Fe Substrate Research Articles

Electrical and Magnetic Properties of Rough Alloyed Interface of Fe/Co.

We investigated the electronic structure of rough interfaces in random Co/Fe  alloys, where cobalt (Co) was deposited on an iron (Fe) substrate with varying composition ratios. To model the rough surface, we utilized a coupled continuum equation as described by Huda. The electronic properties, specifically the density of states of these random alloys, were calculated using the augmented space recursion method in conjunction with the Linear Muffin-tin Orbital (LMTO) Method. Furthermore, we analyzed the magnetic and electronic properties derived from the calculated density of states.

Synergistic and antagonistic interaction between ZDDP and TiO2 nanoparticles under boundary lubrication

Lubricants are complex mixtures of additives that serve multiple purposes, and these additives must work synergistically at best and at worst, not interfere with each other. In previous research, nanoparticles of TiO2 have demonstrated excellent tribological outcomes when used singularly as an additive in lubricants. In this study, we have shown that when nanoparticles of TiO2 and ZDDP are used together they act antagonistically by resulting in very high wear rates wherein nanoparticles of TiO2 remove the protective tribofilms from ZDDP as they form on the surface. To further investigate this behavior, we used these additives in alternating sequential order and introduced them at different time points (15 & 30 min) during the one-hour testing. Very synergistic interaction is seen when TiO2 is used first followed by ZDDP wherein the TiO2 reacts with the Fe substrate to form FeTiO3. This layer then serves as a superior surface for Zn-polyphosphates and Ti-phospate tribofilms formed due to the decomposition of ZDDP under tribological conditions. On the other hand, when use of ZDDP is followed by TiO2 we see outcomes that favor the shorter duration of use of ZDDP, however, results are not as effective as former case where TiO2 is followed by ZDDP. The addition of TiO2 earlier in the tribological process assists in the development of more robust complex polyphosphate tribofilms leading to much desirable tribological properties.

Monolithic top emitting room temperature THz DFG QCL with index grating for wavelength selection

We present a high performance top emitting room temperature monolithic terahertz (THz) quantum cascade laser based on difference frequency generation (DFG) and a buried modulated distributed feedback grating. Using a semi-insulating InP:Fe substrate combined with an index-coupled grating could minimize the internal losses for the THz mode. The laser consists of two separate transversely superimposed gratings. The first grating provides selective feedback for the mid-infrared pump modes and is realized in an index-coupled DFG grating designed for single-mode operation for two distinct MIR wavelengths. The second metallic grating for THz extraction is carefully aligned to the spatial distribution of the MIR modes. The resulting device lases pulses up to 150 °C in the single mode. The maximum THz output power at RT is 100 μW measured at 3.37 THz. A THz wavelength tuning of around 0.065 nm/K was achieved through thermal tuning of the MIR pump lasers.

Friction Mechanism of Sulfur-Containing Lubricant Additives Confined between Fe(100) Substrates.

Sulfur-containing lubricant additives can chemically react with metal surfaces under extreme conditions, such as high temperature and high pressure, forming protective films on the surfaces. However, the formation mechanisms and the friction-reducing and antiwear properties of these films remain unclear. In this study, we investigated the friction process of sulfur-containing additives confined between two iron surfaces using reactive molecular dynamics simulations. Our research revealed that in systems with a higher S/C ratio, an iron sulfide layer formed on the iron surfaces with Fe-S-Fe bridging bonds at the interface, resulting in relatively smaller friction and wear even under higher loads. However, in systems with lower S/C ratios, the presence of numerous interfacial Fe-Cn-Fe bridging bonds, caused by the hydrocarbon radicals released from the additives, led to the formation of thick amorphous shearing bands at the interface between the two substrates. In this case, the distributed sulfur atoms also exhibited some effect in reducing the shear resistance of the amorphous shearing bands due to the weak strength of S-Fe bonds compared to the strength of C-Fe bonds. These atomic-level insights help understand the antiwear characteristics of sulfur-containing lubricant additives confined between iron substrates.

Assessment of Warionia saharea Essential Oil as a Green Corrosion Inhibitor for Mild Steel in HCl: Experimental and Computational Studies

The objective of this research work is the study of the inhibitory effect of Warionia saharea essential oil (WSEO) on the corrosion of mild steel (MS) in molar HCl solution, employing both experimental and theoretical methods. This inhibitory effect (IE) has been evaluated by using a combination of weight loss measurements (LW) and various electrochemical methods, such as open circuit potential (OCP), potentiodynamic polarization (PDP) and electrochemical impedance spectroscopy (EIS) experiments. The LW results indicated that IE increased with inhibitor concentration, reaching 83.34% at 3.00 g/L. The PDP analysis suggested that WSEO functions as a mixed inhibitor, while in the EIS results the Rct values increased with inhibitor concentration to reach 165.8 Ω cm2 at 2.00 g/L, suggesting a defensive film formation by WSEO molecules over the metallic surface. The thermodynamic study demonstrated that the WSEO molecules adsorption on the MS surface followed a Langmuir isotherm, involving mixed physical and chemical (physicochemical) adsorption on the MS surface. Theoretical methods, including density functional theory (DFT) and molecular dynamics (MD) simulations, were employed to elucidate the inhibition mechanisms of the three main components of WSEO. The quantum chemical analysis, using density functional theory (DFT) and molecular dynamics (MD) simulations, showed a low ΔEgap value of 6.30 eV and a low adsorption energy (Eads) value on an Fe (110) substrate of −258 Kcal/mol for (E)-Nerolidol, indicating the significant contribution of this molecule to the overall corrosion inhibition effect of WSEO. The scanning electron microscope (SEM) analysis verified the presence of a protective film formed by the inhibitor on the MS surface. This study highlights the potential of WSEO as a sustainable and green corrosion inhibitor in acidic environments.

Fe/polymer joining via Fe/TiB2 composite structures via in-situ laser-induced reaction of Fe-Ti-B system: Effect of powder composition

Achieving strong direct joining between steel and polymers through mechanical interlocking is crucial for developing multi-material structures, particularly in the automotive and aerospace industries. This study synthesized micro-scale structures on a pure Fe substrate (simulating interstitial-free (IF) steel) for mechanical interlocking with thermoplastic parts. Numerous submillimeter-scale Fe/TiB2 composite particles were in-situ synthesized by laser scanning on the Fe-Ti-B powder mixture and well-bonded with the Fe substrate. The effects of powder composition (TiB2 volume fraction) on the morphology, microstructure, and joint strength with PA6 were investigated. A TiB2 volume fraction over 60 % was essential for the formation of the composite particles promoted by a TiB2 skeletal structure. Higher TiB2 volume fractions increased the area fraction of the composite particles and decreased the bonding ratio (adhesive) of the particles with the substrate due to poor adhesiveness at the edge of the laser-scanning line. A wider high-temperature region was generated at a higher TiB2 volume fraction, suggesting that the reaction heat to form TiB2 assisted the bonding of the particles with the substrate at the edge of the laser scanning line. The Fe/PA6 joint strength increased to approximately 30 MPa with increasing the TiB2 volume fraction to 100 % and showed a linear correlation with the product of particle area fraction and bonding ratio. A higher TiB2 volume fraction was preferable for enhancing the joint strength via the micro-scale structures synthesized by laser scanning on the Fe-Ti-B powder mixture. A combination of the micro-structuring process using a high fraction of TiB2 with advanced joining technologies will contribute to manufacturing high-strength Fe/polymer hybrid parts.

Probing the Atomic Erosion Wear Characteristics of TiC-Coated Fe in Oil and Gas Drilling Environments.

The titanium carbide (TiC) coating is considered one of the key coating materials to resist erosion wear in oil and gas drilling environments due to its excellent impact and wear resistance. Based on molecular dynamics, the erosion wear resistance of TiC coatings and the pure Fe system in the simulation of nanoindentation, scratch, and particle impact was studied at the microscale. The results indicate that TiC coatings can effectively enhance the load-bearing capacity of the Fe substrate within the critical load range and exhibit low friction characteristics and erosion resistance. However, the protection is lost after the TiC coating cracks, leading to an increase in the tangential force. In addition, when TiC coatings and pure Fe systems exhibit typical erosion characteristics of brittle materials, the TiC coating will significantly reduce the erosion wear of the substrate.

Crystallographic and electrochemical corrosion resistance analyses of cataphoretically co-deposited spinel Co>0.5Mn0.1-0.3O0.1-0.4@rGO composites over α-Fe(110) as current collector for supercapatteries

Binder free spinel Co>0.5Mn0.1-0.3O0.1-0.4@rGO composite electrode films were fabricated via galvanostatic electrochemical deposition technique over α-Fe(110) as current collector for hybrid supercapattery. Self-designed, n-MOSFET embedded ATMega328P microcontroller assisted modules were deployed to record the chronopotentiometric as well as galvanostatic charging-discharging analysis for specific capacitance (Cs) measurements. Partial, exchange as well as limiting current densities(iL) and cathodic current efficiency were estimated. Electrochemical signature was analyzed from cyclic voltammetry data. Morphology and chemical nature of the composites were scrutinized with scanning electron microscopy, X-ray photoelectron, FT-IR and Raman spectra. Indigenously designed computer simulation programs coded in Python were used to optimize the deposition parameters and to analyze the crystalline structure from XRD data. The unit cell length for the FCC crystal with an octahedral geometry was ∼ 4.28 Å. An in-depth analysis of potentiodynamic polarization as well as electrochemical impedance spectral data were carried out to scrutinize the corrosion resistance and capacitance characteristics of the composites in KOH. From the Tafel constants, Ecorr, Icorr, Ru, RCT and ZW data, it was accentuated that rGO incorporated composite films offer enhanced corrosion protection for Fe(110) substrates than their individual counterparts along with augmented specific capacitance. Estimated Cs was about 1166 F.g−1 at a scan-rate of 10 mV.s−1. Impact of time-constant (τ) and current density over Cs was analyzed via GCD technique and was about 1458.73 F.g−1 at 2 τ and at 0.5 A.g−1. And the corresponding specific energy and power density were about 183.23 W.h.kg−1 and 237.75 W.kg−1 respectively. These composite electrode films impregnated with rGO not only improved the specific capacitance but also imparts the sacrificial corrosion resistance over the α-Fe(110) as current collector in presence of OH−as electrolyte and can serve as a sustainable electrode material for supercapatteries.

Borate configuration and surface pre-functionalization effects on the boronizing behavior and corrosion inhibition

Surface boronizing treatment, which forms lattice defects between the boronized layer and the metal substrate, is an effective anti-corrosion strategy. We explored the bonding mode between boron-oxygen ligands and Fe substrate. [BO3] is bonded to Fe with Fe-B bonds, while [BO4] tends to form Fe-O bonds. The larger coordination number of B and O is beneficial to resist Cl- attack. Furthermore, carbon steels were amino-functionalized through a silanol condensation reaction. The electronic localization shifted toward Fe, which was conducive to the formation of hydrogen bonds between amidogen and boron-oxygen complex anions, which increased the boronizing efficiency by tenfold.

Amorphous Fe substrate enhances nitrogen and phosphorus removal in sulfur autotrophic process

The autotrophic denitrification of coupled sulfur and natural iron ore can remove nitrogen and phosphorus from wastewater with low C/N ratios. However, the low solubility of crystalline Fe limits its bioavailability and P absorption capacity. This study investigated the effects of amorphous Fe in drinking water treatment residue (DWTR) and crystalline Fe in red mud (RM) on nitrogen and phosphorus removal during sulfur autotrophic processes. Two types of S-Fe cross-linked filler particles with three-dimensional mesh structures were obtained by combining sulfur with the DWTR/RM using the hydrogel encapsulation method. Two fixed-bed reactors, sulfur-DWTR autotrophic denitrification (SDAD) and sulfur-RM autotrophic denitrification (SRAD), were constructed and stably operated for 236 d Under a 5–8-h hydraulic retention time, the average NO3−–N, TN, and phosphate removal rates of SDAD and SRAD were 99.04 %, 96.29 %, 94.03 % (SDAD) and 97.33 %, 69.97 %, 82.26 % (SRAD), respectively. It is important to note that fermentative iron-reducing bacteria, specifically Clostridium_sensu_stricto_1, were present in SDAD at an abundance of 58.17 %, but were absent from SRAD. The presence of these bacteria facilitated the reduction of Fe (III) to Fe (II), which led to the complete denitrification of the S-Fe (II) co-electron donor to produce Fe (III), completing the iron cycle in the system. This study proposes an enhancement method for sulfur autotrophic denitrification using an amorphous Fe substrate, providing a new option for the efficient treatment of low-C/N wastewater.

Preparation of Ordered Fe3O4 Nanohoneycombs and Their Application in Capacitors

Fe substrates with a depression pattern were anodized to obtain Fe oxide films with a nanohoneycomb structure and orderly arranged cylindrical pores of uniform size. Crystalline Fe oxide films could be obtained by the heat treatment of amorphous samples obtained by the anodization of Fe substrates, but the atmosphere during heat treatment had a significant effect on the surface structure and crystallinity of the resulting samples. The heat treatment of the anodized samples in air produced a crystalline Fe oxide film consisting of Fe2O3 and Fe3O4, but the nanohoneycomb structure could not be maintained above 400 °C because the Fe substrate was oxidized during the heat treatment, and its surface structure changed significantly. On the other hand, the heat treatment of the anodized samples in N2 atmosphere yielded Fe3O4 nanohoneycombs, which retained their regular honeycomb structure after heat treatment. The evaluation of the capacitor properties of the heat-treated samples showed that the properties differed markedly owing to the effects of the surface structure and crystallinity, with the sample heat-treated at 400 °C in N2 atmosphere with the largest specific capacitance. The Fe3O4 nanohoneycombs obtained in this study are expected to be useful as electrodes for high-capacity capacitors.

Ammonia-assisted Ni particle preferential deposition in Ni-Fe pyrophosphates on iron foam to improve the catalytic performance for overall water splitting

Designing efficient and cost-effective electrocatalysts for overall water splitting remains a major challenge in hydrogen production. Herein, ammonia was introduced to pyrophosphate chelating solution assisted Ni particles preferential plating on porous Fe substrate to form coral-like Ni/NiFe-Pyro electrode. The pyrophosphate with multiple complex sites can couple with nickel and iron ions to form an integrated network structure, which also consists of metallic nickel due to the introduction of ammonia. The large network structure in Ni/NiFe-Pyro significantly enhances the synergistic effect between nickel and iron and then improves the electrocatalytic performance. As a result, the coral-like Ni/NiFe-Pyro@IF exhibits good electrocatalytic activity and stability for oxygen evolution reaction (OER) and hydrogen evolution reaction (HER). The electrolyzer assembled with Ni/NiFe-Pyro@IF as cathode and anode just needs a low water-splitting voltage of 1.54 V to obtain the current density of 10 mA cm−2. Meanwhile, the stability test of Ni/NiFe-Pyro@IF is performed at the current densities ranging from 10 to 400 mA cm−2 for 50 h without any significant decay, indicating robust catalytic stability for overall water splitting. This strategy for synthesizing metal/metal pyrophosphate composites may provide a new avenue for future studies of efficient bifunctional electrocatalysts.

3D Multimodal, omnidirectional router of aqueous microdroplets based on the synergy of photovoltaic and triboelectric effects

In this paper, we present a 3D multimodal router for aqueous microdroplets, addressing the ongoing challenge of 3D transportation of microdroplets in free space. Our strategy combines the photovoltaic effect of a LiNbO3:Fe substrate with the triboelectric effect of a superhydrophobic coating. We demonstrate that by positively charging the aqueous microdroplets through the contact-electrification process while they roll or elongate on the superhydrophobic surface, we can achieve their controlled and electrostatically ballistic ejection for free-space transportation. Leveraging the superfast and repetitive laser-scanning capabilities of a laser marking system, we develop various 2D/3D routing modes that utilize repulsive or attractive electrostatic forces to deflect or trap the microdroplets in parallel or cascading configurations. We propose a 3D routing mode suitable for photosensitive microdroplets, employing asynchronous illumination with an appropriate ON/OFF duty ratio. We also enable the 3D omnidirectional routing of initially motionless and traveling microdroplets using toroidal and linear laser-scanning, respectively, thus facilitating the transportation of sequential microdroplets in overpass configurations. Our proposed technique opens up new possibilities for free-space microfluidics, enabling the complex delivery of biochemical substance.

A Critical Review of Methodologies for Evaluating Iron Fertilizers Based on Iron Reduction and Uptake by Strategy I Plants

Under iron (Fe)-limited conditions, plants have developed strategies for acquiring this essential micronutrient. Several Fe sources have been studied as potential fertilizers, with Fe synthetic chelates being the most used to prevent and correct Fe chlorosis in crops. The determination of the activity of the Fe chelate reductase (FCR) enzyme has long been described in the literature to understand the efficiency of Strategy I plants in acquiring Fe from fertilizers under deficient conditions. Other experiments have focused on the translocation of Fe to the plant to define the effectiveness of Fe fertilizers. Yet, both assays are relevant in knowing the capacity of a novel Fe source and other compounds alleviating Fe chlorosis in Strategy I plants. This work reviews the methodologies that are used in FCR assays to evaluate novel Fe fertilizers, including the factors modulating the results obtained for FCR assay activity, such as the Fe substrate, the Fe level during the growing period and during the FCR assay, the pH, the choice of an in vivo or in vitro method, and the plant species. A discussion of the benefits of the concurrence of FCR and Fe uptake assays is then presented alongside a proposed methodology for assessing the effectiveness of Fe fertilizers, emphasizing the importance of understanding chemical and physiological plant interactions. This methodology unifies key factors that modify FCR activity and combines these with the use of the 57Fe tracer to enhance our comprehension of the efficacy of Fe-based fertilizers’ effectiveness in alleviating Fe chlorosis. This comprehensive approach not only contributes to the fundamental understanding of Fe-deficient Strategy I plants but also establishes a robust method for determining the efficiency of novel sources for correcting Fe deficiency in plants.

Wetting and spreading of AgCuTi on Fe substrate at high temperatures: A molecular dynamics study

In this study, the wetting and spreading behavior of AgCuTi ternary alloys on Fe substrate was investigate using a molecular dynamics (MD) modeling method. Modeling indicates that precursor films consisted of single-layer atoms are formed and that the wetting and spreading morphologies of the molten droplets on various crystal surfaces are distinct. Diffusive processes play a key role in the formation of the precursor film, and the droplet spreading morphology is correlated critically with the atomic arrangement of the substrate. The droplet spreading process can be divided into two stages of rapid and slow spreading, and there is an obvious interdiffusion phenomenon close to the solid-liquid contact line. The rate at which droplets spread quickens as the temperature rises. Furthermore, the spreading and diffusion capacities of various elements vary, and these properties are closely related to their chemical reactivity.

Improving the corrosion resistance of Inconel 52M laser-cladded steel

Inconel 52M (In52M) laser-cladded steel was analyzed to study the effect of process parameters on the wire deposition mode and the melt pool geometry, which was shown to have a significant effect on the microstructural morphology and the resulting corrosion resistance of the clad. The processing parameters controlled the size and fluid flow in the molten clad pool during clad deposition. The results showed that by decreasing the size of the melt pool during cladding, the growth of coarse Al- and Ti-oxides could be substantially restricted. The presence of these coarse oxides was identified as one of the main causes of poor corrosion resistance in In52M cladded steel. The results showed that by limiting the formation and growth of these oxides, the corrosion resistance of the clads could be drastically improved. The results also showed that the corrosion resistance of In52M clads was not significantly affected by the rate of dilution of the Fe substrate into the clad, which is generally thought to be the most significant factor affecting corrosion performance. This study definitively showed that the corrosion resistance of In52M cladded steel can be considerably improved by adjusting the processing parameters to ensure a relatively small melt pool size during clad deposition, which limits the formation of harmful coarse oxides close to the outer surface of the clad, regardless of the rate of dilution.

Effect of ultrasonic vibrations on wetting of Fe, FeSn2/Fe and Quartz in Sn

The wettability of pure Sn on Fe, FeSn2/Fe and Quartz substrate was investigated when performed the wetting balance method at 573 K using assistive ultrasonic vibrations. For revealing the mechanism of accelerated wetting by ultrasonic vibrations, the wettability of the Fe/Sn and Quartz/Sn system were investigated. Further, the SEM micrographs after the wetting were imaged. The internal ultrasonic pressure distribution in the pure Sn was calculated utilizing the COMSOL finite element software. The results showed the wettability of the Fe/Sn and Quartz/Sn were greatly accelerated under ultrasonic vibrations. The wetting force of the Fe/Sn increased nonlinearly with ultrasonic power. However, the wetting force of the Quartz/Sn increased linearly with the ultrasonic power, but the value of the wetting force was minus. At the Fe/Sn system, by the interfacial reaction caused the driving force required for the wetting of the Fe/Sn system dramas a dominant factor. The surface oxidation film of the base metal and molten solder were removed by ultrasonic vibration; hence, ultrasonic vibration furthered the interdiffusion of S/L interface atoms and accelerated the interfacial reaction, resulting in the wetting driving force of the pure Sn enlarged.

Electrochemical and computational investigations of the Thysanolaena latifolia leaves extract: An eco-benign solution for the corrosion mitigation of mild steel

The development of eco-benign corrosion inhibitors is gaining increased attention due to the non-biodegradability and toxic effects of conventional inhibitors. In this study, the anti-corrosive efficacy of Thysanolaena latifolia leaves extract (TLLE) has been evaluated on mild steel in an acidic solution (0.5 M HCl) by employing various approaches including gravimetric assessment, electrochemical measurements, scanning electron microscopy and energy dispersive X-ray spectroscopy. The outcomes demonstrated that with the increased concentration of TLLE from 50 ppm to 1000 ppm, the inhibition efficiency (IE%) elevated up to 93.90 % and the corrosion rate decreased significantly from 2.513 mm/yr to 0.203 mm/yr at 298 K. Moreover, it was revealed that at a higher concentration (1000 ppm), the Rp values increased from 30.784 Ω to 157.83 Ω with an Rct in value of 159.627 Ω cm2 suggesting the defensive film formation by TLLE molecules over the metallic surface. The quantum chemical analytics further underpinned the empirical findings, showing a high ΔE(eV) value of 0.239 and interaction and binding energies of −995.45 and 995.45 for TLLE molecules upon Fe (110) substrate. The findings indicate that TLLE has a promising prospect as an eco-benign and efficient inhibitor for preventing the corrosion of mild steel in corrosive environments.

Thickness, Adhesion and Microscopic Analysis of the Surface Structure of Single-Layer and Multi-Layer Metakaolin-Based Geopolymer Coatings

This work is focused on creating coating layers made of a metakaolin-based geopolymer suspensions (GP)-formed Al matrix modified using H3PO4 acid with Al(OH)3 in isopropyl alcohol, named GP suspension I, and H3PO4 acid with nano Al2O3 in isopropyl alcohol, named GP suspension J. The selected GP suspensions were applied on aluminum and steel underlying substrates as single-layer coatings and multi-layer coatings, where multi-layer coatings included three and five layers that were polymerized by a curing process. Curing was divided into two types with every layer curing process and final layer curing process. For both GP suspensions I and J, the effect of the number of layers and the type of substrate on adhesion was investigated. The prepared samples on underlying substrates were characterized on the microscopy analysis including SEM for high-resolution images and 3D laser confocal microscopy (CLSM) for the 3D visualization of the coatings structure. Microscopy analysis showed structural defects such as porosity, cracks and peeling, which increase with a greater number of applied layers. However, these defects were only evident on a micro scale and did not seem to be fatal for the performance of the surface stability. The EDS mapping of the prepared layer showed inhomogeneity in the distribution of elements caused by the brush application. A grid test and thickness measurement were performed to complete the microscopy analysis. The grid test confirmed a very high adhesion of GP coatings on the aluminum substrate with a rating of one (only in one case was there a rating of two) and a lower adhesion on the steel substrate with the most frequent rating of three (in one case, there were ratings of two and one). The thickness measurement proved a noticeably thicker thickness of the prepared layer on the Fe substrate compared to the Al substrate by 20%–30% in the case of suspension I and by 70%–10% in the case of suspension J. The thickness of the layer also showed a dependence on the method of application and curing, as a thicker layer was always achieved when curing after the final layer of the GP suspension, compared to curing after each applied layer. The resulting single-layer and multi-layer thicknesses ranged from approx. 7 to 30 µm for suspension I and from approx. 3 to 11 µm for suspension J. A non-linear increase in thickness was also evident from the thickness measurement data.

Molecular dynamics study of the corrosion protection improvement of superhydrophobic dodecyltrimethoxysilane film on mild steel

Recently, superhydrophobic surfaces have received increasing interest in metal corrosion protection due to their excellent waterproofing characteristics. However, little attention has been paid to the related anti-corrosion mechanism at the molecular level. In this work, the protection behaviors provided by the superhydrophobic dodecyltrimethoxysilane for mild steel were first explored using molecular dynamics (MD) simulation in terms of silane absorption orientations and water cluster wetting behaviors. The results show that the conformations of dodecyltrihydroxysilane (DTHS) on the Fe substrate are greatly dependent on the solvent environment. Typically, the DTHS molecule adopts a “standing” orientation with the hydrophilic head attached to the Fe surface and the hydrophobic tail remaining in the polar phase, which is conducting to generate a good repulsive effect on the water droplet. Based on this, the diffusion performance of corrosive species in the superhydrophobic DTHS film was further investigated. The computational results indicate that the corrosive species are confined to specific regions of the film, which results in a decreased diffusion coefficient. Additionally, the weak movement of DTHS molecules also increases the transport resistance of the corrosive medium through the superhydrophobic DTHS film, thereby improving the corrosion protection of the underlying metal substrate. The results obtained in this work will deepen our understanding of the anticorrosion mechanism of superhydrophobic silane films.