Critical behavior of a water monolayer under hydrophobic confinement

The properties of water can have a strong dependence on the confinement. Here, we consider a water monolayer nanoconfined between hydrophobic parallel walls under conditions that prevent its crystallization. We investigate, by simulations of a many-body coarse-grained water model, how the properties of the liquid are affected by the confinement. We show, by studying the response functions and the correlation length and by performing finite-size scaling of the appropriate order parameter, that at low temperature the monolayer undergoes a liquid-liquid phase transition ending in a critical point in the universality class of the two-dimensional (2D) Ising model. Surprisingly, by reducing the linear size L of the walls, keeping the walls separation h constant, we find a 2D-3D crossover for the universality class of the liquid-liquid critical point for , i.e. for a monolayer thickness that is small compared to its extension. This result is drastically different from what is reported for simple liquids, where the crossover occurs for , and is consistent with experimental results and atomistic simulations. We shed light on these findings showing that they are a consequence of the strong cooperativity and the low coordination number of the hydrogen bond network that characterizes water.

[1]  Sandro Scandolo,et al.  Liquid–liquid phase transition in compressed hydrogen from first-principles simulations , 2003, Proceedings of the National Academy of Sciences of the United States of America.

[2]  Antonio Coniglio,et al.  Phase transitions in the Potts spin-glass model , 1998 .

[3]  Giancarlo Franzese,et al.  Water at Biological and Inorganic Interfaces , 2013, Food Biophysics.

[4]  David T. Limmer,et al.  The putative liquid-liquid transition is a liquid-solid transition in atomistic models of water. II. , 2013, The Journal of chemical physics.

[5]  H. Eugene Stanley,et al.  The Widom line of supercooled water , 2007 .

[6]  Fernando Bresme,et al.  Anomalous dielectric behavior of water in ionic newton black films. , 2004, Physical review letters.

[7]  Hajime Tanaka,et al.  Critical-Like Phenomena Associated with Liquid-Liquid Transition in a Molecular Liquid , 2004, Science.

[8]  Alan K Soper Density minimum in supercooled confined water , 2011, Proceedings of the National Academy of Sciences.

[9]  Chung-Yuan Mou,et al.  Density hysteresis of heavy water confined in a nanoporous silica matrix , 2011, Proceedings of the National Academy of Sciences.

[10]  Ronen Zangi,et al.  Monolayer ice. , 2003, Physical review letters.

[11]  Huaiyu Zhu On Information and Sufficiency , 1997 .

[12]  Lisandro Hernández de la Peña,et al.  Temperature dependence of quantum effects in liquid water. , 2005, Journal of the American Chemical Society.

[13]  Francois Gygi,et al.  Strongly Anisotropic Dielectric Relaxation of Water at the Nanoscale , 2013 .

[14]  Hiroshi Mataki,et al.  Liquid-liquid transition in the molecular liquid triphenyl phosphite. , 2004, Physical review letters.

[15]  Sastry,et al.  Singularity-free interpretation of the thermodynamics of supercooled water. , 1998, Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics.

[16]  Paul F. McMillan,et al.  Pressure-induced amorphization and polyamorphism: Inorganic and biochemical systems , 2014 .

[17]  Giancarlo Franzese,et al.  Large decrease of fluctuations for supercooled water in hydrophobic nanoconfinement. , 2010, Physical review letters.

[18]  Anders Nilsson,et al.  Fluctuations in ambient water , 2012 .

[19]  K. Binder,et al.  Finite-size scaling for near-critical continuum fluids at constant pressure , 1996 .

[20]  Giancarlo Franzese,et al.  Water at Interface with Proteins , 2010, 1010.4984.

[21]  P. Debenedetti,et al.  The liquid-liquid transition in supercooled ST2 water: a comparison between umbrella sampling and well-tempered metadynamics. , 2013, Faraday discussions.

[22]  Ken-ichiro Murata,et al.  General nature of liquid–liquid transition in aqueous organic solutions , 2013, Nature Communications.

[23]  H. Eugene Stanley,et al.  Effect of hydrogen bond cooperativity on the behavior of water , 2008, Proceedings of the National Academy of Sciences.

[24]  H. Eugene Stanley,et al.  More than one dynamic crossover in protein hydration water , 2009, Proceedings of the National Academy of Sciences.

[25]  H. E. Stanley,et al.  Nanoscale Dynamics of Phase Flipping in Water near its Hypothesized Liquid-Liquid Critical Point , 2011, Scientific Reports.

[26]  Ricci,et al.  Structures of high-density and low-density water , 2000, Physical review letters.

[27]  M. Mezouar,et al.  Nature of the first-order phase transition in fluid phosphorus at high temperature and pressure. , 2003, Physical review letters.

[28]  H. Stanley,et al.  The relationship between liquid, supercooled and glassy water , 1998, Nature.

[29]  H E Stanley,et al.  Finite-size scaling investigation of the liquid-liquid critical point in ST2 water and its stability with respect to crystallization. , 2013, The Journal of chemical physics.

[30]  Giancarlo Franzese,et al.  Understanding the role of hydrogen bonds in water dynamics and protein stability , 2012, Journal of biological physics.

[31]  D. Paparo,et al.  Dielectric relaxation dynamics of water in model membranes probed by terahertz spectroscopy. , 2009, Biophysical journal.

[32]  Osamu Shimomura,et al.  Macroscopic Separation of Dense Fluid Phase and Liquid Phase of Phosphorus , 2004, Science.

[33]  Francesco Sciortino,et al.  Free energy surface of ST2 water near the liquid-liquid phase transition. , 2012, The Journal of chemical physics.

[34]  H. Eugene Stanley,et al.  Phase transitions in confined water nanofilms , 2010 .

[35]  Osamu Shimomura,et al.  A first-order liquid–liquid phase transition in phosphorus , 2000, Nature.

[36]  Hajime Tanaka,et al.  Bond orientational order in liquids: Towards a unified description of water-like anomalies, liquid-liquid transition, glass transition, and crystallization , 2012, The European Physical Journal E.

[37]  Christopher M. Martin,et al.  Detection of First-Order Liquid/Liquid Phase Transitions in Yttrium Oxide-Aluminum Oxide Melts , 2008, Science.

[38]  Francesco Sciortino,et al.  Study of the ST2 model of water close to the liquid-liquid critical point. , 2011, Physical chemistry chemical physics : PCCP.

[39]  Limei Xu,et al.  Relation between the Widom line and the dynamic crossover in systems with a liquid-liquid phase transition. , 2005, Proceedings of the National Academy of Sciences of the United States of America.

[40]  David Chandler,et al.  The putative liquid-liquid transition is a liquid-solid transition in atomistic models of water , 2014 .

[41]  Giancarlo Franzese,et al.  Understanding diffusion and density anomaly in a coarse-grained model for water confined between hydrophobic walls. , 2011, The journal of physical chemistry. B.

[42]  Yang Liu,et al.  Finite-size scaling study of the vapor-liquid critical properties of confined fluids: Crossover from three dimensions to two dimensions. , 2010, The Journal of chemical physics.

[43]  Chung-Yuan Mou,et al.  The anomalous behavior of the density of water in the range 30 K < T < 373 K , 2007, Proceedings of the National Academy of Sciences of the United States of America.

[44]  Ken-ichiro Murata,et al.  Liquid-liquid transition without macroscopic phase separation in a water-glycerol mixture. , 2012, Nature materials.

[45]  R. Righini,et al.  Evidence of two distinct local structures of water from ambient to supercooled conditions , 2013, Nature Communications.

[46]  Yang Liu,et al.  Liquid-liquid transition in ST2 water. , 2012, The Journal of chemical physics.

[47]  M. Anisimov,et al.  Entropy-driven liquid–liquid separation in supercooled water , 2012, Scientific Reports.

[48]  Sergey V. Buldyrev,et al.  Generic mechanism for generating a liquid–liquid phase transition , 2001, Nature.

[49]  R. Rosenfeld Nature , 2009, Otolaryngology--head and neck surgery : official journal of American Academy of Otolaryngology-Head and Neck Surgery.

[50]  Srikanth Sastry,et al.  Liquid–liquid phase transition in supercooled silicon , 2003, Nature materials.

[51]  J. Hansen,et al.  Dielectric permittivity profiles of confined polar fluids. , 2005, The Journal of chemical physics.

[52]  Hideki Tanaka,et al.  A self-consistent phase diagram for supercooled water , 1996, Nature.

[53]  Harry Eugene Stanley,et al.  Cluster Monte Carlo and numerical mean field analysis for the water liquid-liquid phase transition , 2008, Comput. Phys. Commun..

[54]  Anders Nilsson,et al.  Resonant inelastic X-ray scattering of liquid water , 2013 .

[55]  Peter H. Poole,et al.  Density minimum and liquid–liquid phase transition , 2005, cond-mat/0504574.

[56]  Nancy E Levinger,et al.  Confinement or the nature of the interface? Dynamics of nanoscopic water. , 2007, Journal of the American Chemical Society.

[57]  P Ganesh,et al.  Liquid-liquid transition in supercooled silicon determined by first-principles simulation. , 2008, Physical review letters.

[58]  Athanassios Z. Panagiotopoulos,et al.  Monte Carlo methods for phase equilibria of fluids , 2000 .

[59]  Carlos Vega,et al.  Widom line and the liquid-liquid critical point for the TIP4P/2005 water model. , 2010, The Journal of chemical physics.

[60]  Giancarlo Franzese,et al.  Intramolecular coupling as a mechanism for a liquid-liquid phase transition. , 2003, Physical review. E, Statistical, nonlinear, and soft matter physics.

[61]  Paola Gallo,et al.  Ising universality class for the liquid-liquid critical point of a one component fluid: a finite-size scaling test. , 2012, Physical review letters.

[62]  M. Anisimov,et al.  Peculiar thermodynamics of the second critical point in supercooled water. , 2011, The journal of physical chemistry. B.

[63]  H. Eugene Stanley,et al.  Phase behaviour of metastable water , 1992, Nature.

[64]  N. Quirke,et al.  nnano.2006.175 Review.indd , 2007 .

[65]  Giancarlo Franzese,et al.  Isotropic soft-core potentials with two characteristic length scales and anomalous behaviour , 2010, 1005.1041.

[66]  P. Gallo,et al.  Water at interfaces , 2010, Journal of physics. Condensed matter : an Institute of Physics journal.

[67]  Stephan Gekle,et al.  Dielectric profile of interfacial water and its effect on double-layer capacitance. , 2011, Physical review letters.

[68]  Donald R Paul,et al.  Creating New Types of Carbon-Based Membranes , 2012, Science.

[69]  Srikanth Sastry,et al.  SINGULARITY-FREE INTERPRETATION OF THE THERMODYNAMICS OF SUPERCOOLED WATER , 1996 .