Translation of Chemical Structure into Dissipative Particle Dynamics Parameters for Simulation of Surfactant Self-Assembly
Autor: | Christopher A. Hunter, Patrick B. Warren, Ennio Lavagnini, Joanne L. Cook |
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Přispěvatelé: | Hunter, Christopher A [0000-0002-5182-1859], Apollo - University of Cambridge Repository |
Rok vydání: | 2021 |
Předmět: |
3403 Macromolecular and Materials Chemistry
Materials science Aqueous solution 010304 chemical physics Interaction point 34 Chemical Sciences Dissipative particle dynamics Supramolecular chemistry Thermodynamics 010402 general chemistry Translation (geometry) 01 natural sciences Micelle Article 0104 chemical sciences Surfaces Coatings and Films Condensed Matter::Soft Condensed Matter 3407 Theoretical and Computational Chemistry 0103 physical sciences Materials Chemistry 3406 Physical Chemistry Density functional theory Self-assembly Physical and Theoretical Chemistry |
Zdroj: | The Journal of Physical Chemistry. B |
DOI: | 10.17863/cam.66736 |
Popis: | Dissipative particle dynamics (DPD) can be used to simulate the self-assembly properties of surfactants in aqueous solutions, but in order to simulate a new compound, a large number of new parameters are required. New methods for the calculation of reliable DPD parameters directly from chemical structure are described, allowing the DPD approach to be applied to a much wider range of organic compounds. The parameters required to describe the bonded interactions between DPD beads were calculated from molecular mechanics structures. The parameters required to describe the nonbonded interactions were calculated from surface site interaction point (SSIP) descriptions of molecular fragments that represent individual beads. The SSIPs were obtained from molecular electrostatic potential surfaces calculated using density functional theory and used in the SSIMPLE algorithm to calculate transfer free energies between different bead liquids. This approach was used to calculate DPD parameters for a range of different types of surfactants, which include ester, amide, and sugar moieties. The parameters were used to simulate the self-assembly properties in aqueous solutions, and comparison of the results for 27 surfactants with the available experimental data shows that these DPD simulations accurately predict critical micelle concentrations, aggregation numbers, and the shapes of the supramolecular assemblies formed. The methods described here provide a general approach to determining DPD parameters for neutral organic compounds of arbitrary structure. |
Databáze: | OpenAIRE |
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