Please cite this article as: Myat, D.T., Stewart, M.B., Mergen, M., Zhao, O., Orbell, J.D., Gray, S., Experimental and Computational investigations of the Interactions between model organic compounds and subsequent membrane fouling, Water Research (2013Research ( ), doi: 10.1016Research ( /j.watres.2013 This is a PDF file of an unedited manuscript that has been accepted for publication. As a service to our customers we are providing this early version of the manuscript. The manuscript will undergo copyediting, typesetting, and review of the resulting proof before it is published in its final form. Please note that during the production process errors may be discovered which could affect the content, and all legal disclaimers that apply to the journal pertain. The formation of aggregates of sodium alginate and bovine serum albumin (BSA) (as 13 representative biopolymers) with humic acid were detected by Liquid Chromatography (LC) 14 UV 254 response in the biopolymer region for mixture solutions. BSA interaction with humic 15 acid showed that aggregation occurred both in the presence and absence of calcium, 16 suggesting that multivalent ions did not play a part in the aggregation process. Similar 17 analyses of the alginate interaction with humic acid also showed a positive interaction, but 18 only in the presence of calcium ions. The fouling characteristics for the BSA-humic acid 19 mixture appeared to be significantly greater than the fouling characteristics of the individual 20 solutions, while for the sodium alginate-humic acid mixture, the fouling rate was similar to 21 that of the sodium alginate alone. The effectiveness of hydraulic backwashing, 10-15% 22 reversibility, was observed for the BSA-humic acid mixture, while the % reversibility was 23 20-40% for the sodium alginate-humic acid mixture. Increased humic acid and DOC 24 rejection were observed for both BSA-humic acid and sodium alginate-humic acid solutions 25 compared to the individual solutions, indicating that the biopolymer filter cakes were able to 26 M A N U S C R I P T
A C C E P T E D ACCEPTED MANUSCRIPT2 retain humic acids. When compared with BSA-humic acid mixture solution, greater removal 27 of humic acid was observed for alginate-humic mixture, suggesting that sodium alginate may 28 have a greater capacity for associations with humic acid when in the presence of calcium than 29 BSA. Complementary molecular dynamics simulations were designed to provide insights into 30 the specific mechanisms of interaction between BSA and humic acid, as well as between 31 alginate and humic acid. For the BSA-humic acid system; electrostatic, hydrophobic and 32 hydrogen bonding were the dominant types of interactions predicted, whilst divalent ion-33 mediated bonding was not identified in the simulations, which supported the LC-results. 34Similarly for the alginate-humic acid system, the interactions predicted were divalent ion-35 mediated interactions only and this was also supported the LC results. This work suggests 36 that LC-UV 254 might be used to ...