How Water’s Properties Are Encoded in Its Molecular Structure and Energies

Brini, Emiliano; Fennell, Christopher J.; Fernandez-Serra, Marivi; Hribar-Lee, Barbara; Lukšič, Miha; Dill, Ken A.

doi:10.1021/acs.chemrev.7b00259

Title: How Water’s Properties Are Encoded in Its Molecular Structure and Energies

Abstract

How are water’s material properties encoded within the structure of the water molecule? This is pertinent to understanding Earth’s living systems, its materials, its geochemistry and geophysics, and a broad spectrum of its industrial chemistry. Water has distinctive liquid and solid properties: It is highly cohesive. It has volumetric anomalies—water’s solid (ice) floats on its liquid; pressure can melt the solid rather than freezing the liquid; heating can shrink the liquid. It has more solid phases than other materials. Its supercooled liquid has divergent thermodynamic response functions. Its glassy state is neither fragile nor strong. Its component ions—hydroxide and protons—diffuse much faster than other ions. Aqueous solvation of ions or oils entails large entropies and heat capacities. We review how these properties are encoded within water’s molecular structure and energies, as understood from theories, simulations, and experiments. Like simpler liquids, water molecules are nearly spherical and interact with each other through van der Waals forces. Unlike simpler liquids, water’s orientation-dependent hydrogen bonding leads to open tetrahedral cage-like structuring that contributes to its remarkable volumetric and thermal properties.

Authors:

Brini, Emiliano; Fennell, Christopher J. ^[1]; Fernandez-Serra, Marivi; Hribar-Lee, Barbara ^[2]; Lukšič, Miha ^[2];

Department of Chemistry, Oklahoma State University, Stillwater, Oklahoma 74078, United States
Faculty of Chemistry and Chemical Technology, University of Ljubljana, Večna pot 113, SI-1000 Ljubljana, Slovenia

Publication Date:: Tue Sep 26 00:00:00 EDT 2017

Research Org.:: Stony Brook Univ., NY (United States)

Sponsoring Org.:: USDOE

OSTI Identifier:: 1394872

Alternate Identifier(s):: OSTI ID: 1507717

Grant/Contract Number:: FG02-09ER16052; SC0001137

Resource Type:: Published Article

Journal Name:: Chemical Reviews

Additional Journal Information:: Journal Name: Chemical Reviews Journal Volume: 117 Journal Issue: 19; Journal ID: ISSN 0009-2665

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats


                    Brini, Emiliano, Fennell, Christopher J., Fernandez-Serra, Marivi, Hribar-Lee, Barbara, Lukšič, Miha, and Dill, Ken A. How Water’s Properties Are Encoded in Its Molecular Structure and Energies.  United States: N. p., 2017. 
Web.  doi:10.1021/acs.chemrev.7b00259.

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                    Brini, Emiliano, Fennell, Christopher J., Fernandez-Serra, Marivi, Hribar-Lee, Barbara, Lukšič, Miha, & Dill, Ken A. How Water’s Properties Are Encoded in Its Molecular Structure and Energies.  United States.  https://doi.org/10.1021/acs.chemrev.7b00259

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                    Brini, Emiliano, Fennell, Christopher J., Fernandez-Serra, Marivi, Hribar-Lee, Barbara, Lukšič, Miha, and Dill, Ken A. Tue .  
"How Water’s Properties Are Encoded in Its Molecular Structure and Energies".  United States.  https://doi.org/10.1021/acs.chemrev.7b00259.

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@article{osti_1394872,

  title        = {How Water’s Properties Are Encoded in Its Molecular Structure and Energies},

  author       = {Brini, Emiliano and Fennell, Christopher J. and Fernandez-Serra, Marivi and Hribar-Lee, Barbara and Lukšič, Miha and Dill, Ken A.},

  abstractNote = {How are water’s material properties encoded within the structure of the water molecule? This is pertinent to understanding Earth’s living systems, its materials, its geochemistry and geophysics, and a broad spectrum of its industrial chemistry. Water has distinctive liquid and solid properties: It is highly cohesive. It has volumetric anomalies—water’s solid (ice) floats on its liquid; pressure can melt the solid rather than freezing the liquid; heating can shrink the liquid. It has more solid phases than other materials. Its supercooled liquid has divergent thermodynamic response functions. Its glassy state is neither fragile nor strong. Its component ions—hydroxide and protons—diffuse much faster than other ions. Aqueous solvation of ions or oils entails large entropies and heat capacities. We review how these properties are encoded within water’s molecular structure and energies, as understood from theories, simulations, and experiments. Like simpler liquids, water molecules are nearly spherical and interact with each other through van der Waals forces. Unlike simpler liquids, water’s orientation-dependent hydrogen bonding leads to open tetrahedral cage-like structuring that contributes to its remarkable volumetric and thermal properties.},

  doi          = {10.1021/acs.chemrev.7b00259},

  journal      = {Chemical Reviews},

  number       = 19,

  volume       = 117,

  place        = {United States},

  year         = {Tue Sep 26 00:00:00 EDT 2017},

  month        = {Tue Sep 26 00:00:00 EDT 2017}

}

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Figure 1.: Water covers 71% of Earth’s surface. Most of it is salt water. Only 2.5% of it is fresh water. And, only 1.2% of that fresh water is in rivers and lakes. The rest of Earth’s fresh water is trapped as ice in polar caps and glaciers (68.8%) ormore »

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The Journal of Physical Chemistry B, Vol. 110, Issue 8
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Title: How Water’s Properties Are Encoded in Its Molecular Structure and Energies

Abstract

Citation Formats

Figures / Tables:

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Bioinspired materials for water supply and management: water collection, water purification and separation of water from oil journal, August 2016

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Is There a Liquid–Liquid Transition in Confined Water?
journal, December 2011

Dewetting and Hydrophobic Interaction in Physical and Biological Systems
journal, May 2009

The Aqueous Proton Is Hydrated by More Than One Water Molecule: Is the Hydronium Ion a Useful Conceit?
journal, February 2014

Electrostatics of nanosystems: Application to microtubules and the ribosome
journal, August 2001

Field-SEA: A Model for Computing the Solvation Free Energies of Nonpolar, Polar, and Charged Solutes in Water
journal, December 2013

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journal, May 2005

Potentials of mean force of simple ions in ambient aqueous solution. II. Solvation structure from the three-dimensional reference interaction site model approach, and comparison with simulations
journal, June 2000

Fast Mass Transport Through Sub-2-Nanometer Carbon Nanotubes
journal, May 2006

Structural Water Drives Self-assembly of Organic Rosette Nanotubes and Holds Host Atoms in the Channel
journal, February 2010

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journal, January 1951

The GROMOS Biomolecular Simulation Program Package
journal, May 1999

‘Zur Lehre von der Wirkung der Salze’ (about the science of the effect of salts): Franz Hofmeister's historical papers
journal, August 2004

Ion Counting from Explicit-Solvent Simulations and 3D-RISM
journal, February 2014

Molecular Interactions in Solution: An Overview of Methods Based on Continuous Distributions of the Solvent
journal, November 1994

A tetrahedral entropy for water
journal, December 2009

Compton scattering and the character of the hydrogen bond in ice Ih
journal, July 2001

The Structure of the Hydrogen Ion (H _aq ⁺ ) in Water
journal, February 2010

Ab Initio Molecular Dynamics Simulation of the Solvation and Transport of H3O+ and OH- Ions in Water
journal, April 1995

Lifetime of the bond network and gel-like anomalies in supercooled water
journal, April 1990

Generalized Born Model with a Simple, Robust Molecular Volume Correction
journal, December 2006

Bioinspired materials for water supply and management: water collection, water purification and separation of water from oil
journal, August 2016

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journal, August 1974

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journal, October 2000

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journal, February 1888

A review of methods for the calculation of solution free energies and the modelling of systems in solution
journal, January 2015

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journal, January 1957

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book, January 2005

The Hydrated Proton at the Water Liquid/Vapor Interface
journal, September 2004

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journal, April 2001

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journal, April 1998

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journal, March 2016

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journal, May 2006

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journal, March 1995

Development of a simple, self-consistent polarizable model for liquid water
journal, January 2003

On the recombination of hydronium and hydroxide ions in water
journal, December 2011

Hydrophobicity at Small and Large Length Scales
journal, June 1999

Ion exclusion by sub-2-nm carbon nanotube pores
journal, June 2008

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journal, January 2013

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journal, April 2017

Formation of ordered ice nanotubes inside carbon nanotubes
journal, August 2001

Thermodynamics of hydrocarbon gases in aqueous tetraalkylammonium salt solutions
journal, January 1970

Origin of hydrophobicity and enhanced water hydrogen bond strength near purely hydrophobic solutes
journal, December 2016

Fast and Slow Dynamics of Hydrogen Bonds in Liquid Water
journal, March 1999

Universal Repulsive Contribution to the Solvent-Induced Interaction Between Sizable, Curved Hydrophobes
journal, August 2016

Thermodynamic Stability and Growth of Guest-Free Clathrate Hydrates: A Low-Density Crystal Phase of Water
journal, July 2009

A polarizable model for water using distributed charge sites
journal, December 1988

A simple model for demonstrating the relation between solubility, hydrophobic interaction, and structural changes in the solvent
journal, April 1978

Simple Liquid Models with Corrected Dielectric Constants
journal, March 2012

The multiscale coarse-graining method. VI. Implementation of three-body coarse-grained potentials
journal, April 2010

Observation of Water Confined in Nanometer Channels of Closed Carbon Nanotubes
journal, November 2004

Modification of the Generalized Born Model Suitable for Macromolecules
journal, April 2000

Unraveling Water’s Entropic Mysteries: A Unified View of Nonpolar, Polar, and Ionic Hydration
journal, August 2008

Structure and dynamics of hydrated ions
journal, May 1993

Is it the shape of the cavity, or the shape of the water in the cavity?
journal, May 2013

Physical Origin Underlying the Entropy Loss upon Hydrophobic Hydration
journal, October 2012

Interfaces and the driving force of hydrophobic assembly
journal, September 2005

Polarizable Water Model for the Coarse-Grained MARTINI Force Field
journal, June 2010

Accuracy limit of rigid 3-point water models
journal, August 2016

Polar nanoregions in water: A study of the dielectric properties of TIP4P/2005, TIP4P/2005f and TTM3F
journal, March 2014

Efficient Method To Characterize the Context-Dependent Hydrophobicity of Proteins
journal, January 2014

Charge-on-spring polarizable water models revisited: From water clusters to liquid water to ice
journal, November 2004

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journal, July 2008

Probing the mechanisms of proton transfer in liquid water: Fig. 1.
journal, August 2013

Can a continuum solvent model reproduce the free energy landscape of a -hairpin folding in water?
journal, September 2002

The glass–liquid transition of hyperquenched water
journal, December 1987

Ordered water inside carbon nanotubes: formation of pentagonal to octagonal ice-nanotubes
journal, January 2005

Water Networks Contribute to Enthalpy/Entropy Compensation in Protein–Ligand Binding
journal, October 2013

A general purpose model for the condensed phases of water: TIP4P/2005
journal, December 2005

Hydrogen-bond dynamics for the extended simple point-charge model of water
journal, July 2000

Theoretical Methods for the Description of the Solvent Effect in Biomolecular Systems
journal, November 2000

Water-Mediated Interactions between Hydrophilic and Hydrophobic Surfaces
journal, August 2016

Isochoric differential scattering functions in liquid water: The fifth neighbor as a network defect
journal, December 1990

Local structure analysis in ab initio liquid water
journal, July 2015

Electrostatic effects in macromolecules: fundamental concepts and practical modeling
journal, April 1998

Comparison of liquid-state anomalies in Stillinger-Weber models of water, silicon, and germanium
journal, December 2016

Anomalous behaviour in sound velocity of water
journal, July 2011

Hydrogen bonding at the water surface revealed by isotopic dilution spectroscopy
journal, June 2011

How Ions Affect the Structure of Water
journal, October 2002

Two-state thermodynamics of the ST2 model for supercooled water
journal, March 2014

A coherent picture of water at extreme negative pressure
journal, November 2012