A Surface Site Interaction Point Method for Dissipative Particle Dynamics Parametrization: Application to Alkyl Ethoxylate Surfactant Self-Assembly.
The journal of physical chemistry. B
American Chemical Society
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Lavagnini, E., Cook, J. L., Warren, P. B., Williamson, M., & Hunter, C. (2020). A Surface Site Interaction Point Method for Dissipative Particle Dynamics Parametrization: Application to Alkyl Ethoxylate Surfactant Self-Assembly.. The journal of physical chemistry. B, 124 (24), 5047-5055. https://doi.org/10.1021/acs.jpcb.0c01895
Dissipative particle dynamics (DPD) is a coarse-grained approach to the simulation of large supramolecular systems, but one limitation has been that the parameters required to describe the non-covalent interactions between beads are not readily accessible. A first principles computational method has been developed so that bead interaction parameters can be calculated directly from ab initio gas phase molecular electrostatic potential surfaces of the molecular fragments that represent the beads. A footprinting algorithm converts the molecular electrostatic potential surfaces into a discrete set of surface site interaction points (SSIPs), and these SSIPs are used in the SSIMPLE (surface site interaction model for the properties of liquids at equilibrium) algorithm to calculate the free energies of transfer of one bead into a solution of any other bead. The bead transfer free energies are then converted into the required DPD interaction parameters for all pairwise combina- tions of different beads. The reliability of the parameters was demonstrated using DPD simulations of a range of alkyl ethoxylate surfactants. The simulations reproduce the experimentally determined values of the critical micelle concentration and mean aggregation number well for all 22 surfactants studied.
Surface-Active Agents, Reproducibility of Results, Micelles, Entropy, Static Electricity
Engineering and Physical Sciences Research Council
External DOI: https://doi.org/10.1021/acs.jpcb.0c01895
This record's URL: https://www.repository.cam.ac.uk/handle/1810/305830
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