Journal
MICROPOROUS AND MESOPOROUS MATERIALS
Volume 320, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.micromeso.2021.111070
Keywords
Zeolite; Membranes; Landfill chelate; Molecular dynamics simulation; Wastewater; Heavy metal
Categories
Funding
- Foundation for Research Support of the State of Rio Grande do Sul (FAPERGS)
- National Council for Scientific and Technological Development (CNPq, Brazil)
Ask authors/readers for more resources
This study simulated the effects of different Si/Al ratios and pressures on zeolite membrane water purification, finding that increasing pressure enhances water and ion flux through the membrane, especially at low Si/Al ratios. MFI membrane had the highest rejection rate, while LTA membrane exhibited the highest water flux. Van der Waals patterns indicated heavy metal ions trapped in zeolite.
Simulation of the effects of Si/Al ratio (material variable) and pressure (operational variable) on water purification with zeolite membranes was discussed. LTA, FAU, and MFI zeolitic structures, respectively having low (1.5), medium (5.6), and high (15) Si/Al ratio were created in Packmol software followed by determining their parameters in LAMMPS varying pressure (12, 24, 36, and 48 MPa). Lenard-Jones interactions were considered applying Tersoff hybrid force field with water modeling based on TIP3P and CHARMM force field. Typical pollutants representing different electronegativity (2.19 for Pb2+ and 1.88 for Co2+) along with chlorine ions (Cl- ) were subjected to dynamic simulation for 0.5 ns of equilibrium. Water and ions flux passing the membranes both increase upon pressure rise, particularly at a low Si/Al ratio. Moreover, van der Waals, mean square displacement (MSD), and ion density were captured. Graphical illustrations unveiled dominant mechanisms by VMD software. MFI membrane with rejection above 80% was the bests membrane. The LTA membrane's water flux was the highest, with ca. 3000 ns-1 passing water molecules. van der Waals patterns suggest heavy metal ions trapped in zeolite and their accumulation and agglomeration behind the membrane.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available