scholarly journals Simulation and Surface Topology of Activity of Pyrazoloquinoline Derivatives as Corrosion Inhibitor on the Copper Surfaces

2021 ◽  
Author(s):  
Razieh Razavi ◽  
Mahboobeh Zahedifar ◽  
Sayed Ali Ahmadi
Keyword(s):  
Metal Surface ◽  
Surface Density ◽  
Profile Analysis ◽  
Surface Topology ◽  
Bond Critical Point ◽  
Interaction Energies ◽  
Copper Metal ◽  
Chemical Thermodynamic ◽  
Copper Surfaces ◽  
Water Media

Abstract In the present study, interactions of pyrazolo [3,4-b]quinoline-3,5-dione derivatives on copper metal surface were considered using B3LYP/6-311 + + g(d,p) in water media and also interaction energies were simulated for all the chemical coordination’s of pyrazoloquinoline derivatives compounds. Moreover the original and novel results revealed that in all the chemical side effects and cases, pyrazoloquinoline derivatives compounds were located on the Cu metal surface. This shows that the most important desired direction is where the concentrated numbers of electron donor active atoms of inhibitor molecules interacted with the Cu metal surface atom. Furthermore the chemical Thermodynamic parameters were estimated for example: ∆G of chemical inhibitor complexes with the Cu metal surface. Density of the electron profile analysis and chemical electrostatic potential of nuclear charges in the molecule were applied to consider the nature of a number of probable interactions between Cu metal surface and inhibitors in terms of bond critical point (BCP). Finally chemical electronics parameters showed that the OH and NO2 pyrazoloquinoline derivatives have best interaction in chemical and surface media.

scholarly journals Simulation and surface topology of activity of pyrazoloquinoline derivatives as corrosion inhibitor on the copper surfaces

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Razieh Razavi ◽  
Savaş Kaya ◽  
Mahboobeh Zahedifar ◽  
Sayed Ali Ahmadi
Keyword(s):  
Metal Surface ◽  
Profile Analysis ◽  
Aqueous Media ◽  
Copper Surface ◽  
Molecular Structures ◽  
Surface Topology ◽  
Bond Critical Point ◽  
Inhibitor Molecule ◽  
Copper Surfaces ◽  
Inhibition Performance

AbstractIn the present study, corrosion inhibition performances of some pyrazolo [3,4-b] quinoline-3,5-dione derivatives against the corrosion of copper metal were investigated using B3LYP/6-311++g(d,p) calculation level in aqueous media. Additionally, interaction energies were calculated for all the pyrazoloquinoline derivatives compounds. In the calculations it is observed that studied molecules adsorb on metal surface with the help of electron donor heteroatoms in their molecular structures. Chemical thermodynamic parameters regarding the interaction between inhibitor molecule and copper surface were estimated and discussed. Density of the electron profile analysis and chemical electrostatic potential of nuclear charges in the molecule were applied to consider the nature of a number of probable interactions between Cu metal surface and inhibitors in terms of bond critical point (BCP). Calculated quantum chemical parameters showed that the pyrazoloquinoline derivatives including the OH and NO2 exhibit high inhibition performance.

scholarly journals Large Stabilization Effects by Intramolecular Beryllium Bonds in Ortho-Benzene Derivatives

Molecules ◽  
2021 ◽  
Vol 26 (11) ◽  
pp. 3401
Author(s):  
Tsai I-Ting ◽  
M. Merced Montero-Campillo ◽  
Ibon Alkorta ◽  
José Elguero ◽  
Manuel Yáñez
Keyword(s):  
Reaction Scheme ◽  
Binding Energies ◽  
Intramolecular Interactions ◽  
Isodesmic Reaction ◽  
Bond Critical Point ◽  
Interaction Energies ◽  
Benzene Derivatives ◽  
Covalent Interaction ◽  
Beryllium Bond ◽  
Donor And Acceptor

Intramolecular interactions are shown to be key for favoring a given structure in systems with a variety of conformers. In ortho-substituted benzene derivatives including a beryllium moiety, beryllium bonds provide very large stabilizations with respect to non-bound conformers and enthalpy differences above one hundred kJ·mol−1 are found in the most favorable cases, especially if the newly formed rings are five or six-membered heterocycles. These values are in general significantly larger than hydrogen bonds in 1,2-dihidroxybenzene. Conformers stabilized by a beryllium bond exhibit the typical features of this non-covalent interaction, such as the presence of a bond critical point according to the topology of the electron density, positive Laplacian values, significant geometrical distortions and strong interaction energies between the donor and acceptor quantified by using the Natural Bond Orbital approach. An isodesmic reaction scheme is used as a tool to measure the strength of the beryllium bond in these systems in terms of isodesmic energies (analogous to binding energies), interaction energies and deformation energies. This approach shows that a huge amount of energy is spent on deforming the donor–acceptor pairs to form the new rings.

Magnetic Anisotropy and Growth Texture in Co35Pd65 Films

1997 ◽  
Vol 475 ◽  
Author(s):  
S. U. Jen ◽  
J. Y. Huang ◽  
K. B. Huang
Keyword(s):  
Magnetic Anisotropy ◽  
Saturation Magnetization ◽  
Easy Axis ◽  
Profile Analysis ◽  
Surface Topology ◽  
Perpendicular Anisotropy ◽  
Atomic Force ◽  
Squareness Ratio ◽  
Out Of Plane ◽  
Pd Alloy

ABSTRACTPd-rich Co-Pd alloy films are well known to exhibit perpendicular anisotropy. In this study, Co35Pd65 films were made by the vapor deposition method. The thickness of the films ranged from 80 to 2000 Å. Following measurements were carried out on each film sample: the impurities and alloy compositions were checked by Auger depth profile analysis (AES), the surface topology was mapped out by an atomic force microscope (AFM), the structural analysis was done by using the X-ray diffractometer (XRD), and the magnetic properties, such as magnetic anisotropy and saturation magnetization, were measured by a SQUID magnetometer and/or a MOKE (using the longitudinal or polar effect) apparatus. Magnetic quantities, such as the out-of-plane (either hard or easy axis) squareness ratio Mr/Ms, saturation magnetization Ms, and anisotropy energy Ku, are closely related to the structural properties, such as the degree of (111) texture, grain size D, mode of growth (nucleation texture or growth texture), and impurities in films. The emphasis is placed on the thickness dependence of these quantities, and the interrelationship among them.

scholarly journals Atomic Scale Insight into Corrosion Inhibition: DFT Study of 2-Mercaptobenzimidazole on Locally De-Passivated Copper Surfaces

2021 ◽  
Author(s):  
Fatah Chiter ◽  
Dominique Costa ◽  
Vincent Maurice ◽  
Philippe Marcus
Keyword(s):  
Metal Surface ◽  
Barrier Properties ◽  
Copper Surface ◽  
Atomic Scale ◽  
Localized Corrosion ◽  
Oxide Surface ◽  
Organic Film ◽  
Copper Surfaces ◽  
Significant Difference ◽  
Key Factor

Abstract A key factor for effective inhibition by organic molecules of the initiation of localized corrosion by pitting is their ability to form a protective organic film in locally de-passivated zones exposing the bare metal next to the oxide-covered surface. Herein, based on quantum chemical DFT calculations, we study the chemistry of the interface between 2-mercaptobenzimidazole (MBI) and a copper surface partially covered by a Cu2O passive oxide film. The results show the adaptability of the molecule to adsorb strongly on the different zones, oxide or metal, of a locally de-passivated surface. However, differences in the local adsorption configurations, involving covalent bonding with H-bonding depending on oxide or metal and on conformer, thione or thiolate, lead to the formation of an inhomogeneous organic film. Increasing order of local adsorption strength is oxide walls < metal surface < oxide surface < oxide edges for the thione species, whereas there is no significant difference of local adsorption strength for the thiolate species. Our results suggest that both species of MBI can heal the oxygen and copper low coordinated sites as well as can protect the exposed metal surface, thus enhancing the barrier properties of the passivated surface even when locally defective.

Molecular Dynamics Simulation of Adsorption Process of Anti-Corrosion Additives on Copper and Oxidized Copper Surfaces

2018 ◽  
Author(s):  
Kohei Nishikawa ◽  
Hirotoshi Akiyama ◽  
Kazuhiro Yagishita ◽  
Hitoshi Washizu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Real Time ◽  
Metal Surface ◽  
Adsorption Process ◽  
Molecular Level ◽  
Dynamics Simulation ◽  
Copper Corrosion ◽  
Copper Surfaces ◽  
Level 2

Newly formed metal surface is often unstable and becomes stable when it is terminated with another molecule, but the original color and properties may be diminished when it is covered with oxygen or gasses in atmosphere. Anti-copper-corrosion additives adsorb onto the surface of copper and it is used in order to prevent this phenomena and save copper’s color and properties [1]. There are few molecule findings about anti-copper-corrosion additive, however, and the mechanism of adsorbtion onto the surface of cupper and prevent corrosion. Recently, real-time instrumentation technique using Otto-SPR was proposed, and it is becoming possible to observe how additives adsorb onto the surface in molecular level [2].

Achieving Ultra-Omniphilic Wettability on Copper Using a Facile, Scalable, Tuned Bulk Micromanufacturing Approach

2017 ◽  
Vol 5 (3) ◽  
Author(s):  
Nicholas Clegg ◽  
Krishna Kota ◽  
Xin He ◽  
Sean Ross
Keyword(s):  
Contact Angle ◽  
Water Droplet ◽  
Copper Surface ◽  
Surface Topology ◽  
Length Scales ◽  
Copper Surfaces ◽  
Practical Applications ◽  
Wetting Ability ◽  
Paper Towel

Altering the wetting characteristics of copper will positively impact numerous practical applications. The contact angle (CA) of a water droplet on the polished copper surface is usually between 70 deg and 80 deg. This paper discusses a facile, scalable, tuned bulk micromanufacturing approach for altering the surface topology of copper concomitantly at the micro- and nano-length scales, and thus significantly influence its wetting characteristics. The resultant copper surfaces were found to be robust, nontoxic, and exhibited ultra-omniphilicity to various industrial liquids. This extreme wetting ability akin to a paper towel (CA of zero for multiple liquids) was achieved by tuning the bulk micromanufacturing process to generate connected hierarchical micro- and nano-roughness with nanocavities within the embryos of microcavities. With an adsorbed coating of ester, the same ultra-omniphilic copper surfaces were found to exhibit robust super-hydrophobicity (CA ∼ 152 deg for water).

scholarly journals Characterization of Corrosive Bacterial Consortia Isolated from Water in a Cooling Tower

2014 ◽  
Vol 2014 ◽  
pp. 1-11 ◽  
Author(s):  
Rajasekar Aruliah ◽  
Yen-Peng Ting
Keyword(s):  
Metal Surface ◽  
Pitting Corrosion ◽  
Cooling Tower ◽  
Bacterial Species ◽  
Rrna Gene ◽  
Copper Metal ◽  
Bacterial Consortia ◽  
Weight Loss Method ◽  
Loss Method ◽  
Cultivation Techniques

An analysis of a culturable corrosive bacterial community in water samples from a cooling tower was performed using traditional cultivation techniques and its identification based on 16S rRNA gene sequence. Seven aerobic bacterial species were identified: Pseudomonas putida ARTYP1, Pseudomonas aeruginosa ARTYP2, Massilia timonae ARTYP3, Massilia albidiflava ARTYP4, Pseudomonas mosselii ARTYP5, Massilia sp. ARTYP6, and Pseudomonas sp. ARTYP7. Although some of these species have commonly been observed and reported in biocorrosion studies, the genus Massilia is identified for the first time in water from a cooling tower. The biocorrosion behaviour of copper metal by the new species Massilia timonae ARTYP3 was selected for further investigation using a weight loss method, as well as electrochemical and surface analysis techniques (SEM, AFM, and FTIR). In contrast with an uninoculated system, thin bacterial biofilms and pitting corrosion were observed on the copper metal surface in the presence of M. timonae. The use of a biocide, bronopol, inhibited the formation of biofilm and pitting corrosion on the copper metal surface.

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