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.
CITE THIS COLLECTION
DataCiteDataCite
3 Biotech3 Biotech
3D Printing in Medicine3D Printing in Medicine
3D Research3D Research
3D-Printed Materials and Systems3D-Printed Materials and Systems
4OR4OR
AAPG BulletinAAPG Bulletin
AAPS OpenAAPS Open
AAPS PharmSciTechAAPS PharmSciTech
Abhandlungen aus dem Mathematischen Seminar der Universität HamburgAbhandlungen aus dem Mathematischen Seminar der Universität Hamburg
ABI Technik (German)ABI Technik (German)
Academic MedicineAcademic Medicine
Academic PediatricsAcademic Pediatrics
Academic PsychiatryAcademic Psychiatry
Academic QuestionsAcademic Questions
Academy of Management DiscoveriesAcademy of Management Discoveries
Academy of Management JournalAcademy of Management Journal
Academy of Management Learning and EducationAcademy of Management Learning and Education
Academy of Management PerspectivesAcademy of Management Perspectives
Academy of Management ProceedingsAcademy of Management Proceedings
Academy of Management ReviewAcademy of Management Review
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