Comparative Computational Study of L-Amino Acids as Green Corrosion Inhibitors for Mild Steel

This research evaluates the inhibitory effect of L-amino acids (AAs) with different side chain lengths on Fe (100) surfaces implementing Monte Carlo (MC) simulation. A quantitative and qualitative description of the adsorption behavior of AAs on the iron surface has been carried out. Calculations have shown that the absolute values of the adsorption energy of L-amino acids increase with side chain prolongation; they are also determined by the presence of heteroatoms. The maximum absolute value of the adsorption energy AAs on the iron surface in accordance with the side chain classification increases in the following sequence: Glu (acidic) < Gln (polar) < Trp (nonpolar) < Arg (basic). AAs from nonpolar and basic groups have the best adsorption ability to the iron surface, which indicates their highest inhibitory efficiency according to the results of the MC simulation. The calculation results agree with the experimental data

Structural and electronic characteristic dataset of the water on basal surface the cis- and trans-vacant variety of a montmorillonite

The data given in the paper refer to the research study “Structure of bound water layer on montmorillonite surface: the role of trans- and cis-vacant sites”. They were obtained using CASTEP based on the density functional theory (DFT) applying a basis set of plane waves and PBE exchange-correlation functional. Van der Waals interactions were considered by the semi-empirical Grimm correction D2. The data include the optimized geometry and electronic properties of the balanced state of the non-hydrated cis- and trans-vacant variety of a Na-montmorillonite (MMT) and its state after the adsorption of water molecules. The data on hydration shells formed by the Na+ cation on the basal surface of MMT are also presented. Data files of the optimized crystal structures and electronic properties can be read by the public text editors.THIS DATASET IS ARCHIVED AT DANS/EASY, BUT NOT ACCESSIBLE HERE. TO VIEW A LIST OF FILES AND ACCESS THE FILES IN THIS DATASET CLICK ON THE DOI-LINK ABOV

Comparative Study of the Hydrophobicity of Organo-Montmorillonite Modified with Cationic, Amphoteric and Nonionic Surfactants

In this work, a series of comparative studies for the effect of the nine commercially available cationic, amphoteric and nonionic surfactants on the structure and wettability of the montmorillonite based organoclays were performed. The pristine and modified clays were characterized by X-ray diffraction (XRD), attenuated total reflectance Fourier transform infrared (ATR-FTIR) spectroscopy, and water contact angle (CA) measurements. It has been observed that the maximum basal spacing and the hydrophobicity of the organoclays increased with the alkyl chain length and chain number of the surfactant. It was found out that this effect is most pronounced when using cationic surfactants. The maximum value of contact angle corresponded to the organoclay obtained using di(hydrogenated tallow) ammonium chloride (DDA). The outcomes of this study are important and relevant to the preparation of effective organoclays for geotechnical, petroleum and polymer nanocomposite applications

Surfaces and Interfaces of Clay Minerals

This Special Issue is a collection of five original articles devoted to both experimental and theoretical studies of phenomena and processes occurring at surfaces of clay minerals and related materials [...

Iteration Scheme for Solving the System of Coupled Integro-Differential Equations for Excited and Ionized States of Molecular Systems

Investigation of the interaction of electromagnetic radiation with molecular systems provides most of the information on their structure and properties. Interpretation of experimental data is directly determined by the knowledge of the structure of energy levels and its change in the transition of these systems to an excited state. A key task of the methods for calculating the molecular orbitals of excited states is to accurately describe the emerging vacancies of the molecular core, leading to radial relaxation of the electron density. We propose an iterative scheme for solving a system of coupled integro-differential equations for obtaining molecular orbitals of electron configurations with excited/ionized deep and subvalent shells in a single-center representation. The numerical procedure of the iterative scheme is reduced to solving a boundary value problem based on a combination of the three-point difference scheme of Numerov and Thomas algorithm. To increase the rate of convergence of the computational procedure, an accurate account is taken of the behavior of the electron density near the nuclei of the molecular system. The realization of the algorithm of the computational scheme is considered on the example of a diatomic hydrogen fluoride molecule. The energy characteristics of the ground and ionized states of the molecule are estimated, and also the spatial distribution of the electron density is presented for the example of the σ-symmetry shell

Mid-Infrared Spectroscopic Assessment of Plasticity Characteristics of Clay Soils

This work presents a method to determine the plasticity of clay soils using Fourier transform mid-infrared (FT-MIR) spectroscopy. Samples of mono- and polymineral soils of varying water contents are studied. The FT-MIR results are compared with the results obtained from standard Russian and international methods for the plasticity range. The correlation between the consistency of clay soils, when displaying their plastic properties, and the position of the Si–O stretching band in the FT-MIR spectra is established. The possibility of, and interest in, determining the plasticity characteristics of clay soils using mid-infrared spectroscopy is demonstrated: it yields effectively higher precision results compared to standard test methods. It is shown that the method of IR spectroscopy allows the fixing of the start and the completion of the series of “phase transitions” of the soil in the plastic and liquid state. The significant effect of the concentration of non-clay minerals on the Si–O ν line is that a moisture content curve is noticed, which may help to predict the clay content of the soil without undertaking XRD analysis

Quantitative GPR inspection of quasi-homogeneous ground layers

This work covers methods of GPR monitoring of constructions that are quasi-homogeneous ground layers. The monitoring methods include the determination of complex dielectric permittivity and moisture of the construction layers of highways and railways. In order to obtain quantitative values of these parameters the GPR method is calibrated via the measurement of these quantities using the resonance method at frequencies close to the central frequency of the microwave radiation used

Mechanical behavior of ballasted railway track stabilized with polyurethane: A finite element analysis

Analysis of mechanical behavior of ballast shoulder of railway track reinforced by polyurethane binding agent has been performed by the method of finite-element simulation Limitation of the model of linear-elastic properties of geocomposite has been displayed. Dependence of elasticity modulus of geocomposite on deformation value has been suggested. Influence of penetration depth of polyurethane binding agent on behavior of railway track construction under different train loads has been studied

Mechanical behavior of ballasted railway track stabilized with polyurethane: A finite element analysis

Analysis of mechanical behavior of ballast shoulder of railway track reinforced by polyurethane binding agent has been performed by the method of finite-element simulation Limitation of the model of linear-elastic properties of geocomposite has been displayed. Dependence of elasticity modulus of geocomposite on deformation value has been suggested. Influence of penetration depth of polyurethane binding agent on behavior of railway track construction under different train loads has been studied