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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Location

 

669City and Guilds BuildingSouth Kensington Campus

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Summary

 

Publications

Publication Type
Year
to

414 results found

Lasen M, Salles L, Dini D, Schwingshackl CWet al., 2023, Tribomechadynamics Challenge 2021: A Multi-harmonic Balance Analysis from Imperial College London, Pages: 79-82, ISSN: 2191-5644

This work presents the approach and results of the Dynamics Group at Imperial College in face of the Tribomechadynamics 2021 challenge. The challenge encourages to obtain the best blind prediction of a benchmark structure so that a transversal comparison, among the groups working in nonlinear studies, is done. The approach of the Dynamics Group consists in predicting the behaviour due to friction nonlinearities at the location where more energy dissipation is observed. The results show a slight softening in the contact with an overall shifting of the linear frequency of 2.6% and a damping increase of about 1.5% with respect to the linear damping. The effect of the contact is modest, given the lack of dissipated energy and the fact that geometric nonlinearities are not considered throughout this study.

Conference paper

Ardah S, Profito FJ, Dini D, 2023, An integrated finite volume framework for thermal elasto-hydrodynamic lubrication, TRIBOLOGY INTERNATIONAL, Vol: 177, ISSN: 0301-679X

Journal article

Lasen M, Dini D, Schwingshackl CW, 2023, Experimental Proof of Concept of Contact Pressure Distribution Control in Frictional Interfaces with Piezoelectric Actuators, Pages: 83-86, ISSN: 2191-5644

Complex machinery holding several components in assembled structures requires a multitude of joints which inevitably develop frictional contacts under different dynamics conditions. Those conditions have been studied from a passive control point of view, predesigning the shape of the contact that will face later frictional circumstances. That passive approach can be extended into an active form of control. This paper proposes a novel concept of active manipulation of the contact shape and consequently the contact pressure distribution developed in frictional interfaces. This concept is initially tested with computational simulations that show sufficient confidence in the concept as to allow its continuation with the development of a physical prototype and experiments. The proposed system has been manufactured as a proof of concept, and here we present the setup along with the experimental measurements that will be carried out with it.

Conference paper

Eder SJ, Grutzmacher PG, Ripoll MR, Gachot C, Dini Det al., 2022, Does speed kill or make friction better?-Designing materials for high velocity sliding, APPLIED MATERIALS TODAY, Vol: 29, ISSN: 2352-9407

Journal article

Shi Y, Liu J, Li J, Xiong D, Dini Det al., 2022, Improved mechanical and tribological properties of PAAm/PVA hydrogel-Ti6Al4V alloy configuration for cartilage repair, Journal of Polymer Research, Vol: 29, ISSN: 1022-9760

Journal article

Bernardini A, Trovatelli M, Klosowski M, Pederzani M, Zani D, Brizzola S, Porter A, Rodriguez y Baena F, Dini Det al., 2022, Reconstruction of ovine axonal cytoarchitecture enables more accurate models of brain biomechanics, Communications Biology, Vol: 5, ISSN: 2399-3642

There is an increased need and focus to understand how local brain microstructure affects the transport of drug molecules directly administered to the brain tissue, for example in convection-enhanced delivery procedures. This study reports a systematic attempt to characterize the cytoarchitecture of commissural, long association and projection fibres, namely the corpus callosum, the fornix and the corona radiata, with the specific aim to map different regions of the tissue and provide essential information for the development of accurate models of brain biomechanics. Ovine samples are imaged using scanning electron microscopy combined with focused ion beam milling to generate 3D volume reconstructions of the tissue at subcellular spatial resolution. Focus is placed on the characteristic cytological feature of the white matter: the axons and their alignment in the tissue. For each tract, a 3D reconstruction of relatively large volumes, including a significant number of axons, is performed and outer axonal ellipticity, outer axonal cross-sectional area and their relative perimeter are measured. The study of well-resolved microstructural features provides useful insight into the fibrous organization of the tissue, whose micromechanical behaviour is that of a composite material presenting elliptical tortuous tubular axonal structures embedded in the extra-cellular matrix. Drug flow can be captured through microstructurally-based models using 3D volumes, either reconstructed directly from images or generated in silico using parameters extracted from the database of images, leading to a workflow to enable physically-accurate simulations of drug delivery to the targeted tissue.

Journal article

Bonari J, Paggi M, Dini D, 2022, A new finite element paradigm to solve contact problems with roughness, International Journal of Solids and Structures, Vol: 253, ISSN: 0020-7683

This article's main scope is the presentation of a computational method for the simulation of contact problems within the finite element method involving complex and rough surfaces. The approach relies on the MPJR (eMbedded Profile for Joint Roughness) interface finite element proposed in [Paggi, M., Reinoso, J., 2020. Mech. Adv. Mater. Struct. 27:1731–1747], which is nominally flat but can embed at the nodal level any arbitrary height to reconstruct the displacement field due to contact in the presence of roughness. Here, the formulation is generalized to handle 3D surface height fields and any arbitrary nonlinear interface constitutive relation, including friction and adhesion. The methodology is herein validated with BEM solutions for linear elastic contact problems. Then, a selection of nonlinear contact problems prohibitive to be simulated by BEM and by standard contact algorithms in FEM are detailed, to highlight the promising aspects of the proposed method for tribology.

Journal article

Weiand E, Ewen JP, Roiter Y, Koenig PH, Page SH, Rodriguez-Ropero F, Angioletti-Uberti S, Dini Det al., 2022, Nanoscale Friction of Biomimetic Hair Surfaces

<jats:title>Abstract</jats:title><jats:p>We investigate the nanoscale friction between biomimetic hair surfaces using chemical colloidal probe atomic force microscopy experiments and nonequilibrium molecular dynamics simulations. In the experiments, friction is measured between water-lubricated silica surfaces functionalised with monolayers of either octadecyl or sulfonate groups, which are representative of the surfaces of virgin and ultimately bleached hair, respectively. In the simulations, friction is monitored between coarse-grained model hair surfaces with different levels of chemical damage, where different fractions of grafted lipid molecules are randomly replaced with sulfonate groups. The sliding velocity dependence of friction can be described using an extended stress-augmented thermally activation model. As the damage level increases, the friction generally increases, but its sliding velocity-dependence decreases. At low sliding speeds, which are closer to those encountered physiologically and experimentally, we observe a monotonic increase of friction with the damage ratio, which is consistent with our new experiments using biomimetic surfaces and previous ones using real hair. This observation demonstrates that modified surface chemistry, rather than roughness changes or subsurface damage, control the increase in nanoscale friction of damaged hair. We expect the experimental and computational model surfaces proposed here to be useful to screen the tribological performance of hair care formulations.</jats:p>

Journal article

Yang X, Liu H, Dhawan S, Politis D, Zhang J, Dini D, Hu L, Gharbi M, Wang Let al., 2022, Digitally-enhanced lubricant evaluation scheme for hot stamping applications, Nature Communications, Vol: 13, ISSN: 2041-1723

Digitally-enhanced technologies are set to transform every aspect of manufacturing. Networks of sensors that compute at the edge (streamlining information flow from devices and providing real-time local data analysis), and emerging Cloud Finite Element Analysis technologies yield data at unprecedented scales, both in terms of volume and precision, providing information on complex processes and systems that had previously been impractical. Cloud Finite Element Analysis technologies enable proactive data collection in a supply chain of, for example the metal forming industry, throughout the life cycle of a product or process, which presents revolutionary opportunities for the development and evaluation of digitally-enhanced lubricants, which requires a coherent research agenda involving the merging of tribological knowledge, manufacturing and data science. In the present study, data obtained from a vast number of experimentally verified finite element simulation results is used for a metal forming process to develop a digitally-enhanced lubricant evaluation approach, by precisely representing the tribological boundary conditions at the workpiece/tooling interface, i.e., complex loading conditions of contact pressures, sliding speeds and temperatures. The presented approach combines the implementation of digital characteristics of the target forming process, data-guided lubricant testing and mechanism-based accurate theoretical modelling, enabling the development of data-centric lubricant limit diagrams and intuitive and quantitative evaluation of the lubricant performance.

Journal article

Malik S, O'Sullivan C, Reddyhoff T, Dini D, Holmes Aet al., 2022, An acoustic 3D positioning system for robots operating underground, IEEE Sensors Letters, Vol: 6, Pages: 1-4, ISSN: 2475-1472

Underground robots are potentially helpful in many application domains, including geotechnical engineering, agriculture, and archaeology. One of the critical challenges in developing underground robotics is the accurate estimation of the positions of the robots. Acoustic-based positioning systems have been explored for developing an underground 3D positioning system. However, the positioning range is limited due to attenuation in the medium. This letter proposes an underground positioning system that utilizes a novel and easy-to-implement electronic approach for measuringthe acoustic propagation times between multiple transmitters and a receiver. We demonstrate a prototype using four transmitters at the surface and a single buried acoustic sensor as a proof-of-concept. The times of arrival for signals emitted by the different sources are measured by correlating the transmitted and received signals. The distances between the multiple transmitters and a receiver are estimated, and a tri-linearization algorithm is used to estimate the position of the buried sensor in 3D with respect to reference coordinates. The system is tested in a soil tank. The experimental results show that the proposed system is able to estimate the 3D position of buried sensors with an error of less than ±2.5 cm within a measurement field of size 50 cm × 50 cm × 35 cm in X, Y, and Z (width × length × depth). The proposed electronic synchronization approach allows increasing the positioning range of the system by increasing the number of transmittersat the surface. This paves the way for the development of a positioning system for robots operating underground.

Journal article

Bastola A, Stewart D, Dini D, 2022, Three-dimensional finite element simulation and experimental validation of sliding wear, WEAR, Vol: 504-505, ISSN: 0043-1648

Journal article

Yu M, Evangelou S, Dini D, 2022, Parallel active link suspension: full car application with frequency-dependent multi-objective control strategies, IEEE Transactions on Control Systems Technology, Vol: 30, Pages: 2046-2061, ISSN: 1063-6536

In this article, a recently proposed at basic level novel suspension for road vehicles, the parallel active link suspension (PALS), is investigated in the realistic scenario of a sport utility vehicle (SUV) full car. The involved rocker-pushrod assembly is generally optimized to maximize the PALS capability in improving the suspension performance. To fully release the PALS functions of dealing with both low- and high-frequency road cases, a PID control scheme is first employed for the chassis attitude stabilization, focusing on the minimization of both the roll and pitch angles; based on a derived linear equivalent model of the PALS-retrofitted full car, an H∞ control scheme is designed to enhance the ride comfort and road holding; moreover, a frequency-dependent multiobjective control strategy that combines the developed PID and H∞ control is proposed to enable: 1) chassis attitude stabilization at 0-1 Hz; 2) vehicle vibration attenuation at 1-8 Hz; and 3) control effort penalization (for energy saving) above 10 Hz. With a group of ISO-defined road events tested, numerical simulation results demonstrate that, compared to the conventional passive suspension, the PALS has a promising potential in full-car application, with up to 70% reduction of the chassis vertical acceleration in speed bumps and chassis leveling capability of dealing with up to 4.3-m/s² lateral acceleration.

Journal article

Feng Z, Yu M, Evangelou SA, Jaimoukha IM, Dini Det al., 2022, Mu-synthesis PID control of full-car with parallel active link suspension under variable payload, IEEE Transactions on Vehicular Technology, Pages: 1-14, ISSN: 0018-9545

This paper presents a combined μ -synthesis PID control scheme, employing a frequency separation paradigm, for a recently proposed novel active suspension, the Parallel Active Link Suspension (PALS). The developed μ -synthesis control scheme is superior to the conventional H∞ control, previously designed for the PALS, in terms of ride comfort and road holding (higher frequency dynamics), with important realistic uncertainties, such as in vehicle payload, taken into account. The developed PID control method is applied to guarantee good chassis attitude control capabilities and minimization of pitch and roll motions (low frequency dynamics). A multi-objective control method, which merges the aforementioned PID and μ -synthesis-based controls is further introduced to achieve simultaneously the low frequency mitigation of attitude motions and the high frequency vibration suppression of the vehicle. A seven-degree-of-freedom Sport Utility Vehicle (SUV) full car model with PALS, is employed in this work to test the synthesized controller by nonlinear simulations with different ISO-defined road events and variable vehicle payload. The results demonstrate the control scheme's significant robustness and performance, as compared to the conventional passive suspension as well as the actively controlled PALS by conventional H∞ control, achieved for a wide range of vehicle payload considered in the investigation.

Journal article

Hu S, Huang W, Li J, Reddyhoff T, Cao X, Shi X, Peng Z, Demello A, Dini Det al., 2022, Rigid-flexible hybrid surfaces for water-repelling and abrasion-resisting, FRICTION, ISSN: 2223-7690

Journal article

Xu Y, Balint D, Greiner C, Dini Det al., 2022, On the origin of plasticity-induced microstructure change under sliding contacts, Friction, ISSN: 2223-7704

Discrete dislocation plasticity (DDP) calculations are carried out to investigate the response of a single crystal contacted by a rigid sinusoidal asperity under sliding loading conditions to look for causes of microstructure change in the dislocation structure. The mechanistic driver is identified as the development of lattice rotations and stored energy in the subsurface, which can be quantitatively correlated to recent tribological experimental observations. Maps of surface slip initiation and substrate permanent deformation obtained from DDP calculations for varying contact size and normal load suggest ways of optimally tailoring the interface and microstructural material properties for various frictional loads.

Journal article

Hu S, Cao X, Reddyhoff T, Ding X, Shi X, Dini D, deMello AJ, Peng Z, Wang Zet al., 2022, Pneumatic programmable superrepellent surfaces, Droplet, Vol: 1, Pages: 48-55, ISSN: 2731-4375

Journal article

Yuan T, Zhan W, Jamal A, Dini Det al., 2022, On the microstructurally driven heterogeneous response of brain white matter to drug infusion pressure, Biomechanics and Modeling in Mechanobiology, Vol: 21, ISSN: 1617-7959

Delivering therapeutic agents into the brain via convection-enhanced delivery (CED), a mechanically controlled infusion method, provides an efficient approach to bypass the blood–brain barrier and deliver drugs directly to the targeted focus in the brain. Mathematical methods based on Darcy’s law have been widely adopted to predict drug distribution in the brain to improve the accuracy and reduce the side effects of this technique. However, most of the current studies assume that the hydraulic permeability and porosity of brain tissue are homogeneous and constant during the infusion process, which is less accurate due to the deformability of the axonal structures and the extracellular matrix in brain white matter. To solve this problem, a multiscale model was established in this study, which takes into account the pressure-driven deformation of brain microstructure to quantify the change of local permeability and porosity. The simulation results were corroborated using experiments measuring hydraulic permeability in ovine brain samples. Results show that both hydraulic pressure and drug concentration in the brain would be significantly underestimated by classical Darcy’s law, thus highlighting the great importance of the present multiscale model in providing a better understanding of how drugs transport inside the brain and how brain tissue responds to the infusion pressure. This new method can assist the development of both new drugs for brain diseases and preoperative evaluation techniques for CED surgery, thus helping to improve the efficiency and precision of treatments for brain diseases.

Journal article

Collard B, Giuliani F, Ingenbleek G, Verbist G, Dini Det al., 2022, A fracture mechanics analysis of the micromechanical events in finite thickness fibre push-out tests, Theoretical and Applied Fracture Mechanics, Vol: 121, Pages: 103441-103441, ISSN: 0167-8442

Understanding the micromechanical events of interfacial failure in fibre reinforced composites is vital to accurately characterising micromechanical properties and, consequently, the macroscopic properties of the composite. A fracture mechanics model of the fibre push-out test is developed, with an emphasis on the effect of sample thickness and residual stresses on the mechanisms of interfacial crack advancement. The model is applied to both a SiC-SiC ceramic matrix composite and a SiC-Ti metal matrix composite. The model demonstrates that previous assumptions about the micromechanical events of interfacial cracking are consistent with the measured values of interfacial fracture energy for ceramic matrix composites. Moreover, the model can identify the range of geometries for which different micromechanical cracking mechanisms occur simultaneously in a given material system. Identifying this range is important in choosing the sample geometry for fibre push-out testing because the interaction of advancing cracks affects the measurement of interfacial fracture energy by classical models.

Journal article

Zhang X, Scaraggi M, Zheng Y, Li X, Wu Y, Wang D, Dini D, Zhou Fet al., 2022, Quantifying Wetting Dynamics with Triboelectrification, ADVANCED SCIENCE, Vol: 9

Journal article

Ewen J, Maffioli L, Smith E, Daivis P, Dini D, Todd Bet al., 2022, Slip and stress from low strain-rate nonequilibrium molecular dynamics: The transient-time correlation function technique, The Journal of Chemical Physics, Vol: 156, Pages: 1-11, ISSN: 0021-9606

We derive the transient-time correlation function (TTCF) expression for the computation of phase variables of inhomogenous confined atomistic fluids undergoing boundary-driven planar shear (Couette) flow at constant pressure. Using nonequilibrium molecular dynamics simulations, we then apply the TTCF formalism to the computation of the shear stress and the slip velocity for atomistic fluids at realistic low shear rates, in systems under constant pressure and constant volume. We show that, compared to direct averaging of multiple trajectories, the TTCF method dramatically improves the accuracy of the results at low shear rates and that it is suitable to investigate the tribology and rheology of atomistically detailed confined fluids at realistic flow rates.

Journal article

Feng Z, Yu M, Evangelou S, Jaimoukha I, Dini Det al., 2022, Feedforward PID control of full-car with parallel active link suspension for improved chassis attitude stabilization, IEEE Conference on Control Technology and Applications (CCTA 2022), Publisher: IEEE

PID control is commonly utilized in an active suspension system to achieve desirable chassis attitude, where, due to delays, feedback information has much difficulty regulating the roll and pitch behavior, and stabilizing the chassis attitude, which may result in roll over when the vehicle steersat a large longitudinal velocity. To address the problem of the feedback delays in chassis attitude stabilization, in this paper, a feedforward control strategy is proposed to combine with a previously developed PID control scheme in the recently introduced Parallel Active Link Suspension (PALS). Numerical simulations with a nonlinear multi-body vehicle model areperformed, where a set of ISO driving maneuvers are tested. Results demonstrate the feedforward-based control scheme has improved suspension performance as compared to the conventional PID control, with faster speed of response in brakein a turn and step steer maneuvers, and surviving the fishhook maneuver (although displaying two-wheel lift-off) with 50 mph maneuver entrance speed at which conventional PID control rolls over.

Conference paper

Rahman M, Shen L, Ewen J, Dini D, Smith Eet al., 2022, The intrinsic fragility of the liquid-vapor interface: a stress network perspective, Langmuir: the ACS journal of surfaces and colloids, Vol: 38, Pages: 4669-4679, ISSN: 0743-7463

The evolution of the liquid-vapour interface of a Lennard-Jones fluid is examined with molecular dynamics simulations using the intrinsic sampling method. Results suggest, in agreement with capillary wave theory, clear damping of the density profiles as the temperature is increased. We identify a linear variation of the space-filling nature (fractal dimension) of the stress-clusters at the intrinsic surface with increasing surface tension, or equivalently, with decreasing temperature. A percolation analysis of these stress networks indicates that the stress field is more disjointed at higher temperatures. This leads to more fragile interfaces that result in a reduction in surface tension at higher temperature.

Journal article

Heyes DM, Dini D, 2022, Intrinsic viscuit probability distribution functions for transport coefficients of liquids and solids, JOURNAL OF CHEMICAL PHYSICS, Vol: 156, ISSN: 0021-9606

Journal article

Yuan T, Gao L, Zhan W, Dini Det al., 2022, Effect of Particle Size and Surface Charge on Nanoparticles Diffusion in the Brain White Matter, PHARMACEUTICAL RESEARCH, Vol: 39, Pages: 767-781, ISSN: 0724-8741

Journal article

Jamal A, Yuan T, Galvan S, Castellano A, Riva M, Secoli R, Falini A, Bello L, Rodriguez y Baena F, Dini Det al., 2022, Insights into infusion-based targeted drug delivery in brain: perspectives, challenges and opportunities, International Journal of Molecular Sciences, Vol: 23, Pages: 3139-3139, ISSN: 1422-0067

Targeted drug delivery in the brain is instrumental in the treatment of lethal brain diseases, such as glioblastoma multiforme, the most aggressive primary central nervous system tumour in adults. Infusion-based drug delivery techniques, which directly administer to the tissue for local treatment, as in convection-enhanced delivery (CED), provide an important opportunity; however, poor understanding of the pressure-driven drug transport mechanisms in the brain has hindered its ultimate success in clinical applications. In this review, we focus on the biomechanical and biochemical aspects of infusion-based targeted drug delivery in the brain and look into the underlying molecular level mechanisms. We discuss recent advances and challenges in the complementary field of medical robotics and its use in targeted drug delivery in the brain. A critical overview of current research in these areas and their clinical implications is provided. This review delivers new ideas and perspectives for further studies of targeted drug delivery in the brain.

Journal article

Trovatelli M, Spediacci C, Castellano A, Bernardini A, Dini D, Malfassi L, Pieri V, Falini A, Ravasio G, Riva M, Bello L, Brizzola S, Zani DDet al., 2022, Morphometric study of the ventricular indexes in healthy ovine BRAIN using MRI., BMC Veterinary Research, Vol: 18, Pages: 97-97, ISSN: 1746-6148

BACKGROUND: Sheep (Ovis aries) have been largely used as animal models in a multitude of specialties in biomedical research. The similarity to human brain anatomy in terms of brain size, skull features, and gyrification index, gives to ovine as a large animal model a better translational value than small animal models in neuroscience. Despite this evidence and the availability of advanced imaging techniques, morphometric brain studies are lacking. We herein present the morphometric ovine brain indexes and anatomical measures developed by two observers in a double-blinded study and validated via an intra- and inter-observer analysis. RESULTS: For this retrospective study, T1-weighted Magnetic Resonance Imaging (MRI) scans were performed at 1.5 T on 15 sheep, under general anaesthesia. The animals were female Ovis aries, in the age of 18-24 months. Two observers assessed the scans, twice time each. The statistical analysis of intra-observer and inter-observer agreement was obtained via the Bland-Altman plot and Spearman rank correlation test. The results are as follows (mean ± Standard deviation): Indexes: Bifrontal 0,338 ± 0,032 cm; Bicaudate 0,080 ± 0,012 cm; Evans' 0,218 ± 0,035 cm; Ventricular 0,241 ± 0,039 cm; Huckman 1693 ± 0,174 cm; Cella Media 0,096 ± 0,037 cm; Third ventricle ratio 0,040 ± 0,007 cm. Anatomical measures: Fourth ventricle length 0,295 ± 0,073 cm; Fourth ventricle width 0,344 ± 0,074 cm; Left lateral ventricle 4175 ± 0,275 cm; Right lateral ventricle 4182 ± 0,269 cm; Frontal horn length 1795 ± 0,303 cm; Interventricular foramen left 1794 ± 0,301 cm; Inte

Journal article

Yu M, Reddyhoff T, Dini D, Holmes A, O'Sullivan Cet al., 2022, Acoustic emission enabled particle size estimation via low stress-varied axial interface shearing, IEEE Transactions on Instrumentation and Measurement, Vol: 71, ISSN: 0018-9456

Acoustic emission (AE) refers to a rapid release of localized stress energy that propagates as a transient elastic wave and is typically used in geotechnical applications to study stick-slip during shearing, and breakage and fracture of particles. This article develops a novel method of estimating the particle size, an important characteristic of granular materials, using axial interface shearing-induced AE signals. Specifically, a test setup that enables axial interface shearing between a one-dimensional compression granular deposit and a smooth shaft surface is developed. The interface sliding speed (up to 3mm/s), the compression stress (0-135kPa), and the particle size (150μm-5mm) are varied to test the acoustic response. The start and end moments of a shearing motion, between which a burst of AE data is produced, are identified through the variation of the AE count rates, before key parameters can be extracted from the bursts of interests. Linear regression models are then built to correlate the AE parameters with particle size, where a comprehensive evaluation and comparison in terms of estimation errors is performed. For granular samples with a single size, it is found that both the AE energy related parameters and AE counts, obtained using an appropriate threshold voltage, are effective in differentiating the particle size, exhibiting low fitting errors. The value of this technique lies in its potential application to field testing, for example as an add-on to cone penetration test systems and to enable in-situ characterization of geological deposits.

Journal article

Weiand E, Ewen J, Koenig P, Roiter Y, Page S, Angioletti-Uberti S, Dini Det al., 2022, Coarse-grained molecular models of the surface of hair, Soft Matter, Vol: 2022, ISSN: 1744-683X

We present a coarse-grained molecular model of the surface of human hair, which consists of a supported lipid monolayer, in the MARTINI framework. Using coarse-grained molecular dynamics (MD) simulations, we identify a lipid grafting distance that yields a monolayer thickness consistent with both atomistic MD simulations and experimental measurements of the hair surface. Coarse-grained models for fully-functionalised, partially damaged, and fully damaged hair surfaces are created by randomly replacing neutral thioesters with anionic sulfonate groups. This mimics the progressive removal of fatty acids from the hair surface by bleaching and leads to chemically heterogeneous surfaces. Using molecular dynamics (MD) simulations, we study the island structures formed by the lipid monolayers at different degrees of damage in vacuum and in the presence of polar (water) and non-polar (n-hexadecane) solvents. We also use MD simulations to compare the wetting behaviour of water and n-hexadecane droplets on the model surfaces through contact angle measurements, which are compared to experiments using virgin and bleached hair. The model surfaces capture the experimentally-observed transition of the hair surface from hydrophobic (and oleophilic) to hydrophilic (and oleophobic) as the level of bleaching damage increases. By selecting surfaces with specific damage ratios, we obtain contact angles from the MD simulations that are in good agreement with experiments for both solvents on virgin and bleached human hairs. To negate the possible effects of microscale curvature and roughness of real hairs on wetting, we also conduct additional experiments using biomimetic surfaces that are co-functionalised with fatty acids and sulfonate groups. In both the MD simulations and experiments, the cosine of the water contact angle increases linearly with the sulfonate group surface coverage with a similar slope. We expect that the proposed systems will be useful for future molecular dynamics si

Journal article

Patino Ramirez F, Dini D, O'Sullivan C, 2022, Explaining the Response of Granular Materials to Shear Deformation Using Statistics and Network Analysis

Working paper

Ayestaran Latorre C, Moore J, Remias J, Spikes H, Dini D, Ewen Jet al., 2021, Mechanochemistry of phosphate esters confined between sliding iron surfaces, Communications Chemistry, Vol: 4, Pages: 1-11, ISSN: 2399-3669

The molecular structure of lubricant additives controls not only their adsorption and dissociation behaviour at the nanoscale, but also their ability to reduce friction and wear at the macroscale. Here, we show using nonequilibrium molecular dynamics simulations with a reactive force field that tri(s-butyl)phosphate dissociates much faster than tri(n-butyl)phosphate when heated and compressed between sliding iron surfaces. For both molecules, dissociative chemisorption proceeds through cleavage of carbon−oxygen bonds. The dissociation rate increases exponentially with temperature and stress. When the rate−temperature−stress data are fitted with the Bell model, both molecules have similar activation energies and activation volumes and the higher reactivity of tri(s-butyl)phosphate is due to a larger pre-exponential factor. These observations are consistent with experiments using the antiwear additive zinc dialkyldithiophosphate. This study represents a crucial step towards the virtual screening of lubricant additives with different substituents to optimise tribological performance.

Journal article

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