 AquaMem
Scientific
Consultants has developed sophisticated 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. Our membrane
models can be used to
quantify and analyze the fundamental structural and functional
properties
of RO membranes at the atomic and molecular scales. It is also possible
to study the dynamic behavior of
the membrane models under realistic conditions of temperature,
pressure and hydration state using Molecular Dynamics (MD) or Monte Carlo
(MC)
simulations. By
introducing water and solutes
into our models, the effect(s) of specific changes to the basic polymer
chemistry (e.g., a ring
substitution or the degree of intrachain crosslinking) on RO membrane
performance in terms of water
and solute
transport behavior may be explored. 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 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. |
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