: 1751-6161

Our sense of fine touch deteriorates as we age, a phenomenon typically associated with neurological changes to the skin. However, geometric and material changes to the skin may also play an important role on tactile perception and have not been studied in detail. Here, a finite element model is utilised to assess the extent to which age-related structural changes to the skin influence the tactile stimuli experienced by the mechanoreceptors. A numerical, hyperelastic, four-layered skin model was developed to simulate sliding of the finger against a rigid surface. The strain, deviatoric stress and strain energy density were recorded at the sites of the Merkel and Meissner receptors, whilst parameters of the model were systematically varied to simulate age-related geometric and material skin changes. The simulations comprise changes in skin layer stiffness, flattening of the dermal-epidermal junction and thinning of the dermis. It was found that the stiffness of the skin layers has a substantial effect on the stimulus magnitudes recorded at mechanoreceptors. Additionally, reducing the thickness of the dermis has a substantial effect on the Merkel disc whilst the Meissner corpuscle is particularly affected by flattening of the dermal epidermal junction. In order to represent aged skin, a model comprising a combination of ageing manifestations revealed a decrease in stimulus magnitudes at both mechanoreceptor sites. The result from the combined model differed from the sum of effects of the individually tested ageing manifestations, indicating that the individual effects of ageing cannot be linearly superimposed. Each manifestation of ageing results in a decreased stimulation intensity at the Meissner Corpuscle site, suggesting that ageing reduces the proportion of stimuli meeting the receptor amplitude detection threshold. This model therefore offers an additional biomechanical explanation for tactile perceptive degradation amongst the elderly. Applications of the develo

Journal article

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