Quantitative Prediction of the Structure and Viscosity of Aqueous Micellar Solutions of Ionic Surfactants: A Combined Approach Based on Coarse-Grained MARTINI Simulations Followed by Reverse-Mapped All-Atom Molecular Dynamics Simulations-Reference-Cited by-同舟云学术

Quantitative Prediction of the Structure and Viscosity of Aqueous Micellar Solutions of Ionic Surfactants: A Combined Approach Based on Coarse-Grained MARTINI Simulations Followed by Reverse-Mapped All-Atom Molecular Dynamics Simulations

Published:2020-04-08 Issue:5 Volume:16 Page:3363-3372
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Peroukidis Stavros D.¹²,Tsalikis Dimitrios G.¹^ORCID,Noro Massimo G.³,Stott Ian P.⁴,Mavrantzas Vlasis G.¹⁵^ORCID

Affiliation:

1. Department of Chemical Engineering, University of Patras and FORTH-ICE/HT, Patras, GR 26504, Greece

2. Hellenic Open University, Patras, GR 26222, Greece

3. UKRI Science and Technology Facilities Council, Daresbury WA4 4AD, U.K.

4. Unilever Research & Development Port Sunlight, Bebington CH63 3JW, U.K.

5. Department of Mechanical and Process Engineering, Particle Technology Laboratory, ETH Zürich, CH-8092 Zürich, Switzerland

Funder

Horizon 2020 Framework Programme

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.0c00229

Reference57 articles.

1. Principles of Polymer Science and Technology in Cosmetics and Personal Care

2. The Structure of the Micellar Solutions of Some Amphiphilic Compounds in Pure Water as Determined by Absolute Small-Angle X-Ray Scattering Techniques

3. An investigation of the micellar phase of sodium dodecyl sulfate in aqueous sodium chloride solutions using quasielastic light scattering spectroscopy

4. Thermodynamic analysis of the growth of sodium dodecyl sulfate micelles

5. Influence of alkali-metal counterion identity on the sphere-to-rod transition in alkyl sulfate micelles

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