Molecular dynamics simulation of trihalomethanes separation from water by functionalized nanoporous graphene under induced pressure

Chemical Engineering Science

Volumn 127, Issue , 2015, Pages 285-292

  Azamat, Jafar ^a   Khataee, Alireza ^a   Joo, Sang Woo ^b  

^a UNIVERSITY OF TABRIZ   (Iran)

^b Yeungnam University   (South Korea)

Author keywords

Graphene; Molecular simulation; Nanostructured membrane; Trihalomethanes

Indexed keywords

MOLECULAR DYNAMICS; MOLECULES;

CHEMICAL FUNCTIONS; EXTERNAL PRESSURES; FUNCTIONALIZED GRAPHENE; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR SIMULATIONS; NANOSTRUCTURED MEMBRANES; SIMULATED SYSTEM; TRIHALOMETHANES;

GRAPHENE;

EID: 84922751762     PISSN: 00092509     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ces.2015.01.048     Document Type: Article

References (48)

1. Azamat J., Khataee A., Joo S. Separation of a heavy metal from water through a membrane containing boron nitride nanotubes: molecular dynamics simulations. J. Mol. Model. 2014, 20:1-9.
2. Azamat J., Khataee A., Joo S.W. Functionalized graphene as a nanostructured membrane for removal of copper and mercury from aqueous solution: a molecular dynamics simulation study. J. Mol. Graphics Modell. 2014, 53:112-117.
3. Azamat J., Sardroodi J. The permeation of potassium and chloride ions through nanotubes: a molecular simulation study. Monatsh. Chem. 2014, 145:881-890.
4. Azamat J., Sardroodi J.J. Ion and water transport through (7,7) and (8,8) carbon and boron nitride nanotubes of different electric fields: a molecular dynamics simulation study. J. Comput. Theor. Nanosci. 2014, 11:2611-2617.
5. Azamat J., Sardroodi J.J., Rastkar A. Water desalination through armchair carbon nanotubes: a molecular dynamics study. RSC Adv. 2014, 4:63712-63718.
6. Berger C., Wu X., First P.N., Conrad E.H., Li X., Li T., Sprinkle M., Hass J., Sadowski M.L., Potemski M., Martinez G. Epitaxial graphene. Solid State Commun. 2007, 143:92-100.
7. Bunch J.S., Verbridge S.S., Alden J.S., van der Zande A.M., Parpia J.M., Craighead H.G., McEuen P.L. Impermeable atomic membranes from graphene sheets. Nano Lett. 2008, 8:2458-2462.
8. Cech I., Smith V., Henry J. Spatial and seasonal variations in concentration of trihalomethanes in drinking water. Analytical Techniques in Environmental Chemistry 1982, 19-38. Pergamon. J. Albaiges (Ed.).
9. Chaidou C.I., Georgakilas V.I., Stalikas C., Saraçi M., Lahaniatis E.S. Formation of chloroform by aqueous chlorination of organic compounds. Chemosphere 1999, 39:587-594.
10. Ciccotti G., Frenkel D., McDonald I.R. Simulation of Liquids and Solids 1987.
11. Cohen-Tanugi D., Grossman J.C. Water desalination across nanoporous graphene. Nano Lett. 2012, 12:3602-3608.
12. Corry B. Designing carbon nanotube membranes for efficient water desalination. J. Phys. Chem. B 2008, 112:1427-1434.
13. Drahushuk L.W., Strano M.S. Mechanisms of gas permeation through single layer graphene membranes. Langmuir 2012, 28:16671-16678.
14. Du H., Li J., Zhang J., Su G., Li X., Zhao Y. Separation of hydrogen and nitrogen gases with porous graphene membrane. J. Phys. Chem. C 2011, 115:23261-23266.
15. Freemantle M. Membranes for gas separation. Chem. Eng. News Archive 2005, 83:49-57.
16. Gad S.C. Trihalomethanes. Encyclopedia of Toxicology 2005, 389-391. Elsevier, New York, NY. second ed. P. Wexler (Ed.).
17. Geim A.K. Graphene: status and prospects. Science 2009, 324:1530-1534.
18. Geim A.K., Novoselov K.S. The rise of graphene. Nat. Mater. 2007, 6:183-191.
19. Georgakilas V., Otyepka M., Bourlinos A.B., Chandra V., Kim N., Kemp K.C., Hobza P., Zboril R., Kim K.S. Functionalization of graphene: covalent and non-covalent approaches, derivatives and applications. Chem. Rev. 2012, 112:6156-6214.
20. Goldsmith J., Martens C.C. Pressure-induced water flow through model nanopores. Phys. Chem. Chem. Phys. 2009, 11:528-533.
21. Gong X., Li J., Lu H., Wan R., Li J., Hu J., Fang H. A charge-driven molecular water pump. Nat. Nanotechnol. 2007, 2:709-712.
22. Hauser A.W., Schrier J., Schwerdtfeger P. Helium tunneling through nitrogen-functionalized graphene pores: pressure- and temperature-driven approaches to isotope separation. J. Phys. Chem. C 2012, 116:10819-10827.
23. Hauser A.W., Schwerdtfeger P. Nanoporous graphene membranes for efficient 3He/4He separation. J. Phys. Chem. Lett. 2011, 3:209-213.
24. +. ACS Nano 2013, 7:10148-10157.
25. Humphrey W., Dalke A., Schulten K. VMD: visual molecular dynamics. J. Mol. Graphics 1996, 14:33-38.
26. Jiang D.-e., Cooper V.R., Dai S. Porous graphene as the ultimate membrane for gas separation. Nano Lett. 2009, 9:4019-4024.
27. Jorgensen W.L., Chandrasekhar J., Madura J.D., Impey R.W., Klein M.L. Comparison of simple potential functions for simulating liquid water. J. Chem. Phys. 1983, 79:926-935.
28. Kalé L., Skeel R., Bhandarkar M., Brunner R., Gursoy A., Krawetz N., Phillips J., Shinozaki A., Varadarajan K., Schulten K. NAMD2: greater scalability for parallel molecular dynamics. J. Comput. Phys. 1999, 151:283-312.
29. Konatham D., Yu J., Ho T.A., Striolo A. Simulation insights for graphene-based water desalination membranes. Langmuir 2013, 29:11884-11897.
30. Lee J., Aluru N.R. Water-solubility-driven separation of gases using graphene membrane. J. Membr. Sci. 2013, 428:546-553.
31. Li J., Gong X., Lu H., Li D., Fang H., Zhou R. Electrostatic gating of a nanometer water channel. PNAS 2007, 104:3687-3692.
32. 2 through porous graphene from molecular dynamics. Solid State Commun. 2013, 175-176:101-105.
33. Luzar A. Resolving the hydrogen bond dynamics conundrum. J. Chem. Phys. 2000, 113:10663-10675.
34. MacKerell A.D., Bashford D., Bellott, Dunbrack R.L., Evanseck J.D., Field M.J., Fischer S., Gao J., Guo H., Ha S., Joseph-McCarthy D., Kuchnir L., Kuczera K., Lau F.T.K., Mattos C., Michnick S., Ngo T., Nguyen D.T., Prodhom B., Reiher W.E., Roux B., Schlenkrich M., Smith J.C., Stote R., Straub J., Watanabe M., Wiórkiewicz-Kuczera J., Yin D., Karplus M. All-atom empirical potential for molecular modeling and dynamics studies of proteins. J. Phys. Chem. B 1998, 102:3586-3616.
35. Mayne C.G., Saam J., Schulten K., Tajkhorshid E., Gumbart J.C. Rapid parameterization of small molecules using the force field toolkit. J. Comput. Chem. 2013, 34:2757-2770.
36. Nikolaou A.D., Golfinopoulos S.K., Arhonditsis G.B., Kolovoyiannis V., Lekkas T.D. Modeling the formation of chlorination by-products in river waters with different quality. Chemosphere 2004, 55:409-420.
37. Novoselov K. Graphene: mind the gap. Nat. Mater. 2007, 6:720-721.
38. Pei Q.X., Zhang Y.W., Shenoy V.B. A molecular dynamics study of the mechanical properties of hydrogen functionalized graphene. Carbon 2010, 48:898-904.
39. Sardroodi J.J., Azamat J., Rastkar A., Yousefnia N.R. The preferential permeation of ions across carbon and boron nitride nanotubes. Chem. Phys. 2012, 403:105-112.
40. Schmidt M.W., Baldridge K.K., Boatz J.A., Elbert S.T., Gordon M.S., Jensen J.H., Koseki S., Matsunaga N., Nguyen K.A., Su S., Windus T.L., Dupuis M., Montgomery J.A. General atomic and molecular electronic structure system. J. Comput. Chem. 1993, 14:1347-1363.
41. Schrier J. Fluorinated and nanoporous graphene materials as sorbents for gas separations. ACS Appl. Mater. Interfaces 2011, 3:4451-4458.
42. Sint K., Wang B., Král P. Selective ion passage through functionalized graphene nanopores. J. Am. Chem. Soc. 2008, 130:16448-16449.
43. Suk M.E., Aluru N.R. Water transport through ultrathin graphene. J. Phys. Chem. Lett. 2010, 1:1590-1594.
44. Tsetseris L., Pantelides S.T. Graphene: an impermeable or selectively permeable membrane for atomic species?. Carbon 2014, 67:58-63.
45. Wang G.-S., Deng Y.-C., Lin T.-F. Cancer risk assessment from trihalomethanes in drinking water. Sci. Total Environ. 2007, 387:86-95.
46. Zhang H., Huang J.-W., Velasco J., Myhro K., Maldonado M., Tran D.D., Zhao Z., Wang F., Lee Y., Liu G., Bao W., Lau C.N. Transport in suspended monolayer and bilayer graphene under strain: a new platform for material studies. Carbon 2014, 69:336-341.
47. Zhu F., Tajkhorshid E., Schulten K. Pressure-induced water transport in membrane channels studied by molecular dynamics. Biophys. J. 2002, 83:154-160.
48. Zhu F., Tajkhorshid E., Schulten K. Theory and simulation of water permeation in aquaporin-1. Biophys. J. 2004, 86:50-57.