Atomistic Simulations of Biofouling and Molecular Transfer of
a Cross-linked Aromatic Polyamide Membrane for Desalination
Posted on 2020-06-22 - 12:03
Reverse
osmosis through a polyamide (PA) membrane is an important
technique for water desalination and purification. In this study,
molecular dynamics simulations were performed to study the biofouling
mechanism (i.e., protein adsorption) and nonequilibrium steady-state
water transfer of a cross-linked PA membrane. Our results demonstrated
that the PA membrane surface’s roughness is a key factor of
surface’s biofouling, as the lysozyme protein adsorbed on the
surface’s cavity site displays extremely low surface diffusivity,
blocking water passage, and decreasing water flux. The adsorbed protein
undergoes secondary structural changes, particularly in the pressure-driven
flowing conditions, leading to strong protein–surface interactions.
Our simulations were able to present water permeation close to the
experimental conditions with a pressure difference as low as 5 MPa,
while all the electrolytes, which are tightly surrounded by hydration
water, were effectively rejected at the membrane surfaces. The analysis
of the self-intermediate scattering function demonstrates that the
dynamics of water molecules coordinated with hydrogen bonds is faster
inside the pores than during the translation across the pores. The
pressure difference applied shows a negligible effect on the water
structure and content inside the membrane but facilitates the transportation
of hydrogen-bonded water molecules through the membrane’s sub-nanopores
with a reduced coordination number. The linear relationship between
the water flux and the pressure difference demonstrates the applicability
of continuum hydrodynamic principles and thus the stability of the
membrane structure.
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Jahan Sajib, Md Symon; Wei, Ying; Mishra, Ankit; Zhang, Lin; Nomura, Ken-Ichi; Kalia, Rajiv K.; et al. (2020). Atomistic Simulations of Biofouling and Molecular Transfer of
a Cross-linked Aromatic Polyamide Membrane for Desalination. ACS Publications. Collection. https://doi.org/10.1021/acs.langmuir.0c01308
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AUTHORS (10)
MJ
Md Symon Jahan Sajib
YW
Ying Wei
AM
Ankit Mishra
LZ
Lin Zhang
KN
Ken-Ichi Nomura
RK
Rajiv K. Kalia
PV
Priya Vashishta
AN
Aiichiro Nakano
SM
Sohail Murad
TW
Tao Wei