Molecular simulation of carbon nanotube membrane for Li+ and Mg2+ separation

Journal of Membrane Science

Volumn 444, Issue , 2013, Pages 327-331

  Yang, Dengfeng ^a   Liu, Qingzhi ^b   Li, Hongman ^a   Gao, Congjie ^a  

^a OCEAN UNIVERSITY OF CHINA   (China)

^b QINGDAO AGRICULTURAL UNIVERSITY   (China)

Author keywords

Carbon nanotube; Ion; Lithium; Magnesium; Membrane

Indexed keywords

CARBON NANOTUBE MEMBRANES; FREE-ENERGY DIFFERENCE; ION TRANSLOCATION; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR SIMULATIONS; POTENTIAL MEAN FORCES; POTENTIAL OF MEAN FORCE; TUBE DIAMETERS;

BIOPHYSICS; CARBON NANOTUBES; HYDROSTATIC PRESSURE; IONS; MAGNESIUM; MEMBRANES; MOLECULAR DYNAMICS; SEPARATION; TUBES (COMPONENTS);

LITHIUM;

LITHIUM ION; MAGNESIUM ION; SINGLE WALLED NANOTUBE;

ARTICLE; HYDROSTATIC PRESSURE; ION TRANSPORT; MOLECULAR DYNAMICS; PHASE SEPARATION; PRIORITY JOURNAL; SIMULATION;

EID: 84879258489     PISSN: 03767388     EISSN: 18733123     Source Type: Journal    
DOI: 10.1016/j.memsci.2013.05.019     Document Type: Article

References (26)

1. Kushnir D., Sanden B.A. The time dimension and lithium resource constraints for electric vehicles. Resour. Policy 2012, 37:93-103.
2. Ebensperger A., Maxwell P., Moscoso C. The lithium industry: its recent evolution and future prospects. Resour. Policy 2005, 30(3):218-231.
3. Zheng M., Liu X. Hydrochemistry of salt lakes of the Qinghai-Tibet Plateau, China. Aquat. Geochem. 2009, 15(1):293-320.
4. Hamzaoui A.H., M'nif A., Hammi H., Rokbani R. Contribution to the lithium recovery from brine. Desalination 2003, 158(1-3):221-224.
5. + uptake by lithium ion-sieve via the pH technique. Colloids Surf., A 2009, 334(1-3):34-39.
6. Umeno A., Miyai Y., Takagi N., Chitrakar R., Sakane K., Ooi K. Preparation and adsorptive properties of membrane-type adsorbents for lithium recovery from seawater. Ind. Eng. Chem. Res. 2002, 41(17):4281-4287.
7. Tsuchiya S., Nakatani Y., Ibrahim R., Ogawa S. Highly efficient separation of lithium chloride from seawater. J. Am. Chem. Soc. 2002, 124(18):4936-4937.
8. Iijima S. Helical microtubules of graphitic carbon. Nature 1991, 354:56-58.
9. Holt J.K., Park H.G., Wang Y., Stadermann M., Artyukhin A.B. Fast mass transport through sub-2-nanometer carbon nanotubes. Science 2006, 312:1034-1037.
10. Hummer G., Rasaiah J.C., Noworyta J.P. Water conduction through the hydrophobic channel of a carbon nanotube. Nature 2001, 414:188-190.
11. Striolo A. The mechanism of water diffusion in narrow carbon nanotubes. Nano Lett. 2006, 6:633-639.
12. Song C., Corry B. Intrinsic ion selectivity of narrow hydrophobic pores. J. Phys. Chem. 2009, 113(21):7642-7649.
13. Peter C., Hummer G. Ion transport through membrane-spanning nanopores studied by molecular dynamics simulations and continuum electrostatics calculations. Biophys. J. 2005, 89:2222-2234.
14. Liu H., Jameson C.J., Murad S. Molecular dynamics simulation of ion selectivity process in nanopores. Mol. Simulat. 2008, 34(2):169-175.
15. Phillips J.C., Braun R., Wang W., Gumbart J., Tajkhorshid E., Villa E., Chipot C., Skeel R.D., Kale L., Schulten K. Scalable molecular dynamics with NAMD. J. Comput. Chem. 2005, 26:1781-1802.
16. MacKerell A.D., Bashford D., Bellott M., 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., Wirkiewicz-Kuczera J., Yin D., Karplus M. J. Phys. Chem. B 1998, 102(18):3586-3616.
17. Zhu F., Tajkhorshid E., Schulten K. Pressure-induced water transport in membrane channels studied by molecular dynamics. Biophys. J. 2002, 83:154-160.
18. Zhu F., Tajkhorshid E., Schulten K. Theory and simulation of water permeation in aquaporin-1. Biophys. J. 2004, 86:50-57.
19. Darve E., Rodríguez-Gómez D., Pohorille A. Adaptive biasing force method for scalar and vector free energy calculations. J. Chem. Phys. 2008, 128(14):144120.
20. Hénin J., Fiorin G., Chipot C., Klein M.L. Exploring multidimensional free energy landscapes using time-dependent biases on collective variables. J. Chem Theory Comput. 2010, 6(1):35-47.
21. Corry B. Water and ion transport through functionalised carbon nanotubes: implications for desalination technology. Energy. Environ.Sci. 2011, 4:751-759.
22. Pavlov M., Siegbahn P.E.M., Sandstrom M. Hydration of beryllium, magnesium, calcium, and zinc ions using density functional theory. J. Phys. Chem. A. 1998, 102:219-228.
23. + in liquid water. J. Am. Chem. Soc. 2000, 122:966-967.
24. Shannon R.D. Revised effective ionic radii and systematic studies of interatomie distances in halides and chaleogenides. Acta Crystallogr. 1976, A32:751-767.
25. Thomas M., Jayatilaka D., Corry B. The predominant role of coordination number in potassium channel selectivity. Biophys. J. 2007, 93:2635-2643.
26. Corry B. Designing carbon nanotube membranes for efficient water desalination. J. Phys. Chem. B 2008, 112:1427-1434.