Atomistic Simulations of Biofouling and Molecular Transfer of a Cross-linked Aromatic Polyamide Membrane for Desalination

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.

Medienart:

E-Artikel

Erscheinungsjahr:

2020

Erschienen:

2020

Enthalten in:

Zur Gesamtaufnahme - volume:36

Enthalten in:

Langmuir : the ACS journal of surfaces and colloids - 36(2020), 26 vom: 07. Juli, Seite 7658-7668

Sprache:

Englisch

Beteiligte Personen:

Jahan Sajib, Md Symon [VerfasserIn]
Wei, Ying [VerfasserIn]
Mishra, Ankit [VerfasserIn]
Zhang, Lin [VerfasserIn]
Nomura, Ken-Ichi [VerfasserIn]
Kalia, Rajiv K [VerfasserIn]
Vashishta, Priya [VerfasserIn]
Nakano, Aiichiro [VerfasserIn]
Murad, Sohail [VerfasserIn]
Wei, Tao [VerfasserIn]

Links:

Volltext

Themen:

Journal Article
Research Support, Non-U.S. Gov't
Research Support, U.S. Gov't, Non-P.H.S.

Anmerkungen:

Date Completed 09.09.2020

Date Revised 09.09.2020

published: Print-Electronic

Citation Status PubMed-not-MEDLINE

doi:

10.1021/acs.langmuir.0c01308

funding:

Förderinstitution / Projekttitel:

PPN (Katalog-ID):

NLM310424429