“…The existing hypothesized mechanisms include chelation and "scavenging", which are insufficiently substantiated either experimentally or numerically at the microscopic level. 2,8 Molecular dynamics (MD) simulation has become a complementary method to experimental studies to investigate the microscopic mechanisms of clay−polymer interactions. 9 In recent years, many MD researches of the clay−polymer composites have been conducted including the mostly used polymer types for the organo-modified engineering clay barriers, such as poly(acrylic acid) (PAA), 10 polyacrylamide (PAM), 10−13 poly(ethylene oxide) (PEO), 10,14−17 polyethylene glycol (PEG), 15,18−20 poly(vinyl alcohol) (PVA), 18 poly(dimethysiloxane) (PDMS), 21 chitosan, 11 polycarboxylate, 19 polycaprolactone (PCL), 22 cellulose acetate (CA), 23 guar gum, 10 and xanthan gum, 24 as summarized in Table 2.…”