Separation of a heavy metal from water through a membrane containing boron nitride nanotubes: molecular dynamics simulations

Journal of Molecular Modeling

Volumn 20, Issue 10, 2014, Pages

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

^a UNIVERSITY OF TABRIZ   (Iran)

^b Yeungnam University   (South Korea)

Author keywords

Boron nitride nanotube; Desalination; Heavy metals; Molecular dynamics; Nanostructured membrane

Indexed keywords

BORON NITRIDE NANOTUBE; SILICON NITRIDE; WATER; ZINC ION;

AQUEOUS SOLUTION; ARTICLE; ELECTRIC CURRENT; ELECTRIC FIELD; EMBEDDING; IMMERSION; ION TRANSPORT; MEMBRANE; MOLECULAR DYNAMICS; STATIC ELECTRICITY;

EID: 84919815962     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-014-2468-1     Document Type: Article

References (56)

1. Stafiej A, Pyrzynska K (2007) Adsorption of heavy metal ions with carbon nanotubes. Sep Purif Technol 58(1):49–52. doi:10.1016/j.seppur.2007.07.008
2. 3 particles. J Univ Sci Technol Beijing 14(1):77–84. doi:10.1016/S1005-8850(07)60016-4
3. 2+ removal. J Membr Sci 452(0):300–310. doi:10.1016/j.memsci.2013.10.036
4. Han KN, Yu BY, Kwak S-Y (2012) Hyperbranched poly (amidoamine)/polysulfone composite membranes for Cd (II) removal from water. J Membr Sci 396(0):83–91. doi:10.1016/j.memsci.2011.12.048
5. Wang R, Guan S, Sato A, Wang X, Wang Z, Yang R, Hsiao BS, Chu B (2013) Nanofibrous microfiltration membranes capable of removing bacteria, viruses and heavy metal ions. J Membr Sci 446(0):376–382. doi:10.1016/j.memsci.2013.06.020
6. 2+ ions from aqueous solution. J Membr Sci 448(0):125–134. doi:10.1016/j.memsci.2013.07.052
7. Zhang L, Zhao Y-H, Bai R (2011) Development of a multifunctional membrane for chromatic warning and enhanced adsorptive removal of heavy metal ions: application to cadmium. J Membr Sci 379(1–2):69–79. doi:10.1016/j.memsci.2011.05.044
8. Huang K, Xiu Y, Zhu H (2013) Removal of heavy metal ions from aqueous solution by chemically modified mangosteen pericarp. Desalin Water Treat 51:1–9. doi:10.1080/19443994.2013.838522
9. Oyaro N, Juddy O, Murago EN, Gitonga E (2007) The contents of Pb, Cu, Zn and Cd in meat in nairobi, Kenya. Kenya Int J Food Agric Environ 5:119–121
10. Alyüz B, Veli S (2009) Kinetics and equilibrium studies for the removal of nickel and zinc from aqueous solutions by ion exchange resins. J Hazard Mater 167(1–3):482–488. doi:10.1016/j.jhazmat.2009.01.006
11. El Samrani AG, Lartiges BS, Villiéras F (2008) Chemical coagulation of combined sewer overflow: heavy metal removal and treatment optimization. Water Res 42(4–5):951–960. doi:10.1016/j.watres.2007.09.009
12. 2+ from rayon industry wastewater by combined electro-fenton treatment and chemical precipitation. Desalination 266(1–3):213–217. doi:10.1016/j.desal.2010.08.029
13. Cséfalvay E, Pauer V, Mizsey P (2009) Recovery of copper from process waters by nanofiltration and reverse osmosis. Desalination 240(1–3):132–142. doi:10.1016/j.desal.2007.11.070
14. Yanagisawa H, Matsumoto Y, Machida M (2010) Adsorption of Zn (II) and Cd (II) ions onto magnesium and activated carbon composite in aqueous solution. Appl Surf Sci 256(6):1619–1623. doi:10.1016/j.apsusc.2009.10.010
15. Alidokht L, Khataee AR, Reyhanitabar A, Oustan S (2011) Cr (VI) immobilization process in a Cr-spiked soil by zerovalent iron nanoparticles: optimization using response surface methodology. Clean 39(7):633–640. doi:10.1002/clen.201000461
16. 0 nanoparticles in aqueous solution. Desalination 270(1–3):105–110. doi:10.1016/j.desal.2010.11.028
17. Khataee AR, Kasiri MB, Alidokht L (2011) Application of response surface methodology in the optimization of photocatalytic removal of environmental pollutants using nanocatalysts. Environ Technol 32(15):1669–1684. doi:10.1080/09593330.2011.597432
18. Reyhanitabar A, Alidokht L, Khataee AR, Oustan S (2012) Application of stabilized Fe0 nanoparticles for remediation of Cr (VI)-spiked soil. Eur J Soil Sci 63(5):724–732. doi:10.1111/j.1365-2389.2012.01447.x
19. Golberg D, Bando Y, Tang CC, Zhi CY (2007) Boron nitride nanotubes. Adv Mater 19(18):2413–2432. doi:10.1002/adma.200700179
20. Anota EC, Cocoletzi G, Ramírez JFS (2013) Armchair BN nanotubes—levothyroxine interactions: a molecular study. J Mol Model 19(11):4991–4996. doi:10.1007/s00894-013-1999-1
21. Chigo Anota E, Cocoletzi G (2013) First-principles simulations of the chemical functionalization of (5,5) boron nitride nanotubes. J Mol Model 19(6):2335–2341. doi:10.1007/s00894-013-1782-3
22. Won CY, Aluru NR (2009) A chloride ion-selective boron nitride nanotube. Chem Phys Lett 478(4–6):185–190. doi:10.1016/j.cplett.2009.07.064
23. Chen X, Wu P, Rousseas M, Okawa D, Gartner Z, Zettl A, Bertozzi CR (2009) Boron nitride nanotubes are noncytotoxic and can be functionalized for interaction with proteins and cells. J Am Chem Soc 131(3):890–891. doi:10.1021/ja807334b
24. Nanok T, Artrith N, Pantu P, Bopp PA, Limtrakul J (2008) Structure and dynamics of water confined in single-wall nanotubes. J Phys Chem A 113(10):2103–2108. doi:10.1021/jp8088676
25. Akdim B, Pachter R, Duan X, Adams WW (2003) Comparative theoretical study of single-wall carbon and boron-nitride nanotubes. Phys Rev B Condens Matter 67(24):245404
26. Rubio A, Corkill JL, Cohen ML (1994) Theory of graphitic boron nitride nanotubes. Phys Rev B Condens Matter 49(7):5081–5084
27. Chopra NG, Luyken RJ, Cherrey K, Crespi VH, Cohen ML, Louie SG, Zettl A (1995) Boron nitride nanotubes. Science 269(5226):966–967. doi:10.1126/science.269.5226.966
28. Golberg D, Bando Y, Eremets M, Takemura K, Kurashima K, Yusa H (1996) Nanotubes in boron nitride laser heated at high pressure. Appl Phys Lett 69(14):2045–2047. doi:10.1063/1.116874
29. Lourie OR, Jones CR, Bartlett BM, Gibbons PC, Ruoff RS, Buhro WE (2000) CVD growth of boron nitride nanotubes. Chem Mater 12(7):1808–1810. doi:10.1021/cm000157q
30. Chen Y, Willis JP (1999) Mechanochemical synthesis of boron nitride nanotubes. Mater Sci Forum 312:173–178
31. Han W, Bando Y, Kurashima K, Sato T (1998) Synthesis of boron nitride nanotubes from carbon nanotubes by a substitution reaction. Appl Phys Lett 73(21):3085–3087. doi:10.1063/1.122680
32. Won CY, Aluru NR (2008) Structure and dynamics of water confined in a boron nitride nanotube. J Phys Chem C 112(6):1812–1818. doi:10.1021/jp076747u
33. Ebro H, Kim YM, Kim JH (2013) Molecular dynamics simulations in membrane-based water treatment processes: A systematic overview. J Membr Sci 438:112–125. doi:10.1016/j.memsci.2013.03.027
34. Tang D, Kim D (2014) Temperature effect on ion selectivity of potassium and sodium ions in solution. Chem Phys 428:14–18. doi:10.1016/j.chemphys.2013.10.018
35. Khosrozadeh A, Wang Q, Varadan VK (2014) Molecular simulations on separation of atoms with carbon nanotubes in torsion. Comput Mater Sci 81:280–283. doi:10.1016/j.commatsci.2013.08.030
36. Schmidt MW, Baldridge KK, Boatz JA, Elbert ST, Gordon MS, Jensen JH, Koseki S, Matsunaga N, Nguyen KA, Su S, Windus TL, Dupuis M, Montgomery JA (1993) General atomic and molecular electronic structure system. J Comput Chem 14(11):1347–1363. doi:10.1002/jcc.540141112
37. Won CY, Aluru NR (2007) Water permeation through a subnanometer boron nitride nanotube. J Am Chem Soc 129(10):2748–2749. doi:10.1021/ja0687318
38. Sardroodi JJ, Azamat J, Rastkar A, Yousefnia NR (2012) The preferential permeation of ions across carbon and boron nitride nanotubes. Chem Phys 403:105–112. doi:10.1016/j.chemphys.2012.05.017
39. Kalé L, Skeel R, Bhandarkar M, Brunner R, Gursoy A, Krawetz N, Phillips J, Shinozaki A, Varadarajan K, Schulten K (1999) NAMD2: greater scalability for parallel molecular dynamics. J Comput Phys 151(1):283–312. doi:10.1006/jcph.1999.6201
40. Azamat J, Sardroodi J (2014) The permeation of potassium and chloride ions through nanotubes: a molecular simulation study. Monatsh Chem 145(6):881–890. doi:10.1007/s00706-013-1136-y
41. Azamat J, Khataee A, Joo SW (2014) Functionalized graphene as a nanostructured membrane for removal of copper and mercury from aqueous solution: a molecular dynamics simulation study. J Mol Graphics Modell 53:112–117. doi:10.1016/j.jmgm.2014.07.013
42. Humphrey W, Dalke A, Schulten K (1996) VMD: visual molecular dynamics. J Mol Graphics 14(1):33–308. doi:10.1016/0263-7855(96)00018-5
43. Darden T, York D, Pedersen L (1993) Particle mesh Ewald: an N⋅log (N) method for Ewald sums in large systems. J Chem Phys 98(12):10089–10092. doi:10.1063/1.464397
44. Phillips JC, Braun R, Wang W, Gumbart J, Tajkhorshid E, Villa E, Chipot C, Skeel RD, Kalé L, Schulten K (2005) Scalable molecular dynamics with NAMD. J Comput Chem 26(16):1781–1802. doi:10.1002/jcc.20289
45. Jorgensen WL, Chandrasekhar J, Madura JD, Impey RW, Klein ML (1983) Comparison of simple potential functions for simulating liquid water. J Chem Phys 79(2):926–935. doi:10.1063/1.445869
46. MacKerell AD, Bashford D, Bellott DRL, Evanseck JD, Field MJ, Fischer S, Gao J, Guo H, Ha S, Joseph-McCarthy D, Kuchnir L, Kuczera K, Lau FTK, Mattos C, Michnick S, Ngo T, Nguyen DT, Prodhom B, Reiher WE, Roux B, Schlenkrich M, Smith JC, Stote R, Straub J, Watanabe M, Wiórkiewicz-Kuczera J, Yin D, Karplus M (1998) All-atom empirical potential for molecular modeling and dynamics studies of proteins. J Phys Chem B 102(18):3586–3616. doi:10.1021/jp973084f
47. Kjellander R, Greberg H (1998) Mechanisms behind concentration profiles illustrated by charge and concentration distributions around ions in double layers. J Electroanal Chem 450(2):233–251. doi:10.1016/S0022-0728(97)00641-4
48. Torrie GM, Valleau JP (1977) Nonphysical sampling distributions in monte carlo free-energy estimation: umbrella sampling. J Comput Phys 23(2):187–199. doi:10.1016/0021-9991(77)90121-8
49. Grossfield A (2014) WHAM: the weighted histogram analysis method, version 2.0.8. http://membrane.urmc.rochester.edu/content/wham.
50. Heisenberg WK (1969) The structure and properties of water. Oxford University Press, Oxford
51. Franks F (1973) Water, a comprehensive treatise. Plenum, New York.
52. Hilder TA, Gordon D, Chung S-H (2009) Salt rejection and water transport through boron nitride nanotubes. Small 5(19):2183–2190. doi:10.1002/smll.200900349
53. Peter C, Hummer G (2005) Ion transport through membrane-spanning nanopores studied by molecular dynamics simulations and continuum electrostatics calculations. Biophys J 89(4):2222–2234. doi:10.1529/biophysj.105.065946
54. Lee SH, Rasaiah JC (2009) Local dynamics and structure of the solvated hydroxide ion in water. Mol Simul 36(1):69–73. doi:10.1080/08927020903115252
55. Hummer G, Rasaiah JC, Noworyta JP (2001) Water conduction through the hydrophobic channel of a carbon nanotube. Nature 414(6860):188–190
56. Kang JW, Byun KR, Lee JY, Kong SC, Choi YW, Hwang HJ (2004) Molecular dynamics study on the field effect ion transport in carbon nanotube. Phys E 24(3–4):349–354. doi:10.1016/j.physe.2004.06.040