Monolayer Surface Research Articles

Controlled Formation of Fused Metal Chalcogenide Nanoclusters Using Soft Landing of Gaseous Fragment Ions.

The complete ligation of nanoclusters significantly reduces their chemical reactivity, catalytic activity, and charge transfer properties. Therefore, in applications, nanoclusters are activated through partial ligand removal to take advantage of their full potential. However, the precise control of ligand removal in the condensed phase is challenging. In this study, we examine the reactivity of well-defined activated nanoclusters on surfaces prepared through controlled ligand removal in the gas phase. To accomplish this, we utilized a specially designed ion soft-landing instrument equipped with a collision cell to prepare mass-selected fragment ions, which were then deposited onto self-assembled monolayer (SAM) surfaces. Specifically, we generated fragment ions by selectively removing one or two ligands from a series of atomically precise ligated metal sulfide clusters, Co5MS8(L1)6+ (M = Co, Mn, Fe, or Ni, L1 = PEt3). Removal of one ligand from Co5MS8(L1)6+ (M = Co, Mn, Ni) generates Co5MS8(L1)5+ species, which undergo selective dimerization on SAMs. Meanwhile, Co5FeS8(L1)5+ is unreactive and remains intact when it is deposited onto a SAM surface. In contrast, fragments formed by the removal of two ligands, Co5MS8(L1)4+, undergo several nonselective reactions and generate larger fused clusters. We found that the reactivity of the Co5MS8(L1)5+ fragment ions is correlated with the gas phase stability of the corresponding precursor ion toward ligand loss. Specifically, the relatively unstable precursor ion, Co5FeS8(L1)6+, generates the least reactive fragment. Meanwhile, the more stable precursor ions generate more reactive Co5MS8(L1)5+ fragments that dimerize on surfaces. This observation was also confirmed by co-deposition of fragment ions with two different ligands, Co5MS8(L1)5+ and Co5MS8(L2)5+ (L1 = PEt3 and L2 = PEt2Ph), where fragments generated from more stable precursor ions tend to dimerize and generate dimers with mixed ligands. This study unveils the previously unrecognized potential of fragment ions in generating compounds that are difficult to synthesize using conventional methods. Additionally, it provides a mechanistic understanding of the observed reactivity. Mass-selected deposition of well-defined fragment ions emerges as a powerful approach for designing materials by precisely activating and depositing undercoordinated ligated nanoclusters onto surfaces.

A DFT Study of Volatile Organic Compounds Detection on Pristine and Pt-Decorated SnS Monolayers.

Real-time monitoring of volatile organic compounds (VOCs) is crucial for both industrial production and daily life. However, the non-reactive nature of VOCs and their low concentrations pose a significant challenge for developing sensors. In this study, we investigated the adsorption behaviors of typical VOCs (C2H4, C2H6, and C6H6), on pristine and Pt-decorated SnS monolayers using density functional theory (DFT) calculations. Pristine SnS monolayers have limited charge transfer and long adsorption distances to VOC molecules, resulting in VOC insensitivity. The introduction of Pt atoms promotes charge transfer, creates new energy levels, and increases the overlap of the density of states, thereby enhancing electron excitation and improving gas sensitivity. Pt-decorated SnS monolayers exhibited high sensitivities of 241,921.7%, 35.7%, and 74.3% towards C2H4, C2H6, and C6H6, respectively. These values are 142,306.9, 23.8, and 82.6 times higher than those of pristine SnS monolayers, respectively. Moreover, the moderate adsorption energies of adsorbing C2H6 and C6H6 molecules ensure that Pt-decorated SnS monolayers possess good reversibility with a short recovery time at 298 K. When heated to 498 K, C2H4 molecules desorbs from the surface of Pt-decorated SnS monolayer in 162.33 s. Our results indicate that Pt-decorated SnS monolayers could be superior candidates for sensing VOCs with high selectivity, sensitivity, and reversibility.

Effect of the electrostatic field due to the surface monolayer metal atoms on the dissociation of homonuclear diatomic gases in gas-metal surface reactions

The present paper examines the role of an electrostatic field generated by the outermost monolayer of metal ions prior to gas adsorption in aiding the dissociation of homonuclear diatomic gas molecules. The interaction of five homonuclear diatomic gases, Cl2, F2, H2, N2 and O2, with several pure metals are examined using Coulomb's law to calculate the attractive and repulsive forces between the electrons or ions in the gas molecule and the free surface metallic electrons or ions assuming a Bohr model. These calculations demonstrate that the total energy of the electrostatic fields from the metals can exceed the molecular binding energies of Cl2, F2, and O2 at some distance from the metallic surface thereby suggesting that these gases interact primarily with the metallic surface in their atomic states after molecular bond dissociation prior to reaction. In contrast, H2 and N2 gases do not dissociate prior to reaching the metal surface due to the fact that the effective charge of the gas ions is less than the total electron charge at the outermost electronic shell. The present results correlate linearly with the electrochemical series standard reduction potential as well as with the Pauling electronegativity for several metals.

Graphene-like AlP3 monolayer: A high-performance anode material for Li/Na/K-ion batteries

The rational design of anode materials with high capacity, good stability, and fast diffusion rate are crucial demands for rechargeable alkali metal ion batteries (AMIBs). Herein, the density functional theory calculations have been carried out to investigate the feasibility of an AlP3 monolayer with folded graphene-like structure as an anode material for AMIBs. The results indicated that the alkali metal atoms (AM = Li, Na, and K) can be stably adsorbed on the AlP3 monolayer surface and further enhance the conductivity of the system. The average open-circuit voltages are only 0.70 V, 0.28 V, and 0.37 V for Li, Na, and K storages, respectively. The diffusion energy barriers of Li, Na, and K atoms are 0.56 eV, 0.41 eV, and 0.20 eV, respectively. Furthermore, the AlP3 monolayer possesses a high theoretical specific capacity of 447 mAh g−1, 894 mAh g−1, and 1565 mAh g−1 for Li, Na, and K-ion batteries, respectively. Overall, the AlP3 monolayer is an excellent anode material for AMIBs, especially for K-ion batteries.

The stability and electronic properties of hydrogenated Janus MSiGeZ4 (M = Sc-Zn, Y–Ag, Hf–Au; Z = N, P) monolayers: A first-principles study

The stability and electronic properties of the hydrogenated Janus MSiGeZ4 (M = Sc-Zn, Y–Ag, Hf–Au; Z = N, P) monolayers are predicted by the first-principles calculations. There are 12 energetically stable Janus MSiGeZ4 monolayers were selected from 104 candidates. Accordingly, 24 kinds of the semi/full hydrogenated Janus MSiGeZ4 (H-MSGZ) monolayers are predicted to be stable because of the suitable formation, binding and adsorption energy. Then, the electronic properties of semi-hydrogenated and fully hydrogenated Janus MSiGeZ4 were investigated. Based on the analysis of the band structure of the H-MSGZ monolayers, the forbidden band gaps decrease with the hydrogenation degree. Both the intrinsic and hydrogenated Janus MSiGeZ4 monolayers are indirect band gap semiconductors. Among the 12 Janus MSiGeZ4 monolayers, the intrinsic ZnSiGeN4 has the largest band gap of 2.20 eV. Comparing the hydrogenation processes, the band gap of ZnSiGeN4 decreases most dramatical, which change from 2.20 eV (intrinsic ZnSiGeN4) to 0.57 eV (semi-ZnSiGeN4) to 0 eV (full-ZnSiGeN4). Based on density of states analysis, there are many new doping peaks near the Fermi level after the hydrogenation process, and the positions of the peaks are changed, inducing the band gap decrease. The valence band edges of H-MSGZ monolayers are mainly contributed to the hybrid between TM d and N/P p states, while the conduction band edges are mainly contributed by TM d state. Then, the work functions are calculated and analyzed. In the process of hydrogenation, the greatest change of work function is ScSiGeN4, which changes from 6.67 eV (intrinsic ScSiGeN4) to 6.33 eV (semi-ScSiGeN4) and finally to 2.04 eV (full-ScSiGeN4). Overall, the work functions of Janus MSiGeZ4 showed a gradual decrease after hydrogenation because of the hydrogenation reduces the built-in electric field between the H atom and the MSiGeZ4 monolayer surface. Therefore, the hydrogenation can be effective in changing the properties of the material, and imply that H-MSGZ monolayers should have potential for applications in novel electronics, piezoelectric photovoltaics, and photocatalysts.

Theoretical investigations of asymmetric functionalized Y2C-based MXene monolayers

In this research work, the structural, electronic, optical characteristics, and the work function of the asymmetric functionalized Y2CTT’ (T, T’ = F, Cl, Br) MXene monolayers have been investigated using the density functional approach. Herein, bare Y2C MXene monolayer is metallic which is functionalized with two different halide atoms. The upper surface of Y2C monolayer is terminated with T halide atom and the lower surface is terminated with T′ halide atom. For the computation of electronic band structure, generalized gradient approximation with PBE functional as well as hybrid functional (HSE06) is employed, which ensures that the Y2CClBr, Y2CFBr and Y2CFCl monolayers are semiconductor with the indirect bandgap of 1.66 eV, 1.81 eV and 1.82 eV. The evaluation of optical properties using the random phase approximation suggests that the Y2CTT’ monolayers start absorption in IR region, exhibits a small absorption in the visible part and a significant absorption in ultraviolet part of the electromagnetic spectrum. Hence, Y2CTT’ monolayers are the promising candidates in photonic devices specifically ultraviolet detectors, ultraviolet radiation absorbers, etc.

Unravelling the influence of surface lipids on the structure, dynamics and interactome of high-density lipoproteins

Surface lipids influence the biological activities of high-density lipoproteins (HDLs) but their species-specific effects on HDL structure, dynamics, and surface interactome has remained unclear. Building upon the five-lipid species HDL models developed and characterised in previous work, representative models of the major HDL subpopulations found in human plasma containing apolipoprotein A-I (apoA-I) have been studied using molecular dynamics simulation to describe their varying degrees of surface lipidome complexity. Specifically, two additional sets of representative HDL subpopulation particles were developed, one with sphingomyelin (SM) and the other with SM, phosphatidylethanolamine, phosphatidylinositol, and ceramide in quantities reflecting average levels characterised for HDL subpopulations derived from normolipidemic patients. These lipid species were assessed in terms of HDL size, morphology, dynamics, and overall interactome. The findings reveal that the presence of a representative SM fraction marginally enhanced HDL interfacial curvature and surface monolayer rigidity, manifesting in tighter phospholipid packing and slower surface lipid dynamics relative to SM-deficient HDL models. Furthermore, the presence of SM resulted in a reduction in the solvent exposure of core lipids and cholesterol molecules, whilst also enhancing apolipoprotein conformational flexibility and its overall twisting across the HDL surface. The hydrophobicity of apoA-I-bound lipid patches and the proportion of apoA-I hydrophobic surface area is enhanced by the overall lipidation of apoA-I irrespective of lipid composition. These findings offer new insights into how the surface lipid composition of different HDL subpopulations can significantly impact the overall interactome of HDL particles, potentially influencing subpopulation-specific biological functions like lipid scavenging and receptor interactions.

Exploring the anchoring mechanism of polyselenides on C4N3 monolayer as selenium host material: A first-principles study

Lithium-Selenium (LiSe) batteries encounter several challenges, including low active Se utilization, slow kinetics, volume expansion during charging and discharging, and the shuttle effect of high-order polyselenides. The development of high-performance selenium host materials is essential to suppress the shuttle effect of high-order polyselenides and increase the Li2Se conversion rate. In this regard, a theoretical design of C4N3 monolayer as the potential host material for LiSe batteries is proposed through first-principles calculations. The analysis of the lowest energy configuration, binding energy, and charge transfer shows that the C4N3 monolayer can inhibit the solubilization of high-order polyselenides by creating the strong LiN bonds. Compared to conventional electrolytes, the polyselenides are more readily adsorbed on the surface of C4N3 monolayer, which effectively inhibits the shuttling of high-order polyselenides and improves cycling stability. The catalytic role of the C4N3 monolayer was evaluated in terms of the reduction pathway of Se8 and decomposition barrier of Li2Se. The results showed that C4N3 could promote the formation and decomposition of Li2Se molecule during the discharge and charge processes and improve the utilization of selenium active material. Our current study not only offers a theoretical understanding of the anchoring and catalytic roles of C4N3 monolayer but also provides valuable insights into the general principles for investigating C4N3-based host materials for LiSe batteries.

Understanding fluoride adsorption from groundwater by alumina modified with alum using PHREEQC surface complexation model

Fluoride is recognized as a vital ion for human and animal growth because of the critical role it plays in preventing skeletal and dental problems. However, when it is ingested at a higher concentration it can cause demineralization of teeth and bones resulting in fluorosis, therefore, the production of high-adsorptive capacity material which is also cost-effective is necessary for the treatment of fluorides. In this study, aluminium foil is valorised into alumina nanoparticles. The as-prepared alumina was modified with alum in two different ratios of 1:0.5 and 1:1 (alumina to alum w/w%) and later used as adsorbents for the removal of fluoride from groundwater. The adsorbents were characterized by Fourier transform infrared spectroscopy, point of zero charge and X-ray diffraction. Different factors that influence the removal efficiency of fluorides such as pH, initial concentrations, contact time and adsorbent dosage were studied and optimized using a simulated fluoride solution. The optimum conditions obtained were used to test real groundwater. The static experiment conditions were used to calibrate a PHREEQC geochemical model which was later used to simulate the fluoride sorption onto the modified alumina at different conditions. PHREEQC was also coupled with parameter estimation software to determine equilibrium constants for the surface reactions between the fluoride species and the adsorbent in a way that the simulations accurately reflect the outcomes of laboratory experiments. Isotherm studies were carried out on the adsorbents. Both Langmuir and Freundlich's non-linear models fitted well for the equilibrium data. However, with a higher coefficient of regression and low chi-square test values, the adsorption process was more of chemisorption on a monolayer surface. Kinetic studies were also carried out by using the non-linear equations from the pseudo-first-order and pseudo-second-order models. The pseudo-second-order model fitted well for the equilibrium data. The mechanism for the fluoride ion adsorption was also studied by the intraparticle (IP) diffusion model and was found that IP was not the rate-determining factor, and therefore the most plausible mechanism for the sorption process was ion exchange or attraction of fluoride ions to the sorbent surface. The findings obtained from this research show that readily available aluminium waste could be valorised into a useful product that could be employed in the removal of fluoride from water samples, including groundwater, that may contain too much fluoride and pose a risk to the general public's health.

Glass Transition of the Surface Monolayer of Polystyrene Films: Effect of Thermal Preannealing

Glass Transition of the Surface Monolayer of Polystyrene Films: Effect of Thermal Preannealing

Enhanced performance of Janus XMSiY2 (X=S, Se; M=Mo, W; and Y=N, P) monolayers for photocatalytic water splitting via strain engineering

In this article, using first-principles calculations, we propose XMSiY2 (X = S, Se; M = Mo, W; and Y=N, P) monolayers as a Janus form of MA2Z4 family and investigate their electronic, spintronic, and photocatalytic properties. The obtained band structures show that XMSiY2 monolayers are semiconductors with bandgaps ranging from 1.21 eV to 2.98 eV. Considering spin-orbit coupling, we observe that broken out-of-plane symmetry in the XMSiY2 structures leads to Rashba spin-splitting at the Γ point and lack of inversion symmetry results in Zeeman spin-splitting at the K point of the valence bands. The monolayers with W atom exhibit larger Zeeman spin-splitting (up to 0.479 eV for SeWSiP2) which indicates that XWSiY2 monolayers are promising materials for spintronic and valleytronic applications. Assisted by the large work function difference (Δ&varphi) between two surfaces of the Janus XMSiY2 monolayers, all the proposed structures satisfy the band alignment requirement for overall water splitting. Benefiting from strong solar absorption, large carrier mobility (up to 104 cm2 V−1 s−1) and huge difference between electron and hole mobilities, XMSiY2 monolayers are predicted to be high performance photocatalysts. Lastly, the effect of biaxial strain on the photocatalytic properties of the proposed monolayers is comprehensively investigated and it is found that compressive strain helps XMSiY2 structures to act as great photocatalysts for overall water splitting in an expanded range of pH. In addition, tensile strain can broaden and intensify the solar light absorption spectrum of XMSiY2 monolayers to achieve high performance photocatalysts.

Biosorption of Escherichia coli Using ZnO-Trimethyl Chitosan Nanocomposite Hydrogel Formed by the Green Synthesis Route.

In this study, we tested the biosorption capacity of trimethyl chitosan (TMC)-ZnO nanocomposite (NC) for the adsorptive removal of Escherichia coli (E. coli) in aqueous suspension. For the formation of ZnO NPs, we followed the green synthesis route involving Terminalia mantaly (TM) aqueous leaf extract as a reducing agent, and the formed ZnO particles were surface-coated with TMC biopolymer. On testing of the physicochemical characteristics, the TM@ZnO/TMC (NC) hydrogel showed a random spherical morphology with an average size of 31.8 ± 2.6 nm and a crystal size of 28.0 ± 7.7 nm. The zeta potential of the composite was measured to be 23.5 mV with a BET surface area of 3.01 m2 g-1. The spectral profiles of TM@ZnO/TMC NC hydrogel on interaction with Escherichia coli (E. coli) revealed some conformational changes to the functional groups assigned to the stretching vibrations of N-H, C-O-C, C-O ring, and C=O bonds. The adsorption kinetics of TM@ZnO/TMC NC hydrogel revealed the pseudo-second-order as the best fit mechanism for the E. coli biosorption. The surface homogeneity and monolayer adsorption of the TM@ZnO/TMC NC hydrogel reflects majorly the entire adsorption mechanism, observed to display the highest correlation for Jovanovic, Redlich-Peterson, and Langmuir's isotherm models. Further, with the use of TM@ZnO/TMC NC hydrogel, we measured the highest adsorption capacity of E. coli to be 4.90 × 10 mg g-1, where an in-depth mechanistic pathway was proposed by making use of the FTIR analysis.

3D Monolayer Silanation of Porous Structure Facilitating Multi-Phase Pollutants Removal.

Activated carbon (AC) is widely used to removing hazardous pollutantsfrom air and water, owing to its exceptional adsorption properties. However, the high affinity of water molecules with the surface oxygen-containing functional groups can adversely affect the adsorption performance of AC. In this study, a facile and efficient method is presented for fabrication of hydrophobicAC through surface monolayer silanation. Compared to initialAC, the hydrophobicAC improves thewater contact angle from 29.7°to 123.5°while maintaining high specific surface area and enhances the removal capacity of multi-phase pollutants (emulsified oiland toluene).Additionally, the hydrophobicAC exhibits excellent adsorption capabilityto harmful algal bloom species (Chlorella) (97.56%) and algal organic matter(AOM)(96.23%) owing to electrostatic interactionsand surface hydrophobicity.Thestudy demonstrates that this method of surface monolayer silanation can effectively weaken the effect of water molecules on AC adsorption capacity, which has significant potential for practical use in air and water purification, as well as in the control of harmful algal blooms.

One-step hydrothermal generation of oxygen-deficient N-doped blue TiO2–Ti3C2 for degradation of pollutants and antibacterial properties

In this study, TiO2 was generated in situ on the surface of Ti3C2 by a hydrothermal process, and urea was added to form N-doped TiO2–Ti3C2. The surface morphology and functional group properties of the prepared materials were analyzed by SEM, TEM, XRD, XPS, etc. The results showed that anatase TiO2 formed on the surface of the Ti3C2 monolayer. Nitrogen-doped nanomaterials show good phenol degradation and good recyclability under visible light. At a urea content of 0.5 g, the photocatalytic degradation of phenol under visible light is best, reaching 88.9% in 3 h, with ·OH and ·O2− holes playing the leading role. However, at lower pH and higher ion concentration, the degradability of N–TiO2–Ti3C2 for phenol is reduced. Furthermore, the material prepared in this work is a two-dimensional layered material, and the adsorption of phenol best fits the Langmuir adsorption isotherm model and the pseudo-second-order kinetic equation. In terms of the antibacterial performance of the material, the N-doped TiO2–Ti3C2 nanomaterial made with 0.2 g of urea has an Escherichia coli scavenging efficiency of about 97.86%, which is an excellent antibacterial material. This study shows that the N–TiO2–Ti3C2 produced in this experiment can be used for environmental applications.

VEGF Detection via Impedance Spectroscopy on Surface Functionalized Interdigitated Biosensor.

Vascular endothelial growth factor (VEGF), a clinically important biomarker, often plays a key role in angiogenesis, would healing, tumor growth, lung development, and in retinal diseases. Hence, detecting and quantifying VEGF is deemed medically important in clinical diagnosis for many diseases. In this report, a simple yet highly cost-effective platform was proposed for VEGF protein detection using commercially available interdigitated sensors that are surface modified to present DNA optimally for VEGF capture. The dielectric characteristics between the fingers of the sensor were modulated by the negatively charged aptamer-VEGF capture, and the impedance was estimated using an impedance analyzer. Impedance-spectra tests were compared among pristine unmodified surfaces, functionalized monolayer surfaces, and aptamer-grafted surfaces in order to evaluate the efficacy of VEGF detection. From our results, the sensitivity experiments as conducted showed the ability of the interdigitated sensor to detect VEGF at a low concentration of 5 pM (200 pg/mL). The specificity of the functionalized sensor in detecting VEGF was further examined by comparing the impedance to platelet-derived growth factor, and the results confirm the specificity of the sensor. Finally, the Nyquist plot of impedance spectra was also presented to help data visualization and the overall performance of the device was found to be a highly suitable template for a smart biosensor for the detection of VEGF.

Regulation of the spin orbit coupling by changing the doping ratio x in the surface of monolayer (SxSe1-x)MSe

Regulation of the spin orbit coupling by changing the doping ratio x in the surface of monolayer (SxSe1-x)MSe

Adsorption Site-Dependent Vibration Properties: Surface Alloy and Monolayer Cu (111)–3Li

Adsorption Site-Dependent Vibration Properties: Surface Alloy and Monolayer Cu (111)–3Li

Inelastic scattering of OH from a liquid PFPE surface: Resolution of correlated speed and angular distributions.

Inelastic collisions of OH with an inert liquid perfluoropolyether (PFPE) surface have been studied experimentally. A pulsed molecular beam of OH with a kinetic energy distribution peaking at 35 kJ mol-1 was directed at a continually refreshed PFPE surface. OH molecules were detected state-selectively with spatial and temporal resolution by pulsed, planar laser-induced fluorescence. The scattered speed distributions were confirmed to be strongly superthermal, regardless of the incidence angle (0° or 45°). Angular scattering distributions were measured for the first time; their reliability was confirmed through extensive Monte Carlo simulations of experimental averaging effects, described in Paper II [A. G. Knight et al., J. Chem. Phys. 158, 244705 (2023)]. The distributions depend markedly on the incidence angle and are correlated with scattered OH speed, consistent with predominantly impulsive scattering. For 45° incidence, the angular distributions are distinctly asymmetric to the specular side but peak at sub-specular angles. This, along with the breadth of the distributions, is incompatible with scattering from a surface that is flat on a molecular scale. New molecular dynamics simulations corroborate the roughness of the PFPE surface. A subtle but unexpected systematic dependence of the angular distribution on the OH rotational state was found, which may be dynamical in origin. The OH angular distributions are similar to those for kinematically similar Ne scattering from PFPE and hence not strongly perturbed by OH being a linear rotor. The results here are broadly compatible with prior predictions from independent quasiclassical trajectory simulations of OH scattering from a model-fluorinated self-assembled monolayer surface.

Increasing corrosion resistance of binary Al-Alloy through implanting with some transition elements and heteroatom organic compounds

Decorating of Transition metals (TMs) on the "AlMg" nanoalloy has been studied on the basis of Langmuir adsorption applying "ONIOM" model with three levels of «high, medium and low» by using "LANL2DZ /6-31+G(d,p)/EPR-III", "semi-empirical" and "MM2" functions. The fluctuation of "NQR" has estimated the inhibiting role of pyridine and alkylpyridines containing 2-picoline (2Pic), 3-picoline (3Pic) ,4-picoline (4Pic), and 2,4-lutidine (24Lut) for (Sc, Ti, Cr, Ni, Cu, Zn)-doped AlMg alloy nanosheet due to "N" atom in the benzene cycle of heterocyclic carbenes being near the monolayer surface of ternary "TM–(Al–Mg)" (TM= Sc, Ti, Cr, Ni, Cu, Zn) nanoalloys. The "NMR" spectroscopy has remarked In fact, the NMR results of the adsorption of pyridine and alkylpyridines of 2Pic, 3Pic, 4Pic and 24Lut molecules represent spin polarization on the TM (Sc, Ti, Cr, Ni, Cu, Zn)-doped Al–Mg nanoalloy surfaces that these surfaces can be employed as the magnetic N-heterocyclic carbene sensors. In fact, "TM" sites in "TM–(Al–Mg)" nanoalloy surfaces have bigger interaction energy amount from "Van der Waals’ forces" with pyridine and its nitrogen heterocyclic family that might cause them large stable towards coating data on the nanosurface. It has been estimated that the criterion for choosing the surface linkage of "N" atom in pyridine and alkylpyridines in adsorption sites can be impacted by the existence of close atoms of aluminum and magnesium in the "TM–(AlMg)" surfaces. Moreover, "IR" spectroscopy has exhibited that (Sc, Ti, Cr, Ni, Cu, Zn)-doped AlMg alloy nanosheet with the fluctuation in the frequency of intra-atomic interaction leads us to the most considerable influence in the vicinage elements generated due to inter-atomic interaction. Comparison to amounts versus dipole moment has illustrated a proper accord among measured parameters based on the rightness of the chosen isotherm for the adsorption steps of the formation of Py@Sc–(Al–Mg), Py@Ti–(Al–Mg), Py@Cr–(Al–Mg), Py@Ni–(Al–Mg), Py@Cu–(Al–Mg), and Py@Zn–(Al–Mg) complexes. Thus, the interval between nitrogen atom in pyridine during interaction with transition metals of "Sc, Ti, Cr, Ni, Cu, Zn" in "TM–(Al–Mg)" nanoalloys, (N→TM), has been estimated with relation coefficient of R² = 0.9284. Thus, the present has exhibit the influence of "TMs" doped on the "Al–Mg" surface for adsorption of N-heterocyclic carbenes of pyridine and alkylpyridines by using theoretical methods.

Stealthy Player in Lipid Experiments? EDTA Binding to Phosphatidylcholine Membranes Probed by Simulations and Monolayer Experiments.

Ethylenediaminetetraacetic acid (EDTA) is frequently used in lipid experiments to remove redundant ions, such as Ca2+, from the sample solution. In this work, combining molecular dynamics (MD) simulations and Langmuir monolayer experiments, we show that on top of the expected Ca2+ depletion, EDTA anions themselves bind to phosphatidylcholine (PC) monolayers. This binding, originating from EDTA interaction with choline groups of PC lipids, leads to the adsorption of EDTA anions at the monolayer surface and concentration-dependent changes in surface pressure as measured by monolayer experiments and explained by MD simulations. This surprising observation emphasizes that lipid experiments carried out using EDTA-containing solutions, especially of high concentrations, must be interpreted very carefully due to potential interfering interactions of EDTA with lipids and other biomolecules involved in the experiment, e.g., cationic peptides, that may alter membrane-binding affinities of studied compounds.