Phase Transitions of Water in Graphite and Mica Pores

We report all-atom molecular dynamics simulations of water confined in graphite and mica slit pores of variable size ranging from 10 to 60 A. For each pore size, we demonstrate that the confinement not only reduces the critical temperature of the water but also introduces inhomogeneity in the system that, in turn, results in different vapor–liquid coexistence densities at different layers of the pore. We report, in detail, the contribution of different layers toward the vapor–liquid phase diagram of the confined water in graphite and mica slit pores. We also present the hydrogen bonding (HB) distribution in various layers and the ordering of water molecules near the surface of pore. Bond orientational order calculations of water near the surface of the pores indicate that water molecules tend to order near the mica surface whereas the ordering is absent for the case of graphite pores.

[1]  B. Berne,et al.  Nanoscale dewetting transition in protein complex folding. , 2007, The journal of physical chemistry. B.

[2]  P. Cummings,et al.  Direct evidence for fluid–solid transition of nanoconfined fluids , 2010 .

[3]  Ronen Zangi,et al.  Water confined to a slab geometry: a review of recent computer simulation studies , 2004 .

[4]  A. Geiger,et al.  Water in nanopores: II. The liquid–vapour phase transition near hydrophobic surfaces , 2004 .

[5]  Kenichiro Koga,et al.  Formation of ordered ice nanotubes inside carbon nanotubes , 2001, Nature.

[6]  C. Vega,et al.  A general purpose model for the condensed phases of water: TIP4P/2005. , 2005, The Journal of chemical physics.

[7]  M. C. Gordillo,et al.  Structure of water nanoconfined between hydrophobic surfaces. , 2005, The Journal of chemical physics.

[8]  G. Hummer,et al.  Water conduction through the hydrophobic channel of a carbon nanotube , 2001, Nature.

[9]  H. Stanley,et al.  Hydrogen-bond dynamics of water in a quasi-two-dimensional hydrophobic nanopore slit. , 2009, Physical review. E, Statistical, nonlinear, and soft matter physics.

[10]  Pablo G Debenedetti,et al.  Phase transitions induced by nanoconfinement in liquid water. , 2009, Physical review letters.

[11]  J. Singh,et al.  Surface tension and vapor-liquid phase coexistence of confined square-well fluid. , 2003, The Journal of chemical physics.

[12]  P. C. Hohenberg,et al.  Phase Transitions and Static Spin Correlations in Ising Models with Free Surfaces , 1972 .

[13]  H. Koerner,et al.  Force Field for Mica-Type Silicates and Dynamics of Octadecylammonium Chains Grafted to Montmorillonite , 2005 .

[14]  P. C. Hohenberg,et al.  Surface effects on magnetic phase transitions , 1974 .

[15]  U. Raviv,et al.  Viscosity of ultra-thin water films confined between hydrophobic or hydrophilic surfaces , 2002 .

[16]  P. Debenedetti,et al.  Effect of surface polarity on the structure and dynamics of water in nanoscale confinement. , 2009, The journal of physical chemistry. B.

[17]  Ruhong Zhou,et al.  Hydrophobic Collapse in Multidomain Protein Folding , 2004, Science.

[18]  Steve Plimpton,et al.  Fast parallel algorithms for short-range molecular dynamics , 1993 .

[19]  Aa Anton Darhuber,et al.  PRINCIPLES OF MICROFLUIDIC ACTUATION BY MODULATION OF SURFACE STRESSES , 2005 .

[20]  A. Oleinikova,et al.  Percolation transition of hydration water in biosystems , 2006 .

[21]  D. Swiatla-Wojcik.  Evaluation of the criteria of hydrogen bonding in highly associated liquids , 2007 .

[22]  K. Gubbins,et al.  Global phase diagrams for freezing in porous media , 2002 .

[23]  D. Chandler,et al.  Hydrogen-bond kinetics in liquid water , 1996, Nature.

[24]  K. Gubbins,et al.  Melting/freezing behavior of a fluid confined in porous glasses and MCM-41: Dielectric spectroscopy and molecular simulation , 2001 .

[25]  N. D. Mermin,et al.  Crystalline Order in Two Dimensions , 1968 .

[26]  E. Kumacheva,et al.  Simple liquids confined to molecularly thin layers. I. Confinement-induced liquid-to-solid phase transitions , 1998 .

[27]  On the Heat of Adsorption at Layering Transitions in Adsorption of Noble Gases and Nitrogen on Graphite , 2010 .

[28]  Ravi Radhakrishnan,et al.  Effect of the fluid-wall interaction on freezing of confined fluids: Toward the development of a global phase diagram , 2000 .

[29]  S. Granick,et al.  Viscosity of interfacial water. , 2001, Physical review letters.

[30]  E. Kumacheva,et al.  Confinement-Induced Phase Transitions in Simple Liquids , 1995, Science.

[31]  Peter T. Cummings,et al.  Phase transitions in nanoconfined fluids: The evidence from simulation and theory , 2010 .

[32]  A. Oleinikova,et al.  The temperature dependence of the heat capacity of hydration water near biosurfaces from molecular simulations , 2010 .

[33]  H. D. Cochran,et al.  Molecular simulation of the transition from liquidlike to solidlike behavior in complex fluids confined to nanoscale gaps , 2001 .

[34]  S. Dietrich,et al.  Multicritical behaviour at surfaces , 1983 .

[35]  S. K. Jain,et al.  Freezing of argon in ordered and disordered porous carbon , 2007 .