[gmx-users] Surfactant from experiments to MD simulation

Alex alexanderwien2k at gmail.com
Wed Apr 10 04:54:31 CEST 2019

Dear all,
My question below is not directly a Gromacs's technical issue, so sorry for
posting it here, however, any comment would be highly appreciated;

A long surfactant (Molecular Weight (MW) of around 1200 g/mol) with weight
fraction of 0.8 % in the system of emulsion works to keep the particle's
size of a material around 1 micrometer (um) of diameter experimentally.
To model such emulsion in all atoms MD simulation we can't go for the
particles of 1 um diameter, but far less to a particle with around only 7
nm of diameter. From 1 um particle in experiment to 7 nm one in MD
simulation, the surface-volume of particle gets change, so that, using the
surfactant with similar MW and weight fraction as the ones used in
experiments does not work in MD simulations, so, would you please share
your idea and though on how to mimic the MD simulations to experiments as
mush as possible?

Best regards,

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