Water partitioning in “dry” poly(ethylene oxide) alcohol (CmEn) nonionic surfactant—a proton NMR study

Hoffmann, Markus M.; Bennett, Megan; Fox, Jack D.; Wyman, Donald P.

doi:10.1016/j.jcis.2005.02.044

Cited by 13 publications

(21 citation statements)

References 16 publications

(23 reference statements)

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“…Recent NMR data suggests that water readily partitions into the ethoxy layer of the ethoxylated C8-C10 alcohol aggregates at very low water/surfactant molar ratios. 52 An earlier all-atom simulation study using the CHARMM force field revealed that each carbon atom in the SDS chain is solvated by 0.1 water molecules on average. 4,53 Considering the short simulation length in that study (120 ps), the actual hydration number may be even larger.…”

Section: Discussionmentioning

confidence: 99%

Molecular dynamics simulations of ionic and nonionic surfactant micelles with a generalized born implicit‐solvent model

et al. 2011

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In recent years, all-atom and coarse-grained models have been developed and applied to simulations of micelles and biological membranes. Here, we explore the question of whether a combined all-atom representation of surfactant molecules and continuum description of solvent based on the generalized Born model can be used to study surfactant micelles. Specifically, we report the parameterization of the GBSW model with a surface-area dependent nonpolar solvation energy term for dodecyl sulfate, dodecyl tetramethylammonium, and dodecyl triethyleneglycol ether molecules. In the parameterization procedure,the atomic Born radii were derived from the radial distribution functions of solvent charge and refined targeting the potential of mean force of dimer interactions from explicit-solvent simulations. The optimized radii were then applied in molecular dynamics simulations of the ionic and nonionic micelles.We found that the micelles are stable but more compact and rigid than in explicit solvent as a consequence of the drastic reduction in solvation and mobility of surfactant monomers within the micelle. Based on these data and our previous work, we suggest that in addition to a more accurate description of the nonpolar solvation energy, the ruggedness in the short-range interactions due to solvent granularity is a critical feature that needs to be taken into account to accurately model processes such as micelle formation and protein folding in implicit solvent. Finally, the explicit-solvent data presented here offers new insights into different conformational behavior of ionic and nonionic micelles which is valuable for understanding hydrophobic assemblies and of interest to the detergent industry.

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Section: Discussionmentioning

confidence: 99%

Molecular dynamics simulations of ionic and nonionic surfactant micelles with a generalized born implicit‐solvent model

et al. 2011

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“…Structural evolutions, modifications of intramolecular or intermolecular interactions (such as hydration), and subsequent changes in macroscopic properties have been evidenced by IR [1,3,4] and NMR [1,2,5,6] investigations and ultrasonic and photocorrelation spectroscopy experiments [1]. The factors leading to these evolutions are mainly polymer concentration [3][4][5][6] and temperature [1,2].…”

Section: Introductionmentioning

confidence: 99%

“…The factors leading to these evolutions are mainly polymer concentration [3][4][5][6] and temperature [1,2]. The coupling of molecular dynamic simulations [7] with spectroscopic data has produced more accurate images of PEG intramolecular configuration and of the resulting intermolecular arrangements as a function of temperature and concentration in water.…”

Section: Introductionmentioning

confidence: 99%

PEG400 novel phase description in water

Derkaoui

Said

Grohens

et al. 2007

Journal of Colloid and Interface Science

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“…In anhydrous surfactants, the hydrophobic and hydrophilic moieties align . In linear non-branched surfactants, this results in a lamellar phase, where the hydroxyl functional groups or ethoxy oxygens of adjacent molecules are in close proximity .…”

Section: Discussionmentioning

confidence: 99%

“…Single water molecules from the surrounding air absorbed in this lamellar phase can cross-link two adjacent oxygen atoms. However, the probability for a water molecule to settle far away from the alkyl chain is higher than to interact with oxygens close to the lipophilic domain . One water molecule attached to the facing ends of the polar chains is required per two surfactant molecules to totally cross-link the network.…”

Section: Discussionmentioning

confidence: 99%

Water Sorption Isotherms of Surfactants: A Tool To Evaluate Humectancy

Asmus

Popp

Friedmann

et al. 2016

J. Agric. Food Chem.

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Fundamental experimental data for moisture absorption of non-ionic polydisperse surfactants with differing ethylene oxide (EO) content and variable aliphatic portions were measured at relative humidities between 0 and 95% at 25 °C. Remarkable differences in moisture absorption were observed between surfactant classes but also within one series of surfactants differing in either EO content or the long-chain aliphatic fraction. Both the EO units as well as the entire molecular structure, including also the lipophilic domain, were discussed to account for the humectant activity of surfactants. Water sorption isotherms showed an exponential shape, which was argued to be associated with the formation of a "free" water domain. These humectant properties might be relevant to the behavior of a foliar-applied spray droplet of agrochemical formulation products because the uptake of active ingredients will be enhanced as a result of deferred crystal precipitation.

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Water partitioning in “dry” poly(ethylene oxide) alcohol (CmEn) nonionic surfactant—a proton NMR study

Cited by 13 publications

References 16 publications

Molecular dynamics simulations of ionic and nonionic surfactant micelles with a generalized born implicit‐solvent model

Molecular dynamics simulations of ionic and nonionic surfactant micelles with a generalized born implicit‐solvent model

PEG400 novel phase description in water

Water Sorption Isotherms of Surfactants: A Tool To Evaluate Humectancy

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