Estimation of critical micelle concentration of anionic surfactants with QSPR approach

Li, Xuefeng; Zhang, Gaoyong; Dong, Jianfeng; Zhou, Xiaohai; Yan, Xiaoci; Luo, Mingbiao

doi:10.1016/j.theochem.2004.08.039

Cited by 43 publications

(33 citation statements)

References 29 publications

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“…The production of LAS from linear alkylbenzene (LAB) depends on the quality of LAB [19]; the isomer having the best surfactant properties, i.e. the lowest CMC, is that for which the benzenesulfonate group is grafted on to the third carbon of the alkyl chain [20]. The CMC value of the surfactant mixture used in this study was determined with a tensiometer (3S, GBX Instruments) at room temperature (24°C) in different electrolytes.…”

Section: Reagents and Surface Tension Measurementsmentioning

confidence: 99%

Electrochemical mineralization of sodium dodecylbenzenesulfonate at boron doped diamond anodes

2007

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Results are reported of the electrochemical oxidation of sodium dodecylbenzenesulfonate (SDBS), a common surfactant, at boron-doped diamond anodes. The measured critical micelle concentration (CMC) for SDBS in water at 24°C was almost 150 mg dm -3 , but this decreased to almost 30 mg dm -3 in 0.1 M sodium sulfate. Cyclic voltammetry of a boron doped diamond (BDD) electrode in aqueous SDBS solutions exhibited oxidation current densities at very positive potentials; however, solutions of monomers at concentrations

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Section: Reagents and Surface Tension Measurementsmentioning

confidence: 99%

Electrochemical mineralization of sodium dodecylbenzenesulfonate at boron doped diamond anodes

2007

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“…In the present study, the highest concentrations of 2 4 SO − , 3 NO − and Cl − in household dust were found at the urban areas followed by the residential areas (Tables 2-4). This may be due to the presence of internal sources such as, smoking and cooking activities beside high traffic volume in urban areas which added much more to the indoor levels [52] [65]. In addition, the highest concentration of 4 …”

Section: Spatial Variations Of Anions and Cations In Household Dustmentioning

confidence: 99%

Chemical Composition, Characterization and Factors Affecting Household Dust (<20 µm) in Greater Cairo, Egypt

Hassan¹,

El–Abssawy²,

Khoder³

2015

OJAP

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Adverse health and environmental effects of household dust are derived from their chemical composition and properties. In this study, household, stairs and entryway dust (<20 µm) samples from homes located in urban, residential and residential near to industrial area in Greater Cairo during summer 2013 were collected to study their chemical composition, characterization and factors affecting them. Results indicate that the levels of measured anions and cations were higher in the household compared to stairs and entryway dust. The highest concentration of

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“…Both of these QSPR models were obtained using MLR approach over a set of descriptors based on molecular topology and constitution. Apart from the work of Anoune et al [91], QSPR models intended to the CMC prediction were trained over specific chemical families that are: nonionic [89,[92][93][94][95][96][97][98], cationic [99][100][101], and anionic [90,94,[102][103][104][105][106][107] surfactants. Table 1 presents statistical coefficients of QSPR models listed in the literature.…”

Section: Cmc Predictionmentioning

confidence: 99%

Prediction of Surfactants’ Properties using Multiscale Molecular Modeling Tools: A Review

Creton

Nieto‐Draghi

Pannacci

2012

Oil Gas Sci. Technol. – Rev. IFP Energies nouvelles

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Oil & Gas Science and Technology -Rev. IFP Energies nouvelles, Vol. 67 (2012), No. 6, pp. 969-982 Copyright c 2013, IFP Energies nouvelles DOI: 10.2516 Prediction of Surfactants' Properties using Multiscale Molecular Modeling Tools: A Review B. Creton, C. Nieto-Draghi and N. Pannacci Bois-Préau, 92852 Rueil-Malmaison -France e-mail: benoit.creton@ifpen.fr -carlos.nieto@ifpen.fr -nicolas.pannacci@ifpen.fr Résumé -Prédiction de propriétés des tensioactifs à l'aide d'outils de modélisation moléculaire : une revue -Une des voies possibles de récupération assistée du pétrole, l'EOR (Enhanced Oil Recovery), consiste en l'injection d'un fluide ASP (Alkaline/Surfactant/Polymer) dans le réservoir dans le but de déplacer le pétrole piégé vers le puits de production. La conception et/ou l'optimisation de mélanges ASP, de tensioactifs ou de mélanges de tensioactifs est donc d'un intérêt premier pour améliorer l'efficacité d'un tel procédé. Les codes de simulation moléculaire développés et largement validés durant ces dernières décennies apparaissent comme des outils incontournables pour la compréhension des effets microscopiques, la prédiction de propriétés de tensioactifs complexes ou encore l'optimisation des structures voire de la composition de mélanges de tensioactifs. Dans cet article, nous présentons une revue des travaux de la littérature sur le potentiel de diverses techniques de simulation moléculaire pour la prédiction de propriétés structurales ou thermophysiques des tensioactifs. Les techniques de simulation auxquelles nous nous sommes intéressés sont la dynamique moléculaire (MD), les simulations Monte Carlo (MC), la dissipative particle dynamics (DPD) ainsi que des approches statistiques faisant un lien direct entre structure et propriété (QSPR, pour Quantitative Structure-Property Relationship). IFP Energies nouvelles, 1-4 Avenue de Abstract -Prediction of Surfactants' Properties using Multiscale Molecular Modeling Tools: A Review -During one of the existing Enhanced Oil Recovery (EOR) procedures, a mixture of Alkaline/Surfactant/Polymer (ASP) is injected into wells in order to INTRODUCTIONThe actual capacity of oil extraction still remains limited and can be roughly estimated to 30-60%, or more, of the reservoir's original oil within the considered field [1]. The production process is typically split into tree distinct phases: -the primary recovery which is the consequence of natural effects such as the pressure of the reservoir; -the secondary recovery which consists in injecting water or gas to move the oil to the wellbore; -the tertiary recovery or Enhanced Oil Recovery (EOR), which gathers techniques such as thermal recovery, chemical or microbial injection [2][3][4]. The chemical injection technique can involve combinations of Alkaline/Surfactant/Polymer (ASP) in which the alkali reacts with some of the crude oil components decreasing the water/oil InterFacial/surface Tension (IFT) [5]. Surfactants are used to reduce the water/oil IFT and the role of Multiscale molecular modeling tools from qua...

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Estimation of critical micelle concentration of anionic surfactants with QSPR approach

Cited by 43 publications

References 29 publications

Electrochemical mineralization of sodium dodecylbenzenesulfonate at boron doped diamond anodes

Electrochemical mineralization of sodium dodecylbenzenesulfonate at boron doped diamond anodes

Chemical Composition, Characterization and Factors Affecting Household Dust (<20 µm) in Greater Cairo, Egypt

Prediction of Surfactants’ Properties using Multiscale Molecular Modeling Tools: A Review

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Estimation of critical micelle concentration of anionic surfactants with QSPR approach

Cited by 43 publications

References 29 publications

Electrochemical mineralization of sodium dodecylbenzenesulfonate at boron doped diamond anodes

Electrochemical mineralization of sodium dodecylbenzenesulfonate at boron doped diamond anodes

Chemical Composition, Characterization and Factors Affecting Household Dust (&lt;20 &#181;m) in Greater Cairo, Egypt

Prediction of Surfactants’ Properties using Multiscale Molecular Modeling Tools: A Review

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Chemical Composition, Characterization and Factors Affecting Household Dust (<20 µm) in Greater Cairo, Egypt