Thermostat choice significantly influences water flow rates in molecular dynamics studies of carbon nanotubes

Microfluidics and Nanofluidics

Volumn 18, Issue 1, 2015, Pages 41-47

  Thomas, Michael ^a,b   Corry, Ben ^a  

^a AUSTRALIAN NATIONAL UNIVERSITY   (Australia)

^b LA TROBE UNIVERSITY   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

CARBON NANOTUBES; HYDRAULICS; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; POROUS MATERIALS; THERMOSTATS; WATER FILTRATION;

CONTROL TEMPERATURES; CONVENTIONAL POROUS MATERIALS; FLOW ENHANCEMENT; MOLECULAR SIMULATIONS; SIMULATION DATA; WATER FLOW RATE; WATER FLOWS; WATER PERMEABILITY;

FLOW OF WATER;

EID: 84920706584     PISSN: 16134982     EISSN: 16134990     Source Type: Journal    
DOI: 10.1007/s10404-014-1406-y     Document Type: Article

References (42)

1. Andersen HC (1980) Molecular-dynamics simulations at constant pressure and-or temperature. J Chem Phys 72:2384–2393
2. Basconi JE, Shirts MR (2013) Effects of temperature control algorithms on transport properties and kinetics in molecular dynamics simulations. J Chem Theory Comput 9:2887–2899
3. Berendsen HJC, Postma JPM, Vangunsteren WF, Dinola A, Haak JR (1984) Molecular-dynamics with coupling to an external bath. J Chem Phys 81:3684–3690
4. Cohen-Tanugi D, Grossman JC (2012) Water desalination across nanoporous graphene. Nano Lett 12:3602–3608
5. Corry B (2008) Designing carbon nanotube membranes for efficient water desalination. J Phys Chem B 112:1427–1434
6. Corry B (2011) Water and ion transport through functionalised carbon nanotubes: implications for desalination technology. Energ Environ Sci 4:751–759
7. Gong XJ, Li JY, Zhang H, Wan RZ, Lu HJ, Wang S, Fang HP (2008) Enhancement of water permeation across a nanochannel by the structure outside the channel. Phys Rev Lett 101:257801
8. Gong XJ, Li JC, Xu K, Wang JF, Yang H (2010) A controllable molecular Sieve for Na+ and K+ ions. J Am Chem Soc 132:1873–1877
9. Groot RD, Warren PB (1997) Dissipative particle dynamics: bridging the gap between atomistic and mesoscopic simulation. J Chem Phys 107:4423–4435
10. Hilder TA, Gordon D, Chung SH (2009) Salt rejection and water transport through boron nitride nanotubes. Small 5:2183–2190
11. Hilder TA, Yang R, Ganesh V, Gordon D, Bliznyuk A, Rendell AP, Chung SH (2010) Validity of current force fields for simulations on boron nitride nanotubes. Micro Nano Lett 5:150–156
12. Holt JK, Park HG, Wang YM, Stadermann M, Artyukhin AB, Grigoropoulos CP, Noy A, Bakajin O (2006) Fast mass transport through sub-2-nanometer carbon nanotubes. Science 312:1034–1037
13. Hoover WG (1985) Canonical dynamics—equilibrium phase-space distributions. Phys Rev A 31:1695–1697
14. Hummer G, Rasaiah JC, Noworyta JP (2001) Water conduction through the hydrophobic channel of a carbon nanotube. Nature 414:188–190
15. Hunenberger P (2005) Thermostat algorithms for molecular dynamics simulations. Adv Polym Sci 173:105–147
16. Joseph S, Aluru NR (2008) Why are carbon nanotubes fast transporters of water? Nano Lett 8:452–458
17. Kalra A, Garde S, Hummer G (2003) Osmotic water transport through carbon nanotube membranes. P Natl Acad Sci USA 100:10175–10180
18. Kannam SK, Todd BD, Hansen JS, Daivis PJ (2013) How fast does water flow in carbon nanotubes? J Chem Phys 138:094701
19. Khademi M, Sahimi M (2011) Molecular dynamics simulation of pressure-driven water flow in silicon-carbide nanotubes. J Chem Phys 135:204509
20. Koopman EA, Lowe CP (2006) Advantages of a Lowe–Andersen thermostat in molecular dynamics simulations. J Chem Phys 124:204103
21. Krishnan TVS, Babu JS, Sathian SP (2013) A molecular dynamics study on the effect of thermostat selection on the physical behaviour of water molecules inside single walled carbon nanotubes. J Mol Liq 188:42–48
22. Li PH, Lim XD, Zhu YW, Yu T, Ong CK, Shen ZX, Wee ATS, Sow CH (2007) Tailoring wettability change on aligned and patterned carbon nanotube films for selective assembly. J Phys Chem B 111:1672–1678
23. Liu HM, Murad S, Jameson CJ (2006) Ion permeation dynamics in carbon nanotubes. J Chem Phys 125:084713
24. Majumder M, Corry B (2011) Anomalous decline of water transport in covalently modified carbon nanotube membranes. Chem Commun 47:7683–7685
25. Majumder M, Chopra N, Andrews R, Hinds BJ (2005) Nanoscale hydrodynamics: enhanced flow in carbon nanotubes (vol 438, p 44, 2005). Nature 438:930
26. Mark P, Nilsson L (2001) Structure and dynamics of the TIP3P, SPC, and SPC/E water models at 298 K. J Phys Chem A 105:9954–9960
27. Nicholls WD, Borg MK, Lockerby DA, Reese JM (2012a) Water transport through (7,7) carbon nanotubes of different lengths using molecular dynamics. Microfluid Nanofluid 12:257–264
28. Nicholls WD, Borg MK, Lockerby DA, Reese JM (2012b) Water transport through carbon nanotubes with defects. Mol Simulat 38:781–785
29. Nose S (1984) A unified formulation of the constant temperature molecular-dynamics methods. J Chem Phys 81:511–519
30. Peter C, Hummer G (2005) Ion transport through membrane-spanning nanopores studied by molecular dynamics simulations and continuum electrostatics calculations. Biophys J 89:2222–2234
31. Ritos K, Mattia D, Calabro F, Reese JM (2014) Flow enhancement in nanotubes of different materials and lengths. J Chem Phys 140:014702
32. Rosta E, Buchete NV, Hummer G (2009) Thermostat artifacts in replica exchange molecular dynamics simulations. J Chem Theory Comput 5:1393–1399
33. Song C, Corry B (2009) Intrinsic ion selectivity of narrow hydrophobic pores. J Phys Chem B 113:7642–7649
34. Stoyanov SD, Groot RD (2005) From molecular dynamics to hydrodynamics: a novel Galilean invariant thermostat. J Chem Phys 122:114112
35. Su JY, Guo HX (2012) Effect of nanochannel dimension on the transport of water molecules. J Phys Chem B 116:5925–5932
36. Suk ME, Raghunathan AV, Aluru NR (2008) Fast reverse osmosis using boron nitride and carbon nanotubes. Appl Phys Lett 92:133120
37. Thomas JA, McGaughey AJH (2008) Reassessing fast water transport through carbon nanotubes. Nano Lett 8:2788–2793
38. Thomas JA, McGaughey AJH, Kuter-Arnebeck O (2010) Pressure-driven water flow through carbon nanotubes: insights from molecular dynamics simulation. Int J Therm Sci 49:281–289
39. Won CY, Aluru NR (2007) Water permeation through a subnanometer boron nitride nanotube. J Am Chem Soc 129:2748–2749
40. Won CY, Aluru NR (2008) Structure and dynamics of water confined in a boron nitride nanotube. J Phys Chem C 112:1812–1818
41. Won CY, Joseph S, Aluru NR (2006) Effect of quantum partial charges on the structure and dynamics of water in single-walled carbon nanotubes. J Chem Phys 125:114701
42. Zhu FQ, Schulten K (2003) Water and proton conduction through carbon nanotubes as models for biological channels. Biophys J 85:236–244