Sorptive characteristics of organomontmorillonite toward organic compounds: A combined LFERs and molecular dynamics simulation study

Environmental Science and Technology

Volumn 45, Issue 15, 2011, Pages 6504-6510

  Zhu, Runliang ^a,b   Chen, Wangxiang ^a   Shapley, Thomas V ^b   Molinari, Marco ^b   Ge, Fei ^a   Parker, Stephen C ^b  

^a XIANGTAN UNIVERSITY   (China)

^b University of Bath Claverton Down   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ALKYL CHAIN; ATOMIC LEVELS; CETYLTRIMETHYLAMMONIUM; DESCRIPTORS; HYDROPHOBIC ENVIRONMENT; INTERCALATED MONTMORILLONITE; INTERLAYER STRUCTURE; LINEAR FREE ENERGY RELATIONSHIPS; MD SIMULATION; MOLECULAR DYNAMICS SIMULATIONS; MULTIPLE LINEAR REGRESSIONS; NANO-SIZED; ORGANO-MONTMORILLONITE; OXYGEN ATOM; SILOXANE SURFACES; SORPTION COEFFICIENTS;

AMMONIUM COMPOUNDS; CLAY MINERALS; LINEAR REGRESSION; ORGANIC COMPOUNDS; PHENOLS; SOLVATION; SORPTION;

MOLECULAR DYNAMICS;

2 NITROPHENOL; 2,4 DICHLOROPHENOL; 2,6 XYLENOL; 3 NITROPHENOL; 4 CHLOROPHENOL; 4 NITROPHENOL; CETYLTRIMETHYLAMMONIUM; INTERCALATED MONTMORILLONITE; MONTMORILLONITE; NANOPARTICLE; ORGANIC COMPOUND; ORGANOMONTMORILLONITE; OXYGEN; PHENOL; SILOXANE; UNCLASSIFIED DRUG; WATER;

AGGREGATION; CHEMICAL BONDING; HYDROPHOBICITY; LINEARITY; MOLECULAR ANALYSIS; MONTMORILLONITE; ORGANIC COMPOUND; PHENOL; REGRESSION ANALYSIS; SORPTION;

ARTICLE; ATOM; CALCULATION; COMPARATIVE STUDY; CONTROLLED STUDY; CORRELATION COEFFICIENT; HYDROGEN BOND; HYDROPHOBICITY; INTERCALATION COMPLEX; LINEAR FREE ENERGY RELATIONSHIP; LINEAR SYSTEM; MATHEMATICAL COMPUTING; MOLECULAR DYNAMICS; MOLECULAR MODEL; MOLECULE; PARTITION COEFFICIENT; PHYSICAL PARAMETERS; POLARIZATION; SIMULATION; SOLVATION; SORPTION COEFFICIENT;

ADSORPTION; BENTONITE; CARBON; CETRIMONIUM COMPOUNDS; HYDROGEN BONDING; MOLECULAR DYNAMICS SIMULATION; ORGANIC CHEMICALS; PHENOLS; THERMODYNAMICS;

EID: 79960960553     PISSN: 0013936X     EISSN: 15205851     Source Type: Journal    
DOI: 10.1021/es200211r     Document Type: Article

References (41)

1. Bergaya, F.; Theng, B. K. G.; Lagaly, G. Handbook of Clay Science; Elsevier Ltd.: Amsterdam, The Netherlands, 2006.
2. Jaynes, W. F.; Boyd, S. A. Clay mineral type and organic compound sorption by hexadecyltrimethylammonium-exchanged clays Soil Sci. Soc. Am. J. 1991, 55, 43-48
3. Sheng, G. Y.; Xu, S. H.; Boyd, S. A. Mechanism(s) controlling sorption of neutral organic contaminants by surfactant-derived and natural organic matter Environ. Sci. Technol. 1996, 30, 1553-1557
4. Sheng, G.; Wang, X.; Wu, S.; Boyd, S. A. Enhanced sorption of organic contaminants by smectitic soils modified with a cationic surfactant J. Environ. Qual. 1998, 27, 806-814 (Pubitemid 28341412)
5. Zhu, L.; Chen, B.; Tao, S.; Chiou, C. T. Interactions of organic contaminants with mineral-adsorbed surfactants Environ. Sci. Technol. 2003, 37, 4001-4006 (Pubitemid 37071616)
6. Chen, B.; Zhu, L.; Zhu, J. Configurations of the bentonite-sorbed myristylpyridinium cation and their influences on the uptake of organic compounds Environ. Sci. Technol. 2005, 39, 6093-6100 (Pubitemid 41170415)
7. Zhu, R.; Zhu, L.; Zhu, J.; Xu, L. Structures of surfactant-clay complexes and their sorptive characteristics toward HOCs Sep. Purif. Technol. 2008, 63, 156-162
8. Zhu, J.; Zhu, L.; Zhu, R.; Chen, B. Microstructure of organo-bentonites in water and the effect of steric hindrance on the uptake of organic compounds Clays Clay Miner. 2008, 56, 144-154
9. Zhu, R; Zhu, L.; Xu, L. Sorption characteristics of CTMA-bentonite complexes as controlled by surfactant packing density Colloids Surf., A 2007, 294, 221-227 (Pubitemid 46185944)
10. Shen, Y. H. Phenol sorption by organoclays having different charge characteristics Colloids Surf., A 2004, 232, 143-149
11. Bartelt-Hunt, S. L.; Burns, S. E.; Smith, J. A. Nonionic organic solute sorption onto two organobentonites as a function of organic-carbon content J. Colloid Interface Sci. 2003, 266, 251-258 (Pubitemid 37188385)
12. Borisover, M.; Bukhanovsky, N.; Lapides, I.; Yariv, S. Mild pre-heating of organic cation-exchanged clays enhances their interactions with nitrobenzene in aqueous environment Adsorption 2010, 16, 223-232
13. Borisover, M.; Bukhanovsky, N.; Lapides, I.; Yariv, S. Thermal treatment of organoclays: Effect on the aqueous sorption of nitrobenzene on n -hexadecyltrimethyl ammonium montmorillonite Appl. Surf. Sci. 2010, 256, 5539-5544
14. Goss, K.-U.; Schwarzenbach, R. P. Linear free energy relationships used to evaluate equilibrium partitioning of organic compounds Environ. Sci. Technol. 2001, 35, 1-9 (Pubitemid 32048399)
15. Nguyen, T. H.; Goss, K.-U.; Ball, W. P. Polyparameter linear free energy relationships for estimating the equilibrium partition of organic compounds between water and the natural organic matter in soils and sediments Environ. Sci. Technol. 2005, 39, 913-924
16. Shih, Y. H.; Gschwend, P. M. Evaluating activated carbon-water sorption coefficients of organic compounds using a linear solvation energy relationship approach and sorbate chemical activities Environ. Sci. Technol. 2009, 43, 851-857
17. Vitha, M.; Carr, P. W. The chemical interpretation and practice of linear salvation energy relationships in chromatography J. Chromatogr., A 2006, 1126, 143-194 (Pubitemid 44278810)
18. Tian, S.; Zhu, L.; Shi, Y. Characterization of sorption mechanisms of VOCs with organobentonites using a LFER approach Environ. Sci. Technol. 2004, 38, 489-495 (Pubitemid 38095478)
19. He, H.; Galy, J.; Gerard, J. F. Molecular simulation of the interlayer structure and the mobility of alky chains in HDTMA+/montmorillonite hybrids J. Phys. Chem. B 2005, 109, 13301-13306 (Pubitemid 41048737)
20. Marry, V.; Rotenberg, B.; Turq, P. Structure and dynamics of water at a clay surface from molecular dynamics simulation Phys. Chem. Chem. Phys. 2008, 10, 4802-4813
21. Heinz, H.; Suter, U. W. Surface structure of organoclays Angew. Chem., Int. Ed. 2004, 43, 2239-2243 (Pubitemid 39257761)
22. Heinz, H.; Vaia, R. A.; Krishnamoorti, R.; Farmer, B. L. Self-assembly of alkylammonium chains on montmorillonite: Effect of chain length, head group structure, and cation exchange capacity Chem. Mater. 2007, 19, 59-68 (Pubitemid 46150874)
23. Wang, J.; Kalinichev, A. G.; Kirkpatrick, R. J.; Cygan, R. T. Structure, energetic and dynamics of water adsorbed on the muscovite(001) surfaces: A molecular dynamics simulation J. Phys. Chem. B 2005, 109, 15893-15905 (Pubitemid 41321507)
24. Aggarwal, V.; Chien, Y.-Y.; Teppen, B. L. Molecular simulations to estimate thermodynamics for adsorption of polar organic solutes to montmorillonite Eur. J. Soil Sci. 2007, 58, 945-957 (Pubitemid 47084140)
25. Greathouse, J.; Cygan, R. T. Water structure and aqueous uranyl(VI) adsorption equilibria onto external surfaces of beidellite, montmorillonite, and pyrophyllite: results from molecular simulations Environ. Sci. Technol. 2006, 40, 3865-3871 (Pubitemid 43904335)
26. Zhu, R.; Shapley, T. V.; Molinari, M.; Parker, S. C. Structure of water saturated CTMA-montmorillonite hybrid: Molecular Dynamics Simulation Investigation Adv. Mater. Res. 2011, 233-235, 1372-1877
27. Austen, K. F.; White, T. O. H.; Marmier, A.; Parker, S. C.; Artacho, E.; Dove, M. T. Electrostatic versus polarization effects in the adsorption of aromatic molecules of varied polarity on an insulating hydrophobic surface J. Phys.: Condens. Matter 2008, 20, 035215
28. Smith, W.; Forester, T. R. DL-POLY-2.0: A general-purpose parallel molecular dynamics simulation package J. Mol. Graphics 1996, 14, 136-141
29. Cygan, R. T.; Liang, J. J.; Kalinichev, A. G. Molecular models of hydroxide, oxyhydroxide, and clay phases and the development of a general force field J. Phys. Chem. B 2004, 108, 1255-1266
30. Liu, X.; Lu, X. A thermodynamics understanding of clay-swelling inhibition by potassium ions Angew. Chem., Int. Ed. 2006, 45, 6300-6303 (Pubitemid 44483848)
31. Liu, X.; Lu, X.; Wang, R.; Zhou, H.; Xu, S. Molecular dynamics insight into the cointercalation of hexadecyltrimethyl-ammonium and acetate ions into smectites Am. Mineral. 2009, 94, 143-150
32. Kalinichev, A. G.; Kumar, P. P.; Kirkpatrick, R. J. Molecular dynamics computer simulations of the effects of hydrogen bonding on the properties of the layered double hydroxides intercalated with organic acids Philos. Mag. 2010, 90, 2475-2488
33. Zhu, L.; Ruan, X.; Chen, B.; Zhu, R. Efficient removal and mechanisms of water soluble aromatic contaminants by a reduced-charge bentonite modified with benzyltrimethyl ammonium cation Chemosphere 2008, 70, 1987-1994 (Pubitemid 351191685)
34. 13C NMR J. Colloid Interface Sci. 2005, 286, 239-244 (Pubitemid 40569367)
35. + intercalated montmorillonite Spectrochim. Acta, Part A 2004, 60, 2853-2859
36. Vaia, R. A.; Teukolsky, R. K.; Giannelis, E. P. Interlayer structure and molecular environmental of alkylammonium layered silicates Chem. Mater. 1994, 6, 1017-1022
37. Baker, E. N.; Hubbard, R. E. Hydrogen bonding in globular proteins Prog. Biophys. Mol. Biol. 1984, 44, 97-179
38. Aksu, Z.; Bülbül, G. Determination of the effective diffusion coefficient of phenol in Ca-alginate-immobilized P. putida beads Enzyme Microb. Technol. 1999, 25, 344-348 (Pubitemid 29364333)
39. Makrodimitri, Z. A.; Economou, I. G. Atomistic simulation of poly(dimethylsiloxane) permeability properties to gases and n -alkanes Macromolecules 2008, 41, 5899-5907
40. Wang, D.; Li, J.; Zeng, C.; Chen, J.; Chen, C. Measurement of the infinite dilute activity coefficients and diffusion coefficients of water and straight chain alcohols in cross-linked polyvinyl alcohol by inverse gas chromatography J. Chem. Eng. Data 2007, 52, 368-372 (Pubitemid 46480672)
41. Xing, B.; Pignatello, J. J. Dual-mode sorption of low-polarity compounds in glassy poly(vinyl chloride) and soil organic matter Environ. Sci. Technol. 1997, 31, 792-799