Corrosion study of copper in aqueous sulfuric acid solution in the presence of (2E,5E)-2,5-dibenzylidenecyclopentanone and (2E,5E)-bis[(4-dimethylamino)benzylidene]cyclopentanone: Experimental and theoretical study

Abstract

The corrosion behavior of copper in 0.1 M aqueous sulfuric acid medium has been studied using potentiodynamic polarization measurements, quantum chemical calculations, and molecular dynamic simulations in the presence and absence of (2E,5E)-2,5-dibenzylidenecyclopentanone (M1) and (2E,5E)-bis[(4-dimethylamino)benzylidene]cyclopentanone (M2). The compounds were freshly prepared in high yields via the Claisen–Schmidt reaction between the cyclopentanone and the corresponding aryl aldehyde. The results from the potentiodynamic measurements imply that M1 and M2 act as mixed inhibitors due to their adsorption on the copper surface. The more pronounced corrosion inhibition performance of the M2 molecule in comparison to M1 was related to the fact that this molecule contains two basic nitrogen atoms (in 4-dimethylamino group).

Cellulose-Based Hectocycle Nanopolymers: Synthesis, Molecular Docking and Adsorption of Difenoconazole from Aqueous Medium

“…One of the most abundant biological and renewable materials worldwide is cellulose, which can be used as an industrial feedstock for many derivatives and in an unlimited number of applications. Additionally, cellulose with modified surface is considered of great interest as it has many commercial applications [ 21 , 22 , 23 , 24 , 25 , 26 , 27 , 28 , 29 ]. This study aims to purify water from difenoconazole persistent pesticide using cellulose nanocrystalline cross-linked with 2,6-pyridine dicarbonyl dichloride (Cell-X) and cellulose derivatized with the heterocyclic compound 2-furan carbonyl chloride (Cell-D).…”

Ab Inito Exploration of Nanocars as Potential Corrosion Inhibitors

“…In the Figure 7 are illustrated the last configurations of inhibitors on iron surface. It is accepted that the peak presence in the RDF graph at the distance from 1 and 3.5 Å from the surface plane of the metal and the atom of the inhibitor represents a firm confirmation that chemisorption takes place, while for the physisorption process the RDF peaks estimated at larger distances (usually greater than 3.5 Å) [36,40,42,67,[71][72][73] [59]. The RDF of the nitrogen and oxygen atoms (Figure 8) for the NanoCars is under 3.4 Å approving a chemisorption of these molecules on the metal surface.…”

“…The energy minima were assured by performing a vibrational analysis to test for the nonexistence of imaginary frequencies [57] [58] . The MD is fulfilled under NVT ensemble [59] at 25 ͦ C via 1 fs time step and a total simulation time of 0.3 ns [33,36,42,49,60]. The temperature control is realized using the Berendsen thermostat MD [5].…”

Experimental and Theoretical Approach of Evaluating Chitosan Ferulic Acid Amide As An Effective Corrosion Inhibitor

“…The interaction of the FCS and FCS-H+ onto the Fe (110) surface offers a mean to calculate the adsorption energetics of this adsorption process. Quantitatively, this is done by calculating the adsorption energy (Eads) using the following equation (Mehmeti and Berisha 2017;Dagdag et al 2019bDagdag et al , 2020cHsissou et al 2019aHsissou et al , 2020aEl Arrouji et al 2020;Rbaa et al 2020b, a;Thaçi et al 2020;Jessima et al 2020a): S1) is presented in Fig 19. A modest method to attain the information vis-à-vis the adsorption process is to use the RDF peak appearance distance (Berisha 2020;Dagdag et al 2020d, e;El Arrouji et al 2020;Rbaa et al 2020b).…”