A Surface Site Interaction Point Method for Dissipative Particle Dynamics Parametrization: Application to Alkyl Ethoxylate Surfactant Self-Assembly.

The Journal of Physical Chemistry. B
Ennio LavagniniChristopher A Hunter

Abstract

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 noncovalent 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 combinations 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 ...Continue Reading

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Citations

Apr 14, 2021·The Journal of Physical Chemistry. B·Ennio LavagniniChristopher A Hunter
May 28, 2021·The Journal of Physical Chemistry. B·Annalaura Del RegnoRichard L Anderson
Jul 17, 2021·Langmuir : the ACS Journal of Surfaces and Colloids·Sumanth N JamadagniDavid M Eike
Sep 10, 2021·The Journal of Physical Chemistry. B·Nilmoni Sarkar

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Methods Mentioned

BETA
electrophoresis
footprinting

Software Mentioned

MESO DPD
RS
SSIMPLE
SAC
COSMO
DL
UMMAP

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