Edge Surface Research Articles

Effect of surface roughness on methane adsorption in shale organic nanopores from the perspective of molecular simulations

Understanding the shale gas adsorption behavior within organic nanopores is crucial for its development. The pore surfaces commonly exhibit random inherent roughness, which can significantly impact gas adsorption, while it’s still in debate about whether the roughness could enhance the gas adsorption or not. To clarify the underlying mechanisms of the effect of surface roughness, in this study, the Grand Canonical Monte Carlo and Molecular Dynamic simulations are used to investigate the methane adsorption in wrinkled graphene nanochannels with various roughness. The heterogeneity of the adsorption layer along the rough topology is described in detail. The adsorption is enhanced near the concave region and weakened near the convex region. Additionally, increased surface roughness shifts the gas molecules’ aggregation modes in the concave region from a gradual gradient to oscillatory “adsorption points”. We observe that wall roughness due to the wrinkle can enhance the adsorption amount overall, attributed to the increased surface area and the increased unit adsorption capacity due to potential energy overlap. However, the contributions of both factors differ under various pressure and roughness conditions. Then a new mathematical method to estimate the gas adsorption amounts is provided and aligns well with molecular simulation results for a wide range of pressure and roughness conditions. And a potential answer the current debate about the positive or negative impact of adsorption due to roughness is promoted. The key may lie in the dominant role of the co-existed roughness caused by the fragment basal or edge surface. Our work could shed light on the underlying effect of surface roughness on the gas adsorption in shale, and have significant implications for the reserve estimation of shale gas formations.

Delocalization-ratio analysis of 3-center bonding in position-space for closo-boranes and related systems: Approaching the styx picture and beyond.

Closo-boron hydrides BnHn 2- (n = 5-12) are a conceptually well understood class of compounds. For these and a few related prototype compounds, both the local and the global picture of 3-center bonding are extracted from position-space quantities based on the electron density and the pair density. For this purpose, three-center delocalization indices between quantum theory of atoms in molecules (QTAIM) atoms in position space are used to develop a consistent set of local bond and triangle, and global cluster delocalization ratios (DRs), which are quantitatively compared with conceptual Γ values derived from the styx code for each cluster. Combination of the cluster DRs with associated effective numbers of skeletal electron sharing (SES) for selected cluster surface edges, triangles, or the whole cluster yields effective styx type values describing the trend and even the size of the conceptual styx codes for closo-boranes BnHn 2- and related systems with increasing cluster size n reasonably well. For nonuniform cluster topologies, the different vertex degrees are shown to cause systematic 3-center wise bond delocalization effects for the associated edges and triangles of different average vertex degrees. Extension of DR analysis beyond the styx type triangular cluster-surface bonding corresponds to a triangulation of multicentric bonding. The cluster-wise results keep indicating consistency with the mixed 2- and 3-center bonding approach. The successfully established chemical meaning of the local edge, triangle, and global cluster DRs and their associated SES values constitutes the basis for systematic investigations of mixed 2- and 3-center bonding scenarios in particular in intermetallic and related (endohedral) cluster compounds in the future.

Investigation on the machining characteristics of AZ91 magnesium alloy using uncoated and CVD-diamond coated WC-Co inserts

An investigation has been performed to study the compatibility of machining AZ91 magnesium alloy in dry conditions using uncoated and CVD diamond-coated WC-Co inserts. The machining characteristics such as built-up edge (BUE) formation, surface roughness, cutting forces and chip morphology were studied at the cutting speeds, 350, 650 and 950 m/min. The results revealed severe adhesion of the AZ91 Mg alloy on the uncoated WC-Co inserts with increasing cutting speed and contributed to an increase in surface roughness and cutting forces. The CVD diamond-coated inserts have shown negligible built-up edges at various cutting speeds due to their unique properties like low coefficient of friction, low chemical affinity and high thermal conductivity. Snarled types of long continuous chips were observed while machining with CVD diamond-coated WC-Co inserts, whereas short continuous chips were observed with uncoated WC-Co inserts.

Posterior capsule opacification with two similar-design hydrophobic acrylic intraocular lenses: 3-year results of a randomized controlled trial.

To compare intraindividually the incidence and intensity of posterior capsule opacification (PCO) and Nd:YAG capsulotomy rates between two similar open-loop single-piece hydrophobic acrylic intraocular lenses (IOLs) differing slightly in their particular material, optic surface and sharp posterior edge design over a period of 3 years. Department of Opthalmology, Medical University Vienna. Randomized, prospective, patient- and examiner-masked clinical trial with intraindividual comparison. 100 patients randomly received a Vivinex XY1 IOL in one eye and a Clareon CNA0T0 IOL in the fellow eye. The amount of PCO (score: 0 - 10) was assessed subjectively and objectively with digital retroillumination picturs using automated image analysis software (AQUA). Best-corrected distance visual acuity (CDVA) as well as the presence of glistenings, subjective visual symptoms and Nd:YAG laser capsulotomy rate were noted. 67 of 100 patients were available for the 3-years follow-up examination. The objective PCO score of the Vivinex XY1 IOLs was 1.0 ± 1.0 compared to the PCO score of 1.5 ± 1.2 for the Clareon CNA0T0 IOLs (p < 0.001). 7.5% of patients had a neodymium:yttrium-aluminium-garnet (Nd:YAG) capsulotomy in the Vivinex XY1 eye, and 9.0% had a capsulotomy in the Clareon CNA0T0 eye (p = 1.0). Both hydrophobic acrylic IOLs showed low PCO and YAG rates with a small but significant favor of the Vivinex XY1 IOL compared to the Clareon CNA0T0 IOL. The interaction of various factors such as hydrophobic material, smooth optic surface and sharp posterior optic edge is the major key for PCO prevention.

Magnet-free electromagnetic nonreciprocity in two-dimensional materials

In this Tutorial, we overview recent developments to break and manipulate electromagnetic nonreciprocity in two-dimensional (2D) materials without relying on magnetic fields. To this purpose, we provide a general conductivity model to describe gyrotropic metasurfaces that exhibit nonreciprocity through different physical mechanisms enabled by 2D materials, including optical pumping, drifting electrons, ferromagnetic monolayers, mechanical strain, and spatiotemporal modulation. We describe in detail the resulting systems, focusing on near-field phenomena, associated to nonreciprocal bulk and edge surface plasmon propagation, and on far-field responses, related to Faraday/Kerr rotation and optical dichroism of waves propagating in free-space. Additionally, we review and contextualize recent advancements in magnet-free nonreciprocal devices based on 2D materials, ranging from Faraday rotators and optical dichrosim, to plasmonic and photonic isolators, hyperlenses, and tunable optical traps. We conclude by providing our outlook for the future development of this technology and its potential applications in areas such as communications, sensing, wave generation, and spectroscopy, among others.

Experimental investigation on double-lap shear behavior of 3D printed austenitic stainless steel bolted connections

This paper presents a comprehensive experimental investigation into the double-lap shear behavior of 3D printed austenitic stainless steel bolted connections, manufactured using wire arc additive manufacturing (WAAM) and ER316L feedstock wire. A total of 43 double shear bolted connections were tested, considering variations in end and edge distances, surface conditions (milled and as-built) and test orientations. Details regarding the manufacturing process, geometric measurements using 3D laser scanning, and tensile connection tests are provided. The key test results, encompassing failure modes, load-deformation curves, and resistances with and without consideration of bolt hole deformation, are reported and discussed. The test results were compared with resistances predicted by existing design rules documented in current American Specifications (AISC 360–22, AISC 370–21 and ASCE 8–22) and the Active Shear Plane-based Method from relevant literature, originally calibrated for conventionally fabricated steel lap-shear connections, in order to to assess their applicability for WAAM austenitic stainless steel connections. The comparison results indicated that the resistance predictions by the aforementioned American Specifications are generally conservative for WAAM 316 L austenitic stainless steel double shear bolted connections when considering bolt hole deformation, with AISC 360–22 being the most accurate. When bolt hole deformation is not a design concern, the Active Shear Plane-based Method was shown to provide the most accurate resistance predictions.

Surface finish and edge preparation of Al2O3 + MgO cutting inserts by grinding and their application in hard turning

Surface finish and edge preparation of Al2O3 + MgO cutting inserts by grinding and their application in hard turning

Simulation study on the thermal effect of continuous laser heating quartz materials.

The continuous development and application of laser technology, and the increasing energy and power of laser output have promoted the development of various types of laser optical systems. The optical components based on quartz materials are key components of high-power laser systems, and their quality directly affects the load capacity of the system. Due to the photothermal effect when the laser interacts with the quartz material and generates extremely high temperatures in a short period of time, it is impossible to experimentally solve the phenomena and physical mechanisms under extreme conditions. Therefore, it is very important to select a suitable method to investigate the thermal effect of intense laser interaction with quartz materials and explain the related physical mechanism. In this study, a three-dimensional quarter-symmetric laser heating quartz material geometry model by using nonlinear transient finite element method was established, and its transient temperature field distribution of the quartz material after being heated by a 1,064nm continuous laser was investigated. In addition, the influence of different laser parameters (laser spot radius, heat flux and irradiation time), material parameters (material thickness, material absorption rate of laser) on the thermal effect of heating quartz material were also studied. When the laser heat flux is 20W/cm2, the diameter of the laser spot is 10cm, the irradiation time is 600s and the thickness is 4cm, the temperature after laser heating can reach 940.18°C, which is far lower than the melting point. In addition, the temperature maximum probes were set at the overall model, spot edge and rear surface respectively, and their temperature rise curves with time were obtained. It is also found that there is a significant hysteresis period for the rear surface temperature change of the quartz material compared with the overall temperature change due to heat conduction. Finally, the method proposed can also be applied to the laser heating of other non-transparent materials.

Investigation on effect of cryogenic cooling on the hole-making of CFRP with conventional PCD tool and textured PCD tool

Carbon fiber reinforced polymer (CFRP) has obtained the widespread use in significant basic parts owing to its excellent properties. Different methods including the conventional PCD tool using dry machining (CPD), the conventional PCD tool with CO2 cryogenic cooling (CPC), and the textured PCD tool with CO2 cryogenic cooling (TPC), were introduced to investigated their effects on the holes-making performance. Results demonstrated that the obtained average entrance diameter and relative error of different spindle speeds using the CPC were about 4001 to 4005.4 μm and 0.025% to 0.65%, respectively. Dimensional accuracy and surface edge quality of entrance hole can be better improved by the CPC method. It was found that the cryogenic cooling method showed the remarkable effect in improving the anti-adhesion of tools than compared to the dry machining. Additionally, results indicated that the cryogenic cooling resulted in the significant fiber fractures and many pits inside the hole wall and the CPD method can help to improve the inner hole wall quality.

Spectroscopic and modeling approaches of arsenic (III/V) adsorption onto Illite

Illite plays an essential role in arsenic (As) transportation in the subsurface. Despite extensive investigations into As adsorption onto illite, debates persist due to the absence of direct evidence revealing the underlying processes. In this research, we conducted batch experiments and employed spherical aberration-corrected scanning transmission electron microscope, X-ray absorption spectroscopy, and density functional theory-based calculations to elucidate the mechanisms for the adsorption of two major inorganic As species (As(III) and As(V)) onto illite. Experimental results indicate adsorption capacities of 0.251 and 0.667 μmol/g for As(III) and As(V) onto illite, respectively. As(III) adsorption occurs within 300 min, whereas As(V) is rapidly adsorbed within 500 min, after which it tends to stabilize. Both As species can adsorbed onto the basal surface via electrostatic forces, where cations act as a bridge, leading to specific-cation effects. Conversely, As adsorption onto the edge surface can be ascribed to inner-sphere complexes via As-O-Al bonds, causing a negatively shifted isoelectric point of illite. These mechanisms collectively account for the partially reversible adsorption and two-stage kinetics pattern. Finally, a process-based surface complexation model was developed to predict As adsorption onto illite, which includes the inner/outer-sphere complexation and monodentate/bidentate complexes.

Longitudinal Ultrasonic Vibration-Assisted Planing Method for Processing Micro-Pyramid Arrays.

Micro-pyramid copper molds are critical components in the preparation of high-precision optical elements, such as light-trapping films and reflective films. Their surfaces are composed of micro-pyramid arrays (MPAs). The surface roughness and edge burrs of MPAs seriously affect the optical properties of optical elements. To reduce the surface roughness, as well as the sizes of the edge burrs, the longitudinal ultrasonic vibration-assisted planing (LUVP) method for processing MPAs was developed during this study. In addition, an experiment was conducted to compare the precision planing and LUVP methods of MPA generation. The results show that the tool nose amplitude of the LUVP experimental platform constructed during this study was 3.3 μm, and that the operating frequency was 19.85 kHz. An MPA processed by LUVP had a smaller surface roughness than that of an MPA produced by precision planing; it also had fewer and smaller edge burrs, and there was slightly less diamond tool wear. The MPA cut using the LUVP method had no corrugation on its surface. This research lays a foundation for developing higher-precision micro-pyramid plastic films.

Biochemical, Molecular, Postmortem and Histopathological Characterization of Bovine Theilerioses at Different Stages of Production and Reproduction

Theilerosis is the most important common vector (Tick) born and hemoprotozoan diseases (TBDS) which pose a serious threat to the livestock population in terms of mortality, reduced milk yield and lowered draft power. The disease is having impact on biochemistry and systemic functions affecting at different stages of production and reproduction of dairy cattle as well as there is lack of accurate diagnosis of this disease. A total 1900 cases were suspected for theileriosis on the basis of clinical signs and total 950 cases were found positive for theileriosis on the basis of blood smear examination. As per the stages of pregnancy and lactation, the cases were classified as cows in early pregnancy, cows in late pregnancy, cows in post parturient stage, cows in early and late lactation period. Biochemical alterations like increased AST, ALT and BUN level indicating liver and kidney dysfunctions in all the groups and significantly higher in post parturient group. The serum phosphorus, calcium and magnesium level decreased in all the affected groups and mostly in late pregnancy period and post parturient stage indicating metabolic disturbances during the disease which were aggravated during theileriosis. Through molecular diagnosis 114 cows (65.51%) were found positive for T. annulata and 41 cows (22.9%) were found positive for T. orientalis and 19 cows (10.9%) were found positive for both Theileria annulata and Theileria orientalis. Phylogenetic analysis revealed the accession number for Theileria annulata was OQ230445 which is having 100% similarity with puri isolate and 98% similarity with Khorda isolate and the accession number for T. orientalis was OQ 230446 having 85% similarity with Khorda isolate. On necropsy, the animals were weak, debilitated with atrophy of the muscles. In some cases, the liver was enlarged, markedly congested and in some cases yellowish tinged surface and cut edges with distension of gall bladder was evident. Abomasal ulcers were distinct and considered as pathognomonic. On histopathological examination, the liver revealed necrosis of hepatocytes with sinusoidal congestion and infiltration of mononuclear cells. In lymphnode, there was depletion of lymphocytes in lymphoid follicles with congestion and haemorrhage. Pulmonary edema was also evident in few cases. The combined approach involving biochemical, molecular, Post-mortem and histopathological characters were found to be fruitful in diagnosis of the bovine theileriosis at different stages of production and reproduction with optimum specificity.

Unusual photocarrier and coherent phonon dynamics behaviors of layered PdSe2 unveiled by ultrafast spectroscopy of the edge surface

Unusual photocarrier and coherent phonon dynamics behaviors of layered PdSe2 unveiled by ultrafast spectroscopy of the edge surface

Effects of Wind Speed and Heat Flux on De-Icing Characteristics of Wind Turbine Blade Airfoil Surface

The icing on wind turbines reduces their aerodynamic performance and can cause other safety issues. Accordingly, in this paper, the de-icing characteristics of a wind turbine blade airfoil under different conditions are investigated using numerical simulation. The findings indicate that when the de-icing time is 10 s, the peak ice thickness on the leading edge of the airfoil surface decreases from 0.28 mm to 0.068 mm and from 0.77 mm to 0.45 mm at low (5 m/s) and high (15 m/s) wind speeds, respectively. This is due to the fact that the ice melting rate is much greater than the icing rate at low wind speeds, while the icing rate increases at high wind speeds. When the de-icing time is 20 s, ice accretion on the leading edge of the airfoil is completely melted. At a low heat flux (8000 W/m2) and high heat flux (12,000 W/m2), the peak ice thickness decreases by 31.2% and 64.9%, respectively. With an increase in de-icing time and heat flux, the peak thickness of runback ice increases. This is due to an increase in runback ice as a result of more ice melting on the leading edge of the airfoil. The surface temperature in the ice-free area is significantly higher than that in the ice-melting area, due to high thermal resistance in the ice-free area. This study will provide guidance for the thermal distribution and coating layout of a wind turbine blade airfoil to make the anti-/de-icing technology more efficient and energy-saving.

Theoretical Studies on the Dynamical Behavior of Atom/Ion Migration on the Surface of Pristine and BN-Doped Graphene

Using the potential function method, a theoretical model of the interaction was presented, and the interaction force between atoms/ions and (doped) graphene was obtained. Based on the interaction force, the dynamical control equation of atom/ion migration was derived. The dynamical behavior of atom/ion migrating on finite-size graphene surfaces along a specific direction and the regulation of boron nitride (BN) doping on the migration behavior were studied. The results show that the atoms/ions exhibit different migration mechanical behaviors due to different lateral forces inside and at the edges of the graphene surface. In addition, near the normal equilibrium height, atoms/ions are mainly affected by the lateral force, and their migration behavior is also influenced by the initial position, initial height, initial lateral velocity, etc. Furthermore, BN doping can affect the energy barrier of atom/ion migration on the graphene surface and effectively regulate the migration behavior of atoms/ions at the edge of the graphene surface. The research results can provide a theoretical reference for graphene surface localization modification and graphene-based atom/ion screening and detection.

Influence of Fe(II), Fe(III), and Al(III) isomorphic substitutions on acid-base properties of edge surfaces of cis-vacant montmorillonite: Insights from first-principles molecular dynamics simulations and surface complexation modeling

Abstract Knowing the influence of isomorphic substitutions on the acid-base properties of smectite edge surfaces is an important aspect of the detailed understanding of clay minerals’ interfacial properties with implications in the modeling of adsorption processes. We investigated the intrinsic acidity constants of Fe(II)/Fe(III) and Al(III) substituted edge surface sites of montmorillonite with a cis-vacant structure, which includes four crystallographic orientations perpendicular to [010], [010], [110], and [110], using the first-principles molecular dynamics (FPMD) based vertical energy gap method. Fe(II) and Fe(III) substitutions resulted, respectively, in a significant increase and decrease in pKa values of amphoteric groups directly associated with Fe octahedra. In addition, Fe(II) substitution increased the pKa values of the neighboring silanol sites, while Fe(III) substitution had a weak influence on these sites. The Al-substituted tetrahedra had amphoteric sites with higher pKa values than the non-substituted Si tetrahedra, and they increased significantly the pKa values of the sites bridging the tetrahedral and octahedral sheets on surfaces perpendicular to [010] and [110]. The acid-base properties of substituted and non-substituted surface sites of cis-vacant montmorillonite were used to build a state-of-the-art surface complexation model, which successfully reproduced the best available experimental acid-base titration data. This model was further used to predict acid-base properties of dioctahedral smectites (montmorillonite, beidellite, and nontronite) according to their cis- or trans-vacant structures and their layer chemistry. According to these predictions, these smectites exhibit very similar overall pH buffering properties despite significant differences in structure and chemistry. A detailed analysis of the acid-base properties as a function of crystallographic directions demonstrated, however, that these differences should have a large influence on the adsorption of ionic species.

Aerodynamic force correlation of a foundational streamlined box girder under vortex-induced vibration in turbulent flow fields

Study on the vortex-induced vibration (VIV) performance of structures under vibration states in turbulent flow fields is closer to the essence of bridge VIV in real service environments, which has been lacking in existing research. The key parameter used in the VIV performance evaluation, vortex-induced force (VIF) correlation, was focused on in this paper. A foundational streamlined box girder was selected, and free vibration sectional model tests were conducted in turbulent flow fields using synchronous pressure-vibration measurement. The results indicate that turbulence have an impact on the VIV performance of streamlined box girder. The presence of turbulence is likely to decrease the VIV amplitude, but sometimes it may also increase it. The phase difference between the leading and trailing edges of the structural upper surface is approximately 100°, and the vortices on the upper surface do not drift continuously. The streamwise correlation of VIFs decreases to varying degrees with the increase in turbulence intensity. The aerodynamic force spanwise correlation when the structure is stationary is significantly weaker than when it is in a vibrational state. When the structure experiences sustained VIV, the spanwise correlation of VIFs decreases with increasing turbulence intensity, increases with increasing amplitude, and decreases with increasing spanwise distance and tends to be constant at a certain distance. Finally, an extended model based on Ricciardelli's correlation function was proposed, which can better describe the VIF spanwise correlation of streamlined box girders under different amplitudes.

Enhanced Arsenate Immobilization by Kaolinite via Heterogeneous Pathways during Ferrous Iron Oxidation.

Clay minerals are ubiquitous in subsurface environments and have long been recognized as having a limited or negligible impact on the fate of arsenic (As) due to their negatively charged surfaces. Here, we demonstrate the significant role of kaolinite (Kln), a pervasive clay mineral, in enhancing As(V) immobilization during ferrous iron (Fe(II)) oxidation at near-neutral pH. Our results showed that Fe(II) oxidation alone was not capable of immobilizing As(V) at relatively low Fe/As molar ratios (≤2) due to the generation of Fe(III)-As(V) nanocolloids that could still migrate easily as truly dissolved As did. In the presence of kaolinite, dissolved As(V) was significantly immobilized on the kaolinite surfaces via forming Kln-Fe(III)-As(V) ternary precipitates, which had large sizes (at micrometer levels) to reduce the As mobility. The kaolinite-induced heterogeneous pathways for As(V) immobilization involved Fe(II) adsorption, heterogeneous oxidation of adsorbed Fe(II), and finally heterogeneous nucleation/precipitation of Fe(III)-As(V) phases on the edge surfaces of kaolinite. The surface precipitates were mixtures of amorphous basic Fe(III)-arsenate and As-rich hydrous ferric oxide. Our findings provide new insights into the role of clay minerals in As transformation, which is significant for the fate of As in natural and engineered systems.

Producing ablative thermal protection systems by additive manufacturing

Aerospace vehicles that undergo atmospheric re-entry require thermal protection systems (TPS) to protect them from the extreme environment. Currently, TPS production relies on hand layup techniques which are time-, cost-, and energy-intensive. A method to produce composite TPS via additive manufacturing (AM) is demonstrated, which uses a custom-designed formulation. Thermal characterization of the composite system showed that char yield values were comparable to ablative systems presently used in TPS. Printability was demonstrated by in situ deposition onto a rotating/tilting aluminum substrate. A five-axis printer system was developed/adapted to accommodate the contours of TPS substrates and to enable the extrudate to completely cover leading edges of vehicle control surfaces.

Performance enhancement of a vortex ring thruster by adopting the Coanda effect

A vortex ring thruster (VRT) is a propulsion device in which a piston pushes fluid and thrusts it in reaction. As the fluid inside a VRT is moving, the boundary layer near the wall at the edge of the exit surface of a VRT separates and rolls up into a vortex ring. In this paper, we performed performance analysis on a regular VRT and a VRT enhanced by the Coanda effect (hereafter referred to as a CoVoRT) on axisymmetric geometry. A CoVoRT consists of two jets: a primary jet and a Coanda jet. The primary jet has a relatively large volume flow rate compared to the Coanda jet, and the Coanda jet attracts the surrounding fluid by flowing along the curved surface at a relatively small flow rate. The present study evaluates the propulsion performance in two ways using SNUFOAM. This software was developed based on OpenFOAM, which is an open-source computational fluid dynamics (CFD) toolkit and specialized for naval hydrodynamics. The first one quantifies the propulsion performance by calculating the ratio of energy input and energy output generated by two jets during a stroke of the piston motion. The second one is to observe the evolution and pinch-off process of a vortex ring with formation time, which is a non-dimensional time scale. The comparison of propulsion performance was conducted with changes in the curvature of the Coanda jet, changes in the length of the Coanda jet exit, and changes in the Coanda jet velocity and piston stroke ratio. For quantitative evaluation of propulsion performance, the propulsion performance evaluation index (PPEI) was introduced. The results showed that the PPEI of a CoVoRT was improved by about 50% compared to that of a VRT, and it was confirmed that the dynamic characteristics of a CoVoRT’s vortex ring were superior to those of a VRT in terms of propulsion performance.