Journal ArticleDOI
Synergistic effect between 2-oleyl-1-oleylamidoethyl imidazoline ammonium methylsulfate and halide ion by molecular dynamics simulation
TLDR
In this paper, the effects of diffusion coefficient, fractional free volume, self-diffusion coefficient and interaction energy on the synergistic inhibition mechanism of three inhibitor membranes, including ODDCl −, ODDBr − and ODDI −, were investigated.About:
This article is published in Computational and Theoretical Chemistry.The article was published on 2013-07-01. It has received 54 citations till now.read more
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Comprehensive investigation of steel corrosion inhibition at macro/micro level by ecofriendly green corrosion inhibitor in 15% HCl medium.
Ambrish Singh,K.R. Ansari,Dheeraj Singh Chauhan,Mumtaz A. Quraishi,Hassane Lgaz,Ill-Min Chung +5 more
TL;DR: The present study aims at the synthesis of environmentally benign corrosion inhibitor, namely 2-amino-4-(5-hydroxy-3-methyl-1H-pyrazole-4-yl)-4H-chromene- 3-carbonitrile (PCP), and corrosion inhibition evaluation for N80 steel in 15% HCl.
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Molecular dynamics and Monte Carlo simulations as powerful tools for study of interfacial adsorption behavior of corrosion inhibitors in aqueous phase: A review
Chandrabhan Verma,Hassane Lgaz,Hassane Lgaz,Dakeshwar Kumar Verma,Eno E. Ebenso,Indra Bahadur,Mumtaz A. Quraishi +6 more
TL;DR: In this paper, a review article features the collection of some major publications in which interactions of inhibitors with metal surfaces have been discussed using molecular dynamics (MD) and Monte Carlo (MC) simulations along with other commonly employed techniques.
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Effect of halide ions on the corrosion inhibition efficiency of different organic species – A review
TL;DR: In this paper, the influence of halide ions (Cl−, Br−, I−) on the corrosion inhibition efficiencies of various organic-type inhibitors including polymers, natural products of plant origin, organic dyes, surfactants, drugs etc.
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Correlated experimental and theoretical study on inhibition behavior of novel quinoline derivatives for the corrosion of mild steel in hydrochloric acid solution
Hassane Lgaz,Hassane Lgaz,Rachid Salghi,K. Subrahmanya Bhat,Abdelkarim Chaouiki,Abdelkarim Chaouiki,Shubhalaxmi,Shehdeh Jodeh +7 more
TL;DR: In this article, the corrosion inhibition properties of three quinoline derivatives namely, 2,6-dichloroquinoline-3-carbaldehyde (QA-1), 2,chloro-6-nitroquinoline -3-caraldehyde, and 2, 6-Dichlorosinoline-8-nitrogen-3 carbaldehyde (2,6Dichlinoline-7 carbaldehyde) for mild steel in 1.0 M HCl at 303 K were studied by using electrochemical techniques, the density functional theory and molecular dynamic
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Molecular dynamics simulation of inhibition mechanism of 3,5-dibromo salicylaldehyde Schiff’s base
TL;DR: In this paper, the authors used a molecular dynamics simulation method to investigate the absorption behavior, inhibition mechanisms on Fe (1 − 0 − 0) surface in aqueous solution and diffusion behavior of H 3 O +, Cl − and H 2 O in three different base inhibitor films, including 3,5-dibromo salicylaldehyde-2-pyridinecarboxylic acid hydrazide (L1), 3, 5-Dibromosylaldehyde]-2-thiol-phenecarboxyl acid hydride hydraz
References
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Molecular dynamics with coupling to an external bath.
TL;DR: In this paper, a method is described to realize coupling to an external bath with constant temperature or pressure with adjustable time constants for the coupling, which can be easily extendable to other variables and to gradients, and can be applied also to polyatomic molecules involving internal constraints.
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Molecular dynamics simulations at constant pressure and/or temperature
TL;DR: In this paper, it is shown that time averages of properties of the simulated fluid are equal to averages over the isoenthalpic-isobaric, canonical, and isothermal-isboric ensembles.
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COMPASS: An ab Initio Force-Field Optimized for Condensed-Phase ApplicationsOverview with Details on Alkane and Benzene Compounds
TL;DR: In this paper, a general all-atom force field for atomistic simulation of common organic molecules, inorganic small molecules, and polymers was developed using state-of-the-art ab initio and empirical parametrization techniques.
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The use of quantum chemical methods in corrosion inhibitor studies
TL;DR: In this paper, a review of quantum chemical methods for corrosion inhibitor studies is presented, with a concise summary of the most used quantum chemical parameters and methods and then summarizes the results of research articles in corrosion science over the past 20 years.
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Inhibition of mild steel corrosion in acidic medium using synthetic and naturally occurring polymers and synergistic halide additives
TL;DR: In this article, the corrosion inhibition of mild steel in H2SO4 in the presence of gum arabic (GA) and polyethylene glycol (PEG) was studied using weight loss, hydrogen evolution and thermometric methods at 30-60 °C.