NAMS 2002 Workshop - ICOM 2008

Membrane Modeling I - Fundamental Approaches – 2
Monday July 14, 10:15 AM-10:45 AM, Waialua
Development of Novel Molecular Modeling Technique for Membrane
Fouling in Water Treatments
H. Takaba (Speaker), Tohoku University, Sendai, Japan, takaba@aki.che.tohoku.ac.jp
A. Suzuki, Tohoku University, Sendai, Japan
R. Sahnoun, Tohoku University, Sendai, Japan
M. Koyama, Tohoku University, Sendai, Japan
H. Tsuboi, Tohoku University, Sendai, Japan
N. Hatakeyama, Tohoku University, Sendai, Japan
A. Endou, Tohoku University, Sendai, Japan
C. Del Carpio, Tohoku University, Sendai, Japan
M. Kubo, Tohoku University, Sendai, Japan
T. Kawakatsu, Kurita Water Industries Ltd., Tochigi, Japan
I. Nishida, Kurita Water Industries Ltd., Tochigi, Japan
Y. Watanabe, Kurita Water Industries Ltd., Tochigi, Japan
S. Nakao, The University of Tokyo, Tokyo, Japan
A. Miyamoto, Tohoku University, Sendai, Japan
Novel molecular modeling technique for investigation of fouling mechanism in
water treatments using membranes based on quantum molecular dynamics was
developed. The developed technique enables to calculate interactions between
soluble organic compounds and a membrane surface in aqueous condition so
that it is applicable to predict molecular behaviors of organic compounds in
UF/NF/RO membrane processes. In this technique, the interaction in aqueous
condition was represented by potential of mean force (PMF). Novel scheme of
molecular dynamics using the PMF has an advantage of computational cost in
evaluating interaction from water bulk, which makes possible a large scale
calculation. We applied this technique to the simulation of various surfactants
coagulation and adsorption on aromatic poly-amide RO membrane and revealed
the membrane fouling mechanism by the surfactant in treated water from
atomistic level.