 AquaMem has
developed computer
algorithms for accurately modeling the molecular
architecture of polymeric reverse osmosis (RO) memberane materials,
such as aromatic crosslinked polyamides (PA) that are used to prepare
modern thin-film composite membranes. The membrane
models can be used to
quantify and analyze the fundamental structural and functional
properties
of RO membranes at the atomic scale. Using Molecular
Dynamics (MD) or Monte Carlo
(MC)
simulations, it is also possible
to probe the dynamic behavior of membranes under specified conditions
of temperature,
pressure and hydration state. In addition, water
and solute
transport behavior may be quantified before and after
introducing specific changes into the basic polymer
chemistry, such as a
ring
substitution or the degree of interchain crosslinking. We have recently developed custom code
to
analyze the structure and behavior of water and solutes inside
the membrane using radial distribution functions (see this report). Finally, the mechanisms
and thermodynamics of adsorption processes involved in the bio/organic
fouling of RO membranes
can be simulated.
Such
modeling
capabilities can effectively lower R&D lead time by
facilitating the de novo
design of membrane materials with improved performance before
labor-intensive and costly synthesis programs are
undertaken.
Please contact us if
you would like to arrange an on-site seminar or intensive workshop to
learn more about how
molecular simulations could help advance your membrane R&D project.
Thank you!
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