Imperial College London

Dr James P. Ewen

Faculty of EngineeringDepartment of Mechanical Engineering

RAEng Research Fellow



j.ewen Website CV




462City and Guilds BuildingSouth Kensington Campus





Publication Type

27 results found

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

Reddyhoff T, Ewen J, Deshpande P, Frogley M, Welch M, Montgomery Wet al., 2021, Macroscale superlubricity and polymorphism of long-chain n-alcohols, ACS Applied Materials and Interfaces, Vol: 13, Pages: 9239-9251, ISSN: 1944-8244

Simple n-alcohols, such as 1-dodecanol, show anomalous film-forming and friction behaviors under elastohydrodynamic lubrication (EHL) conditions, as found inside bearings and gears. Using tribometer, diamond anvil cell (DAC), and differential scanning calorimetry (DSC) experiments, we show that liquid 1-dodecanol undergoes a pressure-induced solidification when entrained into EHL contacts. Different solid polymorphs are formed inside the contact depending on the temperature and pressure conditions. Surprisingly, at a moderate temperature and pressure, 1-dodecanol forms a polymorph that exhibits robust macroscale superlubricity. The DAC and DSC experiments show that superlubricity is facilitated by the formation of lamellar, hydrogen-bonded structures of hexagonally close-packed molecules, which promote interlayer sliding. This novel superlubricity mechanism is similar to that proposed for the two-dimensional materials commonly employed as solid lubricants, but it also enables the practical advantages of liquid lubricants to be maintained. When the pressure is increased, 1-dodecanol undergoes a polymorphic transformation into a phase that gives a higher friction. The DAC and DSC experiments indicate that the high-friction polymorph is an orthorhombic crystal. The polymorphic transformation pressure coincides with the onset of a dimple formation in the EHL films, revealing that the anomalous film shapes are caused by the formation of rigid orthorhombic crystals inside the contact. This is the first demonstration of a macroscale superlubricity in an EHL contact lubricated by a nonaqueous liquid that arises from bulk effects rather than tribochemical transformations at the surfaces. Since the superlubricity observed here results from phase transformations, it is continuously self-replenishing and is insensitive to surface chemistry and topology. This discovery creates the possibility of implementing superlubricity in a wide range of machine components, which would resul

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

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

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

Kondratyuk N, Pisarev V, Ewen J, 2020, Probing the high-pressure viscosity of hydrocarbon mixtures using molecular dynamics simulations, Journal of Chemical Physics, Vol: 153, ISSN: 0021-9606

Computational predictions of the high-pressure viscosity of hydrocarbon mixtures could help to accelerate the development of fuels and lubricants with improved performance. In this study, we use molecular dynamics simulations to study the viscosity and density of methylcyclohexane, 1-methylnaphthalene, and their binary mixtures at 323 K and pressures of up to 500 MPa. The simulation results are in excellent agreement with previous experiments available up to 100 MPa for both pure compounds (200 MPa for 1-methylnaphthalene) and the binary mixtures. For 1-methylnaphthalene, the viscosity initially increases slower-than-exponential with pressure before it reaches an inflection point and then increases faster-than-exponential. The inflection point (300 MPa) occurs at a pressure slightly below the one at which 1-methylnaphthalene is expected to enter the supercooled phase (400 MPa). For methylcyclohexane, the increase in viscosity with pressure is slower-than-exponential over the entire pressure range studied. The binary mixtures show intermediate pressure–viscosity responses between the two pure cases. The applicability of equations commonly used to describe the pressure dependence of viscosity, as well as the viscosity of binary mixtures, is evaluated against the computational predictions.

Journal article

Tan Z, Ewen J, Galvan S, Forte A, De Momi E, Rodriguez y Baena F, Dini Det al., 2020, What does a brain feel like?, Journal of Chemical Education, Vol: 97, Pages: 4078-4083, ISSN: 0021-9584

We present a two-part hands-on science outreach demonstration utilizing composite hydrogels to produce realistic models of the human brain. The blends of poly(vinyl alcohol) and Phytagel closely match the mechanical properties of real brain tissue under conditions representative of surgical operations. The composite hydrogel is simple to prepare, biocompatible, and nontoxic, and the required materials are widely available and inexpensive. The first part of the demonstration gives participants the opportunity to feel how soft and deformable our brains are. The second part allows students to perform a mock brain surgery on a simulated tumor. The demonstration tools are suitable for public engagement activities as well as for various student training groups. The activities encompass concepts in polymer chemistry, materials science, and biology.

Journal article

Ewen JP, Ayestarán Latorre C, Gattinoni C, Khajeh A, Moore JD, Remias J, Martini A, Dini Det al., 2020, Substituent effects on the thermal decomposition of phosphate esters on ferrous surfaces, The Journal of Physical Chemistry C, Vol: 124, Pages: 9852-9865, ISSN: 1932-7447

Phosphate esters have a wide range of industrial applications, for example in tribology where they are used as vapour phase lubricants and antiwear additives. An atomic-level understanding of phosphate ester tribofilm formation mechanisms is required to improve their tribological performance. A process of particular interest is the thermal decomposition of phosphate esters on steel surfaces, since this initiates polyphosphate film formation. In this study, reactive force field (ReaxFF) molecular dynamics (MD) simulations are used to study the thermal decomposition of phosphate esters with different substituents on several ferrous surfaces. The ReaxFF parameterisation was validated for a representative system using density functional theory (DFT) calculations. During the MD simulations on Fe3O4(001) and α-Fe(110), chemisorption interactions between the phosphate esters and the surfaces occur even at room temperature, and the number of molecule-surface bonds increases as the temperature increases from 300 to 1000 K. Conversely, on hydroxylated, amorphous Fe3O4, most of the molecules are physisorbed and some desorption occurs at high temperature. Thermal decomposition rates were much higher on Fe3O4(001) and particularly α-Fe(110) compared to hydroxylated, amorphous Fe3O4. This suggests that water passivates ferrous surfaces and inhibits phosphate ester chemisorption, decomposition, and ultimately polyphosphate film formation. For the alkyl phosphates, thermal decomposition proceeds mainly through C-O and C-H cleavage on Fe3O4(001). Aryl phosphates show much higher thermal stability, and decomposition on Fe3O4(001) only occurs through P-O and C-H cleavage, which require very high temperature. The onset temperature for C-O cleavage on Fe3O4(001) increases as: tertiary alkyl < secondary alkyl < primary linear alkyl ≈ primary branched alkyl < aryl. This order is consistent with experimental observations for the thermal stability of antiwear addi

Journal article

Zhang J, Ewen JP, Ueda M, Wong JSS, Spikes HAet al., 2020, Mechanochemistry of zinc dialkyldithiophosphate on steel surfaces under elastohydrodynamic lubrication conditions, ACS Applied Materials & Interfaces, Vol: 12, Pages: 6662-6676, ISSN: 1944-8244

Zinc dialkyldithiophosphate (ZDDP) is added to engine lubricants to reduce wear and ensure reliable operation. ZDDP reacts under rubbing conditions to form protective zinc/iron phosphate tribofilms on steel surfaces. Recently, it has been demonstrated that this process can be promoted by applied stresses in lubricated contacts, as well as temperature, and is thus mechanochemical in origin. In this study, a tribology test rig capable of applying very high loads has been developed to generate ZDDP tribofilms under full-film elastohydrodynamic lubrication (EHL) conditions in steel/steel ball-on-disk contacts. This provides a well-defined temperature and stress environment with negligible direct asperity contact in which to study mechanochemical processes. ZDDPs with branched primary and secondary alkyl substituents have been studied in three base oils, two with high EHL friction and one with low EHL friction. In the high EHL friction base oils, the tribofilm growth rate increases exponentially with shear stress and temperature for both ZDDPs, as predicted by a stress augmented thermal activation model. Conversely, under otherwise identical conditions, negligible ZDDP tribofilm formation takes place in the low EHL friction base oil. This confirms that the ZDDP reaction is driven by macroscopic shear stress rather than hydrostatic pressure. The secondary ZDDP forms tribofilms considerably faster than the primary ZDDP under equivalent conditions, suggesting that the initial decomposition reaction is the rate determining step for tribofilm formation. The rate of tribofilm growth is independent of ZDDP concentration over the range studied, indicating that this process follows zero-order kinetics. Under full-film EHL conditions, ZDDP tribofilm formation is promoted by macroscopic shear stress applied through the base oil molecules, which induces asymmetric stress on adsorbed ZDDP molecules to promote their decomposition and initiate rapid phosphate polymerisation.

Journal article

Ewen J, Ramos Fernandez E, Smith E, Dini Det al., 2020, Nonequilibrium Molecular Dynamics Simulations of Tribological Systems, Modeling and Simulation of Tribological Problems in Technology, Editors: Paggi, Hills, Publisher: Springer Nature, Pages: 95-130, ISBN: 978-3-030-20376-4

Book chapter

Ayestarán Latorre C, Ewen JP, Gattinoni C, Dini Det al., 2019, Simulating surfactant-iron oxide interfaces: from density functional theory to molecular dynamics, The Journal of Physical Chemistry B, Vol: 123, Pages: 6870-6881, ISSN: 1520-6106

Understanding the behaviour of surfactant molecules on iron oxide surfaces is important for many industrial applications. Molecular dynamics (MD) simulations of such systems have been limited by the absence of a force-field (FF) which accurately describes the molecule-surface interactions. In this study, interaction energies from density functional theory (DFT) + U calculations with a van der Waals functional are used to parameterize a classical FF for MD simulations of amide surfactants on iron oxide surfaces. The Original FF, which was derived using mixing rules and surface Lennard-Jones (LJ) parameters developed for nonpolar molecules, were shown to significantly underestimate the adsorption energy and overestimate the equilibrium adsorption distance compared to DFT. Conversely, the Optimized FF showed excellent agreement with the interaction energies obtained from DFT calculations for a wide range of surface coverages and molecular conformations near to and adsorbed on α-Fe2O3(0001). This was facilitated through the use of a Morse potential for strong chemisorption interactions, modified LJ parameters for weaker physisorption interactions, and adjusted partial charges for the electrostatic interactions. The Original FF and Optimized FF were compared in classical nonequilibrium molecular dynamics (NEMD) simulations of amide molecules confined between iron oxide surfaces. When the Optimized FF was employed, the amide molecules were pulled closer to the surface and the orientation of the headgroups was more similar to that observed in the DFT calculations compared to the Original FF. The Optimized FF proposed here facilitates classical MD simulations of anhydrous amide-iron oxide interfaces in which the interactions are representative of accurate DFT calculations.

Journal article

Restrepo SE, van Eijk MCP, Ewen JP, 2019, Behaviour of n-alkanes confined between iron oxide surfaces at high pressure and shear rate: A nonequilibrium molecular dynamics study, Tribology International, Vol: 137, Pages: 420-432, ISSN: 0301-679X

The behaviour of n-alkanes confined and sheared between iron oxide surfaces has been studied using nonequilibrium molecular dynamics simulations. The molecular extension, orientation, film structure, flow, and friction have been investigated for a range of n-alkane chain lengths under conditions representative of the elastohydrodynamic lubrication regime. At high pressure, the molecules show strong layering and long-range order, suggesting solid-like films. Conversely, high shear rates result in less elongated, layered, and ordered molecules; indicating more liquid-like films. Although Couette flow is usually observed for short n-alkanes, the flow is often non-linear for long n-alkanes. The friction coefficient increases logarithmically with shear rate, but the slope decreases with increasing pressure such that it becomes insensitive to shear rate for long n-alkanes.

Journal article

Ewen J, Gao H, Mueser M, Dini Det al., 2019, Shear heating, flow, and friction of confined molecular fluids at high pressure, Physical Chemistry Chemical Physics, Vol: 21, Pages: 5813-5823, ISSN: 1463-9076

Understanding the molecular-scale behavior of fluids confined and sheared between solid surfaces is important for many applications, particularly tribology where this often governs the macroscopic frictional response. In this study, nonequilibrium molecular dynamics simulations are performed to investigate the effects of fluid and surface properties on the spatially resolved temperature and flow profiles, as well as friction. The severe pressure and shear rate conditions studied are representative of the elastohydrodynamic lubrication regime. In agreement with tribology experiments, flexible lubricant molecules give low friction, which increases linearly with logarithmic shear rate, while bulky traction fluids show higher friction, but a weaker shear rate dependence. Compared to lubricants, traction fluids show more significant shear heating and stronger shear localization. Models developed for macroscopic systems can be used to describe both the spatially resolved temperature profile shape and the mean film temperature rise. The thermal conductivity of the fluids increases with pressure and is significantly higher for lubricants compared to traction fluids, in agreement with experimental results. In a subset of simulations, the efficiency of the thermostat in one of the surfaces is reduced to represent surfaces with lower thermal conductivity. For these unsymmetrical systems, the flow and the temperature profiles become strongly asymmetric and some thermal slip can occur at the solid-fluid interface, despite the absence of velocity slip. The larger temperature rises and steeper velocity gradients in these cases lead to large reductions in friction, particularly at high pressure and shear rate.

Journal article

Ewen J, Heyes D, Dini D, 2018, Advances in nonequilibrium molecular dynamics simulations of lubricants and additives, Friction, Vol: 6, Pages: 349-386, ISSN: 2223-7704

Nonequilibrium molecular dynamics (NEMD) simulations have provided unique insights into the nanoscale behaviour of lubricants under shear. This review discusses the early history of NEMD and its progression from a tool to corroborate theories of the liquid state, to an instrument that can directly evaluate important fluid properties, towards a potential design tool in tribology. The key methodological advances which have allowed this evolution are also highlighted. This is followed by a summary of bulk and confined NEMD simulations of liquid lubricants and lubricant additives, as they have progressed from simple atomic fluids to ever more complex, realistic molecules. The future outlook of NEMD in tribology, including the inclusion of chemical reactivity for additives, and coupling to continuum methods for large systems, is also briefly discussed.

Journal article

Gattinoni C, Ewen JP, Dini D, 2018, Adsorption of Surfactants on alpha-Fe2O3(0001): A Density Functional Theory Study, JOURNAL OF PHYSICAL CHEMISTRY C, Vol: 122, Pages: 20817-20826, ISSN: 1932-7447

Journal article

Clark RH, Ewen JP, Heins RJ, Stevenson PAet al., 2018, Fuel composition, EP3337877A1


Clark RH, Ewen JP, Wardle RWM, Chinnusamy B, Stevenson PAet al., 2018, High power fuel compositions, EP3022278B1


Ewen JP, Kannam SK, Todd BD, Dini Det al., 2018, Slip of Alkanes Confined between Surfactant Monolayers Adsorbed on Solid Surfaces, Langmuir, Vol: 34, Pages: 3864-3873, ISSN: 0743-7463

The slip and friction behavior of n-hexadecane, confined between organic friction modifier surfactant films adsorbed on hematite surfaces, has been studied using nonequilibrium molecular dynamics simulations. The influence of the surfactant type and coverage, as well as the applied shear rate and pressure, has been investigated. A measurable slip length is only observed for surfactant films with a high surface coverage, which provide smooth interfaces between well-defined surfactant and hexadecane layers. Slip commences above a critical shear rate, beyond which the slip length first increases with increasing shear rate and then asymptotes toward a constant value. The maximum slip length increases significantly with increasing pressure. Systems and conditions which show a larger slip length typically give a lower friction coefficient. Generally, the friction coefficient increases linearly with logarithmic shear rate; however, it shows a much stronger shear rate dependency at low pressure than at high pressure. Relating slip and friction, slip only occurs above a critical shear stress, after which the slip length first increases linearly with increasing shear stress and then asymptotes. This behavior is well-described using previously proposed slip models. This study provides a more detailed understanding of the slip of alkanes on surfactant monolayers. It also suggests that high coverage surfactant films can significantly reduce friction by promoting slip, even when the surfaces are well-separated by a lubricant.

Journal article

Ewen JP, Kannam S, Todd B, Dini Det al., 2018, Slip of hexadecane on organic friction modifier monolayers, APS March Meeting 2018, Publisher: American Physical Society, ISSN: 0003-0503

Conference paper

Ewen J, Echeverri Restrepo S, 2017, LAMMPS_Builder

This software is suitable as a starting point for performing confined nonequilibrium molecular dynamics (NEMD) simulations of organic friction modifier (OFM) films adsorbed to iron surfaces, separated by a layer of n-alkane molecules:This software generates a LAMMPS datafile and basic input file containing:* Two a-Fe or a-Fe2O3 slabs with/without random nanoscale roughness* Two OFM monolayers above/below bottom/top slabs* A central region of n-alkanes


Ewen J, 2017, Molecular dynamics simulations of lubricants and additives

Thesis dissertation

Ewen JP, Gattinoni C, Zhang J, Heyes DM, Spikes HA, Dini Det al., 2017, On the effect of confined fluid molecular structure on nonequilibrium phase behaviour and friction, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol: 19, Pages: 17883-17894, ISSN: 1463-9076

Journal article

Ewen J, Gattinoni C, Spikes H, Morgan N, Dini Det al., 2017, Nonequilibrium molecular dynamics simulations of organic friction modifiers, 253rd National Meeting of the American-Chemical-Society (ACS) on Advanced Materials, Technologies, Systems, and Processes, Publisher: AMER CHEMICAL SOC, ISSN: 0065-7727

Conference paper

Ewen JP, Echeverri Restrepo S, Morgan N, Dini Det al., 2017, Nonequilibrium molecular dynamics simulations of stearic acid adsorbed on iron surfaces with nanoscale roughness, Tribology International, Vol: 107, Pages: 264-273, ISSN: 0301-679X

Nonequilibrium molecular dynamics (NEMD) simulations have been used to examine the structure and friction of stearic acid films adsorbed on iron surfaces with nanoscale roughness. The effect of pressure, stearic acid coverage, and level of surface roughness were investigated. The direct contact of asperities was prevented under all of the conditions simulated due to strong adsorption, which prevented squeeze-out. An increased coverage generally resulted in lower lateral (friction) forces due to reductions in both the friction coefficient and Derjaguin offset. Rougher surfaces led to more liquidlike, disordered films; however, the friction coefficient and Derjaguin offset were only slightly increased. This suggests that stearic acid films are almost as effective on contact surfaces with nanoscale roughness as those which are atomically-smooth.

Journal article

Ewen JP, Gattinoni C, Thakkar FM, Morgan N, Spikes HA, Dini Det al., 2016, Nonequilibrium Molecular Dynamics Investigation of the Reduction in Friction and Wear by Carbon Nanoparticles Between Iron Surfaces, Tribology Letters, Vol: 63, ISSN: 1023-8883

Journal article

Ewen JP, Gattinoni C, Thakkar FM, Morgan N, Spikes HA, Dini Det al., 2016, A Comparison of Classical Force-Fields for Molecular Dynamics Simulations of Lubricants, MATERIALS, Vol: 9, ISSN: 1996-1944

Journal article

Ewen JP, Gattinoni C, Morgan N, Spikes HA, Dini Det al., 2016, Nonequilibrium molecular dynamics simulations of organic friction modifiers adsorbed on iron oxide surfaces, Langmuir, Vol: 32, Pages: 4450-4463, ISSN: 0743-7463

For the successful development and application of lubricants, a full understanding of the nanoscale behavior of complex tribological systems is required, but this is difficult to obtain experimentally. In this study, we use nonequilibrium molecular dynamics (NEMD) simulations to examine the atomistic structure and friction properties of commercially relevant organic friction modifier (OFM) monolayers adsorbed on iron oxide surfaces and lubricated by a thin, separating layer of hexadecane. Specifically, acid, amide, and glyceride OFMs, with saturated and Z-unsaturated hydrocarbon tail groups, are simulated at various surface coverages and sliding velocities. At low and medium coverage, the OFMs form liquidlike and amorphous monolayers, respectively, which are significantly interdigitated with the hexadecane lubricant, resulting in relatively high friction coefficients. At high coverage, solidlike monolayers are formed for all of the OFMs, which, during sliding, results in slip planes between well-defined OFM and hexadecane layers, yielding a marked reduction in the friction coefficient. When present at equal surface coverage, OFMs with saturated and Z-unsaturated tail groups are found to yield similar structure and friction behavior. OFMs with glyceride head groups yield significantly lower friction coefficients than amide and particularly carboxylic acid head groups. For all of the OFMs and coverages simulated, the friction coefficient is found to increase linearly with the logarithm of sliding velocity; however, the gradient of this increase depends on the coverage. The structure and friction details obtained from these simulations agree well with experimental results and also shed light on the relative tribological performance of these OFMs through nanoscale structural variations. This has important implications in terms of the applicability of NEMD to aid the development of new formulations to control friction.

Journal article

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