Monte Carlo Study of Chemically Associating Polymerizing Two-Dimensional Fluids

Duda, Yurij; Trokhymchuk, Andrij; Sokołowski, Stefan; Pizio, Orest

doi:10.1006/jcis.1997.5088

Cited by 8 publications

(4 citation statements)

References 29 publications

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“…The local density is a convenient quantitative characteristics of the self-arrangement of an inhomogeneous fluid in the molecular layer parallel to the substrate surface. 26,44,50 The sharp and high peaks observed in the immediate vicinity of the substrate reflect a well-localized first layer for CI head and tail chain beads. The inset in Figure 6c presents the adsorption isotherms of solvent particles at three different tail chain lengths, m T ) 6, 7, and 8.…”

Section: Simulation Resultsmentioning

confidence: 90%

“…We define Γ( x ), as follows, Some representative results for the local density distributions of the CI and solvent components are plotted in Figure , as a function of distance from the left wall at three values of tail chain lengths. The local density is a convenient quantitative characteristics of the self-arrangement of an inhomogeneous fluid in the molecular layer parallel to the substrate surface. ,, …”

Section: Simulation Resultsmentioning

confidence: 99%

“…This provides a useful way to elucidate the important factors affecting a particular phenomenon, such as corrosion. 15,[22][23][24][25][26] A systematic study of two full series of imidazolinic and amidic precursors as new prototypes of CIs is herein developed. These compounds were selected, synthesized, characterized, and evaluated based on theoretical calculations due to their molecular analogy with previously tested CI imidazolines.…”

Section: Introductionmentioning

confidence: 99%

“…instead of the detailed chemical structure and more robust physicochemical data. This provides a useful way to elucidate the important factors affecting a particular phenomenon, such as corrosion. ,− …”

Section: Introductionmentioning

confidence: 99%

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Corrosion Inhibitors: Design, Performance, and Computer Simulations

et al. 2005

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The development of a methodology to predict the performance of a corrosion inhibitor (CI) using specific types of modeled and experimental surfaces and their subsequent estimation is presented. For previously reported imidazoline CIs, the theoretical partition coefficients and molecular volumes were calculated, providing a guide for molecular engineering of new imidazolines. The new CIs, N-[2-(2-alkyl-4,5-dihydroimidazol-1-yl)ethyl]alkylamides and N-[2-(2-alkyloylaminoethylamino)ethyl]alkylamides, were designed, prepared, and their theoretical partition coefficients and molecular volumes calculated. These indexes were correlated between tested and prototype CIs to select the best ones for the corrosion inhibition tests. The inhibition efficiencies were measured through potentiodynamic polarization curves (PPC), linear polarization resistance (LPR), and weight loss measurements (WLM) for SAE-1010 and SAE-1018 steels. The leading molecules were 1-(2-decylaminoethyl)-2-decylimidazoline and 1-(2-dodecylaminoethyl)-2-dodecylimidazoline with WLM efficiencies (steel 1010), of 62.8 and 78.9%, respectively. The efficiencies for the PPC/LPR tests (steel 1018) were 97 and 94%. To understand the mechanism of action of CIs, a simple model is suggested for the growth of self-assembled monolayers of CIs on a crystalline substrate. This model takes into account the amphiphilic nature of the inhibitor molecule on the adsorption process. Despite the simplicity of the model, the Monte Carlo simulations reproduce qualitatively many of the experimentally observed features involved in the formation of monolayers and provide a tentative explanation for the mechanism of corrosion inhibition.

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Section: Simulation Resultsmentioning

confidence: 90%