Macroscopically ordered water in nanopores

Proceedings of the National Academy of Sciences of the United States of America

Volumn 105, Issue 36, 2008, Pages 13218-13222

  Köfinger, Jürgen ^a   Hummer, Gerhard ^b   Dellago, Christoph ^a  

^a UNIVERSITY OF VIENNA   (Austria)

^b NATIONAL INSTITUTE OF DIABETES AND DIGESTIVE AND KIDNEY DISEASES   (United States)

Author keywords

1D confinement; Antiferro electric; Carbon nanotubes; Phase transition; Proton transfer

Indexed keywords

AMPHOLYTE; FUEL; NANOTUBE; PROTON; WATER;

ARTICLE; BATH; COMPARATIVE STUDY; DIPOLE; GAS; MODEL; MOLECULE; NANOPORE; PRIORITY JOURNAL; PROTON TRANSPORT; SIMULATION; THERMODYNAMICS; TUBE; VAPOR PRESSURE; WATER VAPOR;

MODELS, MOLECULAR; MOLECULAR CONFORMATION; NANOSTRUCTURES; POROSITY; PROBABILITY; WATER;

EID: 51649118113     PISSN: 00278424     EISSN: 10916490     Source Type: Journal    
DOI: 10.1073/pnas.0801448105     Document Type: Article

References (33)

1. Rasaiah JC, Garde S, Hummer G (2008) Water in nonpolar confinement: From nanotubes to proteins and beyond. Annu Rev Phys Chem 59:713-740.
2. Hille B (2001) Ion Channels in Excitable Membranes (Sinauer Associates, Sunderland, MA), 3rd Ed.
3. Zhu F, Schulten K (2003) Water and proton conduction through carbon nanotubes as models for biological channels. Biophys J 85:236-244.
4. Kalra A, Garde S, Hummer G (2003) Osmotic water transport through carbon nanotube membranes. Proc Natl Acad Sci USA 100:10175-10180.
5. Holt JK, Noy A, Huser T, Eaglesham D, Bakajin O (2004) Fabrication of a carbon nanotube-embedded silicon nitride membrane for studies of nanometer-scale mass transport. Nano Lett 4:2245-2250.
6. Kreuer KD, Paddison SJ, Spohr E, Schuster M (2004) Transport in proton conductors for fuel-cell applications: Simulations, elementary reactions, and phenomenology. Chem Rev 104:4637-4678.
7. Holt JK, et al. (2006) Fast mass transport through sub-2-nanometer carbon nanotubes. Science 312:1034-1037.
8. Liu X, Bigioni TP, Xu Y, Cassel AM, Cruden BA (2006) Vertically aligned dense carbon nanotube growth with diameter control by block copolymer micell catalyst templates. J Phys Chem B 110:20102-20106.
9. Hummer G, Rasaiah JC, Noworyta JP (2001) Water conduction through the hydrophobic channel of a carbon nanotube. Nature 414:188-190.
10. Hummer G (2007) Water, proton, and ion transport: from nanotubes to proteins. Mol Phys 105:201-207.
11. Dellago C, Naor MM, Hummer G (2003) Proton transport through water-filled carbon nanotubes. Phys Rev Lett 90:105902.
12. Dellago C, Hummer G (2006) Kinetics and mechanism of proton transport across membrane nanopores. Phys Rev Lett 97:245901.
13. Dellago C, Naor MM (2005) Dipole moment of water molecules in narrow pores. Comput Phys Commun 169:36-39.
14. Vaitheeswaran S, Rasaiah JC, Hummer G (2004) Electric field and temperature effects on water in the narrow nonpolar pores of carbon nanotubes. J Chem Phys 121:7955-7965.
15. Ruelle D (1968) Statistical Mechanics of a one-dimensional lattice gas. Commun Math Phys 9:67-278.
16. Luijten E, Blöte HWJ (1997) Classical critical behavior of spin models with long-range interactions. Phys Rev B 56:8945-8958.
17. Striolo A, Chialvo AA, Gubbins KE, Cummings PT (2005) Water in carbon nanotubes: Adsorption isotherms and thermodynamic properties from molecular simulation. J Chem Phys 122:234712.
18. Maibaum L, Chandler D (2003) A coarse-grained model of water confined in a hydrophobic tube. J Phys Chem B 107:1189-1193.
19. Waghe A, Rasaiah JC, Hummer G (2002) Filling and emptying kinetics of carbon nanotubes in water. J Chem Phys 117:10789-10795.
20. Berezhkovskii A, Hummer G (2002) Single-file transport of water molecules through a carbon nanotube. Phys Rev Lett 89:064503.
21. Wang F, Landau DP (2001) Determining the density of states for classical statistical models: A random walk algorithm to produce a flat histogram. Phys Rev E 64:056101.
22. Best RB, Hummer G (2005) Reaction coordinates and rates from transition paths. Proc Natl Acad Sci USA 102:6732-6737.
23. van Kampen NG (1992) Stochastic Processes in Physics and Chemistry (Elsevier, Amsterdam), 1st Ed.
24. De Groot BL, Grubmüller H (2001) Water permeation across biological membranes: Mechanism and dynamics of aquaporin-1 and GlpF. Science 294:2353-2357.
25. Tajkhorshid E, et al. (2002) Control of the selectivity of the aquaporin water channel family by global orientational tuning. Science 296:525-530.
26. Matyushov DV (2007) Dielectric response of one-dimensional polar chains. J Chem Phys 127:054702.
27. Saha SK, Chakravorty D (2006) One-dimensional organic giant dielectrics. Appl Phys Lett 89:043117.
28. Lee J, Teitel S (1992) Phase transitions in classical two-dimensional lattice Coulomb gases. Phys Rev B 46:3247-3262.
29. Chui ST, Weeks JD (1976) Phase transitions in the two dimensional Coulomb gas, and the interfacial roughening transition. Phys Rev B 14:4978-4982.
30. Abramowitz M, Stegun IA (1965) Handbook of Mathematical Functions (Dover Publications, New York), 1st Ed.
31. Jorgensen WL, Chandrasekhar J, Madura JD, Impey RW, Klein ML, (1983) Comparison of simple potential functions for simulating liquid water. J Chem Phys 79:926-935.
32. Andreev S, Reichman D, Hummer G (2005) Effect of flexibility on hydrophobic behavior of nanotube water channels. J Chem Phys 123:194502.
33. Frenkel D, Smit B (2002) Understanding Molecular Simulation: From Algorithms to Applications (Academic, San Diego), 1st Ed.