Semi-Empirical Molecular Modeling of Ionic Liquid Tribology: Ionic Liquid–Aluminum Oxide Surface Interactions

The interactions between the selected ionic liquids (ILs) and aluminum oxide surfaces are modeled in this report using theoretical methods. A wide range of ILs and their interactions with an aluminum oxide surface are modeled using the PM5 semi-empirical method. The ILs modeled in this study contain imidazolium (C_{3, 4, 6, 8 or 10}mim) or ammonium cations including (C₆H₁₃)₃NH⁺, (C₈H₁₇)₃NH⁺, C₈H₁₇NH₃ ⁺, (C₂H₅)₃NH⁺, and (C₈H₁₇)NH₃ ⁺. The anions include Cl⁻, Br⁻, PF₆ ⁻, (CF₃SO₂)₂N⁻, and (C₂F₅SO₂)₂N⁻. The interactions of these ILs with an Al–O surface are modeled in a stepwise manner. The lowest energy forms of the individual ILs are determined, and these ILs are allowed to form a complex with the Al–O surface. The resulting reaction enthalpies of ionic liquid-surface complex formation are seen to correlate with the tribological properties of the ILs. The strongest correlations occur within those ILs containing similar cations.     

The effect of fluorination on the surface chemistry of alkyl ethers on Cu(111)

By using small fluorinated ethers as models for perfluoropolyalkylether (PFPAE) lubricants, we have been able to determine the effect of fluorination on the bonding of the alkyl ethers adsorbed on the Cu(111) surface. The desorption energies have been determined by using temperature programmed desorption (TPD). The model compounds studied were dioxolane , diethyl ether ((CH₃CH₂)₂O), dimethoxymethane ((CH₃O)₂CH₂), dimethyl ether ((CH₃)₂O) and their perfluorinated analogues. All of the molecules studied adsorb molecularly and reversibly on the Cu(111) surface exhibiting first-order desorption kinetics. Upon fluorination of the alkyl ethers, the adsorbate-metal bond was weakened by 14 to 8 kcal/mol. The intermolecular interaction parameters for the hydrogenated ethers indicated repulsive adsorbate-adsorbate interactions, while the fluorinated ethers have attractive adsorbate-adsorbate interactions.     

Ionic Liquids as Lubricants of Titanium–Steel Contact. Part 3. Ti6Al4V Lubricated with Imidazolium Ionic Liquids with Different Alkyl Chain Lengths

The tribological behaviour and surface interactions of Ti6Al4V sliding against AISI 52100 steel have been studied in the presence of three commercial methylimidazolium (mim) room-temperature ionic liquids (ILs) containing the same anion, bis(trifluoromethylsulfonyl)amide, [(CF₃SO₂)₂N] (Tf₂N), and cations with increasing alkyl chain length, 1-ethyl-3-methylimidazolium [C₂mim], 1-butyl-3-methylimidazolium [C₄mim] and 1-octyl-3-methylimidazolium [C₈mim]. Increasing alkyl chain length increases viscosity whilst reducing the onset temperature for thermal degradation in air, the surface tension and the molecular polarity of the ILs. At room temperature, the tribological performance of the three ILs has been compared with that of a mineral oil (MO). The results show the reduction of the running-in period for the ILs with respect to the MO. In contrast with previously described results for IL lubrication, wear rates for Ti6Al4V at room temperature increase as the alkyl chain length of the ILs increases. The maximum wear reduction, of a 39%, with respect to MO is obtained for the [C₂mim] cation, with only two carbon atoms on the lateral chain. This was the IL selected for the tests at 100 °C. At this temperature, the reduction of the mean friction coefficient with respect to the MO is higher than 50%, whilst the wear rate of Ti6Al4V is reduced by 78%. The friction-sliding distance records for the IL at 100 °C show sharp transitions, related to formation of wear debris and surface interactions between the Tf₂N anion and the aluminium present in the Ti6Al4V alloy. Surface tribolayers and wear debris have been studied by SEM–EDX observations and XPS analysis.     

高循环稳定性碳化钛/氧化石墨烯复合超级电容

二维材料碳化钛(Ti₃C₂T_x)因具有高导电性和大比表面积的特点,在作为超级电容电极材料时,可以实现较高的能量密度。然而,Ti₃C₂T_x在储能过程中会出现不可逆的氧化失活反应,而且它与基底间的结合力较差,这将导致碳化钛超级电容的循环稳定性欠佳,极大地阻碍了其作为电极材料的广泛应用。将Ti₃C₂T_x作为活性层与氧化石墨烯(GO)分层复合制作成超级电容电极,覆盖在Ti₃C₂T_x薄膜之上的GO层可以削弱氧化失活反应。同时,对电极的热处理可提升Ti₃C₂T_x对基底的附着力。这使得Ti₃C₂T_x/GO复合电极的充放电循环稳定性明显改善,在5 000次循环之后其容量仍高于初始容量。该设计可为制备高循环稳定性超...     

The Pressure–Viscosity Coefficient of Several Ionic Liquids

The choice of cation and anion in an ionic liquid (IL) as well as the design of ion side chains determine the fundamental properties of ILs, which permits creating tailor-made lubricants and lubricant additives. So, the study of the influence of molecular structure on thermophysical properties of ionic liquids is essential for their use in lubrication. Recent results from the literature, essentially based on ammonium, phosphonium, or imidazolium cations, are promising from the tribological point of view, but still new investigations should be performed, for example, in elastohydrodynamic lubrication (EHL), for which calculations of the universal pressure–viscosity coefficient, α _film , and central thickness are needed. In this work viscosity and density data from the literature on broad pressure and temperature ranges for the ILs [C₄C₁im]PF₆, [C₄C₁im]Tf₂ N, [C₄C₁im]BF₄, [C₈C₁im]PF₆, [C₈C₁im]BF₄, [C₆C₁im]PF₆, and [C₆C₁im]Tf₂ N are used to determine their α _film values over a wide temperature range. The American Gear Manufacturers Association relation of the central thickness with the pressure viscosity coefficient is used to estimate the film-generating capability of these lubricants. Furthermore, an overview of the literature data on tribological and physical properties of the ionic liquids is presented. Presented partially at the LUBMAT 08 Conference, San Sebastian, Spain, June 2–4, 2008.     

The interaction of short-chain model lubricants with the surfaces of hydrogenated amorphous carbon films

The adsorption of water and small model perfluorinated lubricants on hydrogenated amorphous carbon (aC-H) films of varying hydrogen content was investigated using thermal desorption spectroscopy (TDS). Hydrogen content of the carbon films was measured by Rutherford back scattering (RBS) and elastic recoil spectroscopy (ERS) and correlated to changes in surface free energies measured by contact angle analysis. Hydrogenated carbon films exhibiting the highest surface free energy provided a greater attractive interaction for the model lubricants. All model lubricant species studied - water (D₂O), perfluorodiethyl ether (CF₃CF₂OCF₂CF₃), perfluoropentane (CF₃(CF₂)₃CF₃), perfluorooctane (CF₃(CF₂)₆CF₃), 2,2,2-trifluoroethanol (CF₃CH₂OH), and 1,1,7-H-perfluoroheptanol (CF₂H(CF₂)₅CH₂OH)—reversibly adsorbed to the carbon surface with little chemical reaction. Increases in desorption energies with increasing chain length were observed among the adsorbates and are ascribed to increasing van der Waals interactions. Incorporation of alcoholic end groups provided an avenue of hydrogen bonding to the surface and produced an ~20 kJ/mol increase in desorption energy relative to a perfluorinated alkane of the same chain length. Ether linkages within the model lubricant provide little increase in desorption energy as fluorine substituents effectively screen the oxygen. Together these findings implicate a predominantly physisorbed state for perfluorinated lubricants on hydrogenated carbon surfaces.     

Essential experimental parameters for quantitative structure analysis using spherical aberration-corrected HAADF-STEM

The accuracy of quantitative analysis for Z-contrast images with a spherical aberration (C_s) corrected high-angle annular dark-field (HAADF) scanning transmission electron microscope (STEM) using SrTiO₃(0 0 1) was systematically investigated. Atomic column and background intensities were measured accurately from the experimental HAADF-STEM images obtained under exact experimental condition. We examined atomic intensity ratio dependence on experimental conditions such as defocus, convergent semi-angles, specimen thicknesses and digitalized STEM image acquisition system: brightness and contrast. In order to carry out quantitative analysis of C_s-corrected HAADF-STEM, it is essential to determine defocus, to measure specimen thickness and to fix setting of brightness, contrast and probe current. To confirm the validity and accuracy of the experimental results, we compared experimental and HAADF-STEM calculations based on the Bloch wave method.     

Benzotriazole as the additive for ionic liquid lubricant: one pathway towards actual application of ionic liquids

In this paper, we report on the first tribological evaluation of the room temperature ionic liquids (RTILs) compatible lubricant additive. Benzotriazole (BTA) was chosen for study in that it shows good miscibility with imidazole ionic liquids because of similar molecular structure. BTA can greatly improve the tribological behaviors of ionic liquids carrying hexafluorophosphate anions for Steel/Cu–Sn alloy sliding pair mainly because of the alleviation of corrosion. The worn surface of the bronze was investigated by X-ray photoelectron spectroscopy (XPS), which revealed complex tribochemical reactions during the sliding process. A protective film comprised of [Cu(–C₆H₅N₃)] and Cu₂O is formed. Strong interaction between benzotriazole and the surface of Cu alloy was proposed to account for the excellent anti-wear and anti-corrosion improvement capability.     

Impact of polymer structure and confinement on the kinetics of Zdol 4000 bonding to amorphous‐hydrogenated carbon

The bonding of molecularly‐thin (10 Å) Zdol 4000 films to amorphous, hydrogenated carbon (CH_x) was investigated as a function of the Zdol structure, i.e., the ratio of the perfluoromethylene oxide (C₁) to perfluoroethylene oxide (C₂) monomer units in the backbone. The influence of the C₁/C₂ ratio on the intrinsic mobility of the Zdol polymer was also investigated by computing the energetic barriers to internal rotation about the C–O and C–C bonds in model compounds by both ab initio and molecular mechanics methods. The calculations indicate that increasing the C₁/C₂ ratio increases the relative flexibility of the Zdol polymer. The kinetic results demonstrate that the rate at which submonolayer Zdol films bond to CH_x is non‐classical (time‐dependent) regardless of the Zdol chain stiffness. The Zdol bonding rate can best be described by a kinetic equation of the form, dB/dt=k(t)A, where the rate coefficient, k(t) can be expressed as a power function in time: k(t)= k_B t ^-h. The values of the initial bonding rate constant, k _B, and the functional form of the time dependence, t ^-h, are both strongly dependent on the Zdol backbone flexibility. The magnitude of the initial bonding rate constants generally increase with increasing Zdol chain mobility. A discontinuous change in both the magnitude of k _B and the functional form of the time dependence is, however, observed at 64°C when the C₁/C₂ ratio is increased from 0.97 to 1.08. The bonding rate coefficient scales as t ^-0.5 for the relatively rigid Zdol backbone structures with C₁/C₂ < 1, while a t ^-1.0 time‐dependent bonding rate is observed for the more flexible Zdol backbones with C₁/C₂ < 1. The initial rate constant, k _B, also changes abruptly near C₁/C₂ ≈ 1, with k _B of the flexible Zdol chains (samples with C₁/C₂) being approximately an order of magnitude greater than the more rigid chains (C₁/C₂ < 1). These results indicate that the physical state of the confined Zdol film can be either liquidlike or solidlike depending upon the molecular stiffness of the backbone employed. The t ^-0.5 time‐dependent bonding rate is shown to be consistent with a one‐dimensional, diffusion‐limited reaction from a solidlike Zdol structure, whereas the t ^-1.0 bonding rate results when bonding occurs from a liquidlike Zdol film structure. The temperature dependence of the Zdol 4000 bonding rate coefficient for the Zdol backbone characterized by C₁/C₂ = 0.97 (solidlike at T = 64°C) was found to undergo a transition from a t ^-0.5 time dependence for T < 150°C, to a t ^-1.0 time dependence at T > 180. This transition occurs over relatively narrow temperature range (150 < T < 180°C) and is attributed to a 2D melting of the confined Zdol film.     

The surface chemistry of alkyl and arylphosphate vapor phase lubricants on Fe foil

The surface chemistry of tributylphosphate (TBP) and tricresylphosphate (TCP) on a polycrystalline Fe surface was studied using temperature programmed reaction spectroscopy and Auger electron spectroscopy to illustrate some of the initial steps in the reaction mechanisms of alkyl and arylphosphate vapor phase lubricants. During heating, TBP [(C₄H₉O)₃P=O] adsorbed on the Fe surface decomposes via C–O bond scission to give butyl surface intermediates [C₄H₉–] that react via β-hydride elimination to desorb as 1-butene [CH₃CH₂CH=CH₂] and H₂ without appreciable carbon deposition onto the surface. The thermal decomposition of 1-iodobutane [I-C₄H₉] on Fe was observed to proceed via the same β-hydride elimination mechanism. In contrast to tributylphosphate, meta-tricresylphosphate (m-TCP) [(CH₃–C₆H₄O)₃P=O] decomposes on Fe via P–O bond scission to produce methylphenoxy intermediates [CH₃–C₆H₄O–]. During heating to 800 K, methylphenoxy intermediates either desorb as m-cresol [CH₃–C₆H₄–OH] via hydrogenation or decompose further to generate tolyl intermediates [CH₃–C₆H₄–]. Some of the tolyl intermediates desorb as toluene [CH₃–C₆H₅] via hydrogenation but the majority decompose resulting in H₂ and CO desorption and carbon deposition onto the Fe surface. The P–O bond scission mechanism of m-TCP was verified by showing that the temperature programmed reaction spectra of m-cresol yield products that are almost identical to those of m-TCP. These results provide insight into the origin of the differences in the performance of alkyl and arylphosphates as vapor phase lubricants. The alkylphosphates decompose via alkyl intermediates that readily undergo β-hydride elimination and desorb into the gas phase as olefins, thus removing carbon from the surface. In contrast, the arylphosphates generate aryloxy intermediates by P–O bond scission and aryl intermediates by further C–O bond scission. Neither of these intermediates can undergo β-hydride elimination and thus they decompose to deposit carbon onto the Fe surface. The higher efficiency for carbon deposition may be the primary reason for the superior performance of the arylphosphates over alkylphosphates as vapor phase lubricants.     

Experimental investigation and optimization of EDM process parameters for machining of aluminum boron carbide (Al–B4C) composite

This study investigates the effect of electric discharge machining (EDM) process parameters [current, pulse-on time (T_on), pulse-off time (T_off) and electrode material] on material removal rate (MRR), electrode wear rate (EWR) and surface roughness (SR) during machining of aluminum boron carbide (Al–B₄C) composite. This article also summarizes a brief literature review related to aluminum metal matrix composites (Al-MMCs) based on different process and response parameters, work and tool material along with their sizes, dielectric fluid and different optimization techniques used. The MMC used in the present work is stir casted using 5% (wt) B₄C particles of 50 micron size in Al 6061 metal matrix. Taguchi technique is used for the design of experiments (L₉-orthogonal array), while the experimental results are analyzed using analysis of variance (ANOVA). Response table for average value of MRR, EWR and SR shows that current is the most significant factor for MRR and SR, while electrode material is most important for EWR. ANOVA also confirms similar results. It is also observed that the optimum level of process parameters for maximum MRR is A₃B₁C₃D₃, for minimum EWR is A₁B₂C₃D₁, and for SR is A₁B₃C₃D₃.     

Comparison of Antiwear Additive Response Among Several Base Oils of Different Polarities

The antiwear performance of tricresyl phosphate dissolved in 11 kinds of base oils of different polarities has been studied. A mineral oil (MO) and an alkylnaphthalene (AN) were used as non-or low-polarity base oils. Five polyol esters (POEs), i.e., three trimethylolpropane esters and two pentaerythritol esters, and four polyalkylene glycols (PAGs) were used as the high polarity base oils. A four-ball friction apparatus was used to determine the anti-wear performance, using commercially available bearing steel balls as test specimens. All the TCP-formulated base oils showed optimum concentration characteristics for minimizing wear. It is shown that the order of the optimum concentration for POEs and PAGs can be reasonably explained by the interaction between additive and base oils, by using their solubility parameters and molecular sizes. These oils' dielectric constants showed little correlation with optimum concentrations. The dielectric constant showed large effects on such non- or low-polarity oils as MO and AN. A good correlation of the optimum concentration for all the base oils was obtained when it was arranged as a function of (SP_base/SP_TCP)^14.2 (MW_base/MW_TCP)^?2.78 (ε)^18.6.     

Liquid-liquid direct contact heat exchanger for solar application

In most direct contact liquid-liquid heat exchangers, oil or hydrocarbon with a density less than water is normally used as dispersed working fluid. The main difficulty that arises with this arrangement lies in the control of the interface at the top of the column. When it is closely connected with a solar collector which uses water as its working fluid, the main difficulties arise from the fact that the water can be frozen during winter time. In order to solve these problems and to demonstrate the technical feasibility of a direct contact liquid-liquid heat exchanger, liquids heavier than water with low freezing temperature has been utilized as dispersed phase liquids in a small laboratory scale model made out of pyrex glass. In the present investigation, dimethyl phthalate (C₆H₄(COOCH₃)₂) and diethyl phthalate (C₆H₄(CO₂C₂H₅)₂) are utilized as heavy dispersed phase working fluids. The results of the present investigation support the technical feasibility in the utilization of heavier dispersed working liquid in the spray column liquid-liquid heat exchanger for a solar system. The overall average temperature difference along the column is found to be almost half of the intial temperature difference between the dispersed and the continuous phase. Despite the fact that the two phthalates tested in the experiment differ significantly in some of their physical properties, the volumetric heat transfer coefficients in terms of dispersed fluid superficial velocities were found to be similar for both phthalates tests.     

molecular spectroscopic studies of ZDDP—PIBS interactions

The effect of the nature and alkyl chain length of zinc dialkyldithiophosphate (ZDDP) (R = C₄ to C₈) on its interactions with polyisobutenyl succinimide (PIBS) has been investigated using ³¹P-NMR and infrared spectroscopy. ³¹P-NMR spectra of ZDDP in the presence of PIBS showed both broad (35–850 Hz) and sharp (50–100 Hz) resonance signals due to different modes of interaction, mainly cluster formation and specific complexation, respectively. Single-ended mono-PIBS exhibit stronger interactions compared to the double-ended bis-PIBS. The proportion of sharp signals due to specific complexes in ³¹P-NMR spectra of ZDDP—PIBS blends are in the order: C₈ > C₅ > C₄+C₈ > C₆ = aryl ZDDP. The effect of PIBS concentration on the strength of complexes has also been studied.     

Ionic liquids as lubricants of polystyrene and polyamide 6-steel contacts. Preparation and properties of new polymer-ionic liquid dispersions

Room-temperature ionic liquids (ILs) have been used as external lubricants in polystyrene (PS) and polyamide 6 (PA6)-steel contacts and as internal lubricants in new polymer-IL dispersions. 1−C _n H_2n+1−3−CH₃-imidazolium X⁻ [X=BF₄; n=2 (IL1), 6 (IL2), 8 (IL3). X=PF₆; n=6 (IL4). X=CF₃SO₃; n=2 (IL5). X=(4−CH₃C₆H₄SO₃); n=2 (IL6)] ionic liquids give low friction and extremely mild wear in PS/AISI 316L stainless steel contacts, independently of IL composition. For AISI 52100 steel pins a tribocorrosion reaction produces FeF₂ and increases friction. PS+IL1 (1; 1.35; 3 wt.% IL1) dispersions show lower dry friction and wear against AISI 52100 as IL1 proportion increases, but the lowest friction, with a one order of magnitude reduction with respect to PS, is reached for PS+1%IL1 once the skin layer has been worn out. Increasing IL1 content to 10 wt.% produces an heterogeneous material with non-uniform IL distribution. IL4 reduces friction and wear in PA6+3%IL4 dispersions against AISI 316L, although the lowest values are obtained with IL4 as external lubricant. The cryofracture surfaces of the polymers have been examined and the thermal stability of the polymers in the presence of ILs has been determined.     

Extended energy-loss fine structure spectroscopy of structural modifications in Nd2CuO4−δ at the oxygen K edge

The discovery of the superconducting electron-doped compound Nd₁₈₅Ce₀₁₅CuO_4?δ has stimulated great interest in its micro- and crystal structure, since the superconducting properties depend on parameters such as nonstoichiometry, phase composition, heat treatment and microstructure. The work presented herein is focused on the determination of the oxygen environment in the undoped parent compound Nd₂CuO₄ and in the structural modification Nd₂CuO₃₅ The analysis of the oxygen K (O 1s) edge extended electron energy-loss fine structure (EXELFS) of the tetragonal parent compound Nd₂CuO₄ and of the orthorhombic modification Nd₂CuO₃₅ is reported by using electron energy-loss spectroscopy in combination with transmission electron microscopy. Nd₂CuO₃₅ is produced by in situ heating and reduction of Nd₂CuO₄ in the transmission electron microscope. The EXELFS of the O 1s electron energy-loss edges is analysed with the classical extended X-ray absorption fine structure (EXAFS) treatment and compared with ab initio multiple scattering EXAFS calculations for both structural modifications. Highly accurate information on the local atomic environment of the oxygen atoms in Nd₂CuO₃₅ is obtained from EXELFS analysis using Nd₂CuO₄ as a standard. The results are in accordance with the structural data gained from X-ray diffraction analysis. This applies especially to the more complicated structure of Nd₂CuO₃₅ determined recently.     

Abrasive Wear Performance of Cr3C2-25%NiCr Coatings by Plasma Spray and CDS Detonation Spray

This work investigates the abrasive wear performance, of thermally sprayed Cr₃C₂-25%NiCr coatings try APS with Ar/H₂, APS with Ar/He and CDS detonation spray against AL₂O₃ and Si0₂-dominaled abrasive papers using a pin-on-disk abrasive tester. The experimental results indicate that the wear resistance of these coatings increases in the order of Cr₃C₂25%NiCr (APS-ArH₂), Cr₃C₂-25%NiCr (APS-Ar/He) and Cr₃C₂-25%NiCr (CDS). The SEM analyses of worn surfaces indicate that the wear mechanisms mainly include abrasion and strain fatigue. Measurements of indentation damage show that the fracture toughness of the three coatings increases just in the same order as wear resistance.     

The effect of gasses on the viscosity of dimethyl ether

Dimethyl ether (DME) has been recognised as a clean substitute for diesel oil as it does not form soot during combustion. DME has a vapour pressure of 6 bar at 25 °C; so pressurisation is necessary to keep DME liquid at ambient temperature. Inert gases are good candidates as pressurising media, but their effect on DME viscosity is unknown.Argon (Ar), nitrogen (N₂), carbon dioxide (CO₂), hydrogen (H₂) and propane (C₃H₈) have been investigated at pressure levels of 12–15 bar. A Cannon-Manning semi-micro capillary glass viscometer, size 25, enclosed in a cylindrical pressure container, of glass, submerged completely in a constant temperature bath, has been used. A distinct reduction of efflux times was found only for the gas, CO₂. The reduction in efflux time was about 9%.The kinematic viscosity of pure DME was determined to be: 0.188±0.001 cSt, 25 °C. A previously reported viscosity of pure DME has been corrected for the surface tension effect. Viscosity determination was initially based on a direct comparison of efflux times of DME with that of distilled water. The calculation gave a revised viscosity of 0.186±0.002 cSt, 25 °C, consistent with the above experimental result.     

Tribological behaviour of two imidazolium ionic liquids as lubricant additives for steel/steel contacts

In this paper two room-temperature ionic liquids (ILs), 1-hexyl-3-methylimidazolium tetrafluroborate [HMIM][BF₄] and 1-hexyl-3-methylimidazolium hexafluorophosphate [HMIM][PF₆], have been studied as 1%wt. additives of a mineral hydrocracking oil for steel–steel contacts. Rheological properties of the mixtures and base oil were determined over shear rates and temperatures ranging 1–1000 s^?1 and 40–100 °C, respectively. Friction and wear testing was made using a block-on-ring tribometer set for pure sliding contact and XPS was used to analyze wear surfaces. [HMIM][PF₆] and [HMIM][BF₄] increased the viscosity of the base oil and decreased friction and wear. Friction and wear reduction are related to reactivity of the anion of the ionic liquids with surfaces forming FeF₃, B₂O₃, and species such as P₂O₅ or PO₄^3?.     

The elusive ettringite under the high‐vacuum SEM – a reflection based on natural samples,the use of Monte Carlo modelling of EDS analyses and an extension to the ettringite group minerals

Ettringite, Ca₆Al₂(SO₄)₃(OH)₁₂.26H₂O, or C₆A₃H₃₂ as it is known in cement chemistry notation, is a major phase of interest in cement science as an hydration product and in polluted soil treatment since its structure can accommodate with many hazardous cations. Beyond those anthropogenic features, ettringite is first of all a naturally occurring mineral (although rare). An example of its behaviour under the scanning electron microscope and during energy dispersive spectroscopy (EDS) qualitative analysis is presented, based on the study of natural ettringite crystals from the N'Chwaning mine in South Africa. Monte Carlo modelling of the electron‐matter interaction zone at various voltages is presented and confronted with actual, observed beam damage on crystals, which burst at the analysis spot. Finally, theoretical energy dispersive spectroscopy spectra for all the ettringite group minerals have been computed as well as Monte Carlo modelling of the electron‐matter interaction zone. The knowledge of the estimation of the size of this zone may thus be helpful for the understanding of energy dispersive spectroscopy analysis in cement pastes or ettringite‐remediated soils.