Reversible and Irreversible Adsorption Energetics of Poly(ethylene glycol) and Sorbitan Poly(ethoxylate) at a Water/Alkane Interface

Langmuir

Volumn 31, Issue 27, 2015, Pages 7503-7511

  Huston, Kyle J ^a   Larson, Ronald G ^a  

^a UNIVERSITY OF MICHIGAN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALCOHOLS; ETHYLENE GLYCOL; FREE ENERGY; HYDROPHOBICITY; MOLECULES; OLIGOMERS; POLYETHYLENE GLYCOLS; POLYETHYLENE OXIDES; POLYOLS;

ADSORPTION FREE ENERGY; HYDROPHOBIC INTERFACE; INTERFACIAL POTENTIAL; IRREVERSIBLE ADSORPTION; PRESSURE-AREA ISOTHERMS; REACTION COORDINATES; REVERSIBLE ADSORPTION; WEIGHTED HISTOGRAM ANALYSIS METHOD;

ADSORPTION;

EID: 84945368140     PISSN: 07437463     EISSN: 15205827     Source Type: Journal    
DOI: 10.1021/acs.langmuir.5b00398     Document Type: Article

References (42)

1. National Research Council. Oil Spill Dispersants: Efficacy and Effects; The National Academies Press: Washington, DC, 2005.
2. Pilpel, N.; Rabbani, M. E. Formation of Liquid Crystals in Sunflower Oil in Water Emulsions J. Colloid Interface Sci. 1987, 119 (2) 550-558
3. Boyd, J.; Parkinson, C.; Sherman, P. Factors Affecting Emulsion Stability, and the HLB Concept J. Colloid Interface Sci. 1972, 41 (2) 359-370
4. Brochu, C.; Pelletier, E.; Caron, G.; Desnoyers, J. E. Dispersion of Crude Oil in Seawater: The Role of Synthetic Surfactants Oil Chem. Pollut. 1986, 3 (4) 257-279
5. Riehm, D. A.; McCormick, A. V. The Role of Dispersants' Dynamic Interfacial Tension in Effective Crude Oil Spill Dispersion Mar. Pollut. Bull. 2014, 84 (1-2) 155-163
6. Anna, S. L.; Mayer, H. C. Microscale Tipstreaming in a Microfluidic Flow Focusing Device Phys. Fluids 2006, 18 (12) 121512
7. Reichert, M. D.; Walker, L. M. Interfacial Tension Dynamics, Interfacial Mechanics, and Response to Rapid Dilution of Bulk Surfactant of a Model Oil-Water-Dispersant System Langmuir 2013, 29 (6) 1857-1867
8. Ayorinde, F. O.; Gelain, S. V.; Johnson, J. H.; Wan, L. W. Analysis of Some Commercial Polysorbate Formulations Using Matrix-Assisted Laser Desorption/ionization Time-of-Flight Mass Spectrometry Rapid Commun. Mass Spectrom. 2000, 14 (22) 2116-2124
9. Farkas, L.; Morgós, J.; Sallay, P.; Rusznák, I.; Bartha, B.; Veress, G. Determination of Molar Mass Distribution of Alkyl Polyethylene Glycol Ethers J. Am. Oil Chem. Soc. 1981, 58 (5) 650-655
10. Johnson, A. E., Jr.; Geissler, P. R.; Talley, L. D. Determination of Relative Ethoxylation Rate Constants from Supercritical Fluid Chromatographic Analysis of Ethoxylated Alcohols J. Am. Oil Chem. Soc. 1990, 67 (2) 123-131
11. Fuchs, P. F. J.; Hansen, H. S.; Hünenberger, P. H.; Horta, B. A. C. A GROMOS Parameter Set for Vicinal Diether Functions: Properties of Polyethyleneoxide and Polyethyleneglycol J. Chem. Theory Comput. 2012, 8 (10) 3943-3963
12. Lee, H.; de Vries, A. H.; Marrink, S.-J.; Pastor, R. W. A Coarse-Grained Model for Polyethylene Oxide and Polyethylene Glycol: Conformation and Hydrodynamics J. Phys. Chem. B 2009, 113 (40) 13186-13194
13. Rossi, G.; Fuchs, P. F. J.; Barnoud, J.; Monticelli, L. A Coarse-Grained MARTINI Model of Polyethylene Glycol and of Polyoxyethylene Alkyl Ether Surfactants J. Phys. Chem. B 2012, 116 (49) 14353-14362
14. Tang, X.; Huston, K. J.; Larson, R. G. Molecular Dynamics Simulations of Structure-Property Relationships of Tween 80 Surfactants in Water and at Interfaces J. Phys. Chem. B 2014, 118 (45) 12907-12918
15. Lee, H.; Venable, R. M.; MacKerell, A. D., Jr.; Pastor, R. W. Molecular Dynamics Studies of Polyethylene Oxide and Polyethylene Glycol: Hydrodynamic Radius and Shape Anisotropy Biophys. J. 2008, 95 (4) 1590-1599
16. Israelachvili, J. The Different Faces of Poly(ethylene Glycol) Proc. Natl. Acad. Sci. U.S.A. 1997, 94 (16) 8378-8379
17. Won, Y.-Y.; Davis, H. T.; Bates, F. S.; Agamalian, M.; Wignall, G. D. Segment Distribution of the Micellar Brushes of Poly(ethylene Oxide) via Small-Angle Neutron Scattering J. Phys. Chem. B 2000, 104 (30) 7134-7143
18. Skaug, M. J.; Mabry, J. N.; Schwartz, D. K. Single-Molecule Tracking of Polymer Surface Diffusion J. Am. Chem. Soc. 2014, 136 (4) 1327-1332
19. Duncan, S. L.; Larson, R. G. Comparing Experimental and Simulated Pressure-Area Isotherms for DPPC Biophys. J. 2008, 94 (8) 2965-2986
20. Adhangale, P. S.; Gaver, D. P. Equation of State for a Coarse-Grained DPPC Monolayer at the Air/water Interface Mol. Phys. 2006, 104 (19) 3011-3019
21. Klauda, J. B.; Wu, X.; Pastor, R. W.; Brooks, B. R. Long-Range Lennard-Jones and Electrostatic Interactions in Interfaces: Application of the Isotropic Periodic Sum Method J. Phys. Chem. B 2007, 111 (17) 4393-4400
22. Kaznessis, Y. N.; Kim, S.; Larson, R. G. Simulations of Zwitterionic and Anionic Phospholipid Monolayers Biophys. J. 2002, 82 (4) 1731-1742
23. Howes, A. J.; Radke, C. J. Monte Carlo Simulations of Lennard-Jones Nonionic Surfactant Adsorption at the Liquid/Vapor Interface Langmuir 2007, 23 (4) 1835-1844
24. Howes, A. J.; Radke, C. J. Monte Carlo Simulation of Mixed Lennard-Jones Nonionic Surfactant Adsorption at the Liquid/Vapor Interface Langmuir 2007, 23 (23) 11580-11586
25. Wang, S.; Larson, R. G. Coarse-Grained Molecular Dynamics Simulation of Self-Assembly and Surface Adsorption of Ionic Surfactants Using an Implicit Water Model Langmuir 2015, 31 (4) 1262-1271
26. Amani, A.; York, P.; de Waard, H.; Anwar, J. Molecular Dynamics Simulation of a Polysorbate 80 Micelle in Water Soft Matter 2011, 7 (6) 2900-2908
27. Schäfer, L. V.; de Jong, D. H.; Holt, A.; Rzepiela, A. J.; de Vries, A. H.; Poolman, B.; Killian, J. A.; Marrink, S. J. Lipid Packing Drives the Segregation of Transmembrane Helices into Disordered Lipid Domains in Model Membranes Proc. Natl. Acad. Sci. U.S.A. 2011, 108 (4) 1343-1348
28. Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; DiNola, A.; Haak, J. R. Molecular Dynamics with Coupling to an External Bath J. Chem. Phys. 1984, 81 (8) 3684-3690
29. Parrinello, M.; Rahman, A. Polymorphic Transitions in Single Crystals: A New Molecular Dynamics Method J. Appl. Phys. 1981, 52 (12) 7182-7190
30. Bussi, G.; Donadio, D.; Parrinello, M. Canonical Sampling through Velocity Rescaling J. Chem. Phys. 2007, 126 (1) 014101
31. Kumar, S.; Rosenberg, J. M.; Bouzida, D.; Swendsen, R. H.; Kollman, P. A. The Weighted Histogram Analysis Method for Free-Energy Calculations on Biomolecules. I. The Method J. Comput. Chem. 1992, 13 (8) 1011-1021
32. Grossfield, A. WHAM: The Weighted Histogram Analysis Method, version 2.0.9; http://membrane.urmc.rochester.edu/content/wham (accessed August 2014).
33. Nikas, Y. J.; Puvvada, S.; Blankschtein, D. Surface Tensions of Aqueous Nonionic Surfactant Mixtures Langmuir 1992, 8 (11) 2680-2689
34. Mulqueen, M.; Blankschtein, D. Theoretical and Experimental Investigation of the Equilibrium Oil-Water Interfacial Tensions of Solutions Containing Surfactant Mixtures Langmuir 2002, 18 (2) 365-376
35. Frenkel, D.; Smit, B. Understanding Molecular Simulation: From Algorithms to Applications; Academic Press: San Diego, 2001.
36. Alvarez, N. J.; Vogus, D. R.; Walker, L. M.; Anna, S. L. Using Bulk Convection in a Microtensiometer to Approach Kinetic-Limited Surfactant Dynamics at Fluid-fluid Interfaces J. Colloid Interface Sci. 2012, 372 (W) 183-191
37. Levich, V. G. Physicochemical Hydrodynamics; Prentice-Hall: Englewood Cliffs, NJ, 1962.
38. Kirby, S. M.; Anna, S. L.; Walker, L. M. Sequential Adsorption of an Irreversibly Adsorbed Nonionic Surfactant and an Anionic Surfactant at an Oil/Aqueous Interface Langmuir 2015, 31 (14) 4063-4071
39. Pronk, S.; Páll, S.; Schulz, R.; Larsson, P.; Bjelkmar, P.; Apostolov, R.; Shirts, M. R.; Smith, J. C.; Kasson, P. M.; van der Spoel, D. et al. GROMACS 4.5: A High-Throughput and Highly Parallel Open Source Molecular Simulation Toolkit Bioinformatics 2013, 29 (7) 845-854
40. Michaud-Agrawal, N.; Denning, E. J.; Woolf, T. B.; Beckstein, O. MDAnalysis: A Toolkit for the Analysis of Molecular Dynamics Simulations J. Comput. Chem. 2011, 32 (10) 2319-2327
41. Velinova, M.; Sengupta, D.; Tadjer, A. V.; Marrink, S.-J. Sphere-to-Rod Transitions of Nonionic Surfactant Micelles in Aqueous Solution Modeled by Molecular Dynamics Simulations Langmuir 2011, 27 (23) 14071-14077
42. Kim, J.; Opdahl, A.; Chou, K. C.; Somorjai, G. A. Hydrophobic-Interaction-Induced Alignment of Polymers at the Solid/Liquid Interface Studied by Infrared-Visible Sum Frequency Generation Langmuir 2003, 19 (23) 9551-9553