- About this Journal ·
- Abstracting and Indexing ·
- Aims and Scope ·
- Article Processing Charges ·
- Articles in Press ·
- Author Guidelines ·
- Bibliographic Information ·
- Citations to this Journal ·
- Contact Information ·
- Editorial Board ·
- Editorial Workflow ·
- Free eTOC Alerts ·
- Publication Ethics ·
- Reviewers Acknowledgment ·
- Submit a Manuscript ·
- Subscription Information ·
- Table of Contents
ISRN Physical Chemistry
Volume 2013 (2013), Article ID 279463, 67 pages
The Radial Distribution Functions of Water as Derived from Radiation Total Scattering Experiments: Is There Anything We Can Say for Sure?
STFC Rutherford Appleton Laboratory, ISIS Facility, Harwell Oxford, Didcot, Oxfordshire OX11 0QX, UK
Received 11 November 2012; Accepted 28 November 2012
Academic Editors: Y. Murakami, E. B. Starikov, and L. Vattuone
Copyright © 2013 A. K. Soper. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
Citations to this Article [49 citations]
The following is the list of published articles that have cited the current article.
- Elmar C. Fuchs, Adam D. Wexler, Astrid H. Paulitsch-Fuchs, Luewton L. F. Agostinho, Doekle Yntema, and Jakob Woisetschläger, “The Armstrong experiment revisited,” The European Physical Journal Special Topics, vol. 223, no. 5, pp. 959–977, 2013.
- Giulia Galli, and Ding Pan, “A closer look at supercritical water,” Proceedings of The National Academy of Sciences of The United States of Ame, vol. 110, no. 16, pp. 6250–6251, 2013.
- Alan K. Soper, “Radical re-appraisal of water structure in hydrophilic confinement,” Chemical Physics Letters, vol. 590, pp. 1–15, 2013.
- Philip S. Salmon, and Anita Zeidler, “Identifying and characterising the different structural length scales in liquids and glasses: an experimental approach,” Physical Chemistry Chemical Physics, vol. 15, no. 37, pp. 15286–15308, 2013.
- Sebastian Busch, Luis Carlos Pardo, William B. O'Dell, Chrystal D. Bruce, Christian D. Lorenz, and Sylvia E. McLain, “On the structure of water and chloride ion interactions with a peptide backbone in solution,” Physical Chemistry Chemical Physics, vol. 15, no. 48, pp. 21023–21033, 2013.
- Qiang Sun, Qianqian Wang, and Dongye Ding, “Hydrogen Bonded Networks in Supercritical Water,” The Journal of Physical Chemistry B, vol. 118, no. 38, pp. 11253–11258, 2014.
- Lars G.M. Pettersson, and Anders Nilsson, “The structure of water; from ambient to deeply supercooled,” Journal of Non-Crystalline Solids, 2014.
- Robert A. DiStasio, Biswajit Santra, Zhaofeng Li, Xifan Wu, and Roberto Car, “The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water,” The Journal of Chemical Physics, vol. 141, no. 8, pp. 084502, 2014.
- Jeffrey K. Clark II, and Stephen J. Paddison, “Ab initio molecular dynamics simulations of water and an excess proton in water confined in carbon nanotubes,” Physical Chemistry Chemical Physics, vol. 16, no. 33, pp. 17756, 2014.
- Jeffrey K. Clark II, Bradley F. Habenicht, and Stephen J. Paddison, “Ab initio molecular dynamics simulations of aqueous triflic acid confined in carbon nanotubes,” Physical Chemistry Chemical Physics, vol. 16, no. 31, pp. 16465, 2014.
- Hugo F. M. C. Martiniano, Nuno Galamba, and Benedito J. Costa Cabral, “Ab initio calculation of the electronic absorption spectrum of liquid water,” The Journal of Chemical Physics, vol. 140, no. 16, pp. 164511, 2014.
- Ernesto Scoppola, Armida Sodo, Sylvia E. McLain, Maria Antonietta Ricci, and Fabio Bruni, “Water-Peptide Site-Specific Interactions: A Structural Study on the Hydration of Glutathione,” Biophysical Journal, vol. 106, no. 8, pp. 1701–1709, 2014.
- Marc Van Houteghem, An Ghysels, Toon Verstraelen, Ward Poelmans, Michel Waroquier, and Veronique Van Speybroeck, “Critical Analysis of the Accuracy of Models Predicting or Extracting Liquid Structure Information,” Journal of Physical Chemistry B, vol. 118, no. 9, pp. 2451–2470, 2014.
- Giordano Mancini, Giuseppe Brancato, and Vincenzo Barone, “Combining the Fluctuating Charge Method, Non-periodic Boundary Conditions and Meta-dynamics: Aqua Ions as Case Studies,” Journal of Chemical Theory and Computation, vol. 10, no. 3, pp. 1150–1163, 2014.
- Thomas D. Kuehne, and Rustam Z. Khaliullin, “Nature of the Asymmetry in the Hydrogen-Bond Networks of Hexagonal Ice and Liquid Water,” Journal of The American Chemical Society, vol. 136, no. 9, pp. 3395–3399, 2014.
- Cara A. Kreck, and Ricardo L. Mancera, “Characterization of the Glass Transition of Water Predicted by Molecular Dynamics Simulations Using Nonpolarizable Intermolecular Potentials,” Journal of Physical Chemistry B, vol. 118, no. 7, pp. 1867–1880, 2014.
- Darrin M. York, “Multipolar Ewald Methods. II. Applications Using a Quantum Mechanical Force Field,” Journal of Chemical Theory and Computation, pp. 141224012223000, 2014.
- Ariel A. Chialvo, and Lukas Vlcek, “ NO 3 – Coordination in Aqueous Solutions by 15 N/ 14 N and 18 O/ nat O Isotopic Substitution: What Can We Learn from Molecular Simulation? ,” The Journal of Physical Chemistry B, pp. 141230144729003, 2014.
- Sebastian Busch, Christian D. Lorenz, Jonathan Taylor, Luis Carlos Pardo, and Sylvia E. McLain, “Short-Range Interactions of Concentrated Proline in Aqueous Solution,” The Journal of Physical Chemistry B, pp. 141125150321002, 2014.
- Alan K. Soper, “Disordered Atom Molecular Potential for Water Parameterized against Neutron Diffraction Data. Application to the Structure of Ice Ih,” The Journal of Physical Chemistry B, pp. 141120063821000, 2014.
- Emmanuel Farhi, Ghislain Ferran, Wim Haeck, Eric Pellegrini, and Yoann Calzavara, “Light and heavy water dynamic structure factor for neutron transport codes,” Journal of Nuclear Science and Technology, pp. 1–13, 2014.
- Steven Y. Liem, and Paul L. A. Popelier, “The hydration of serine: multipole moments versus point charges,” Physical Chemistry Chemical Physics, vol. 16, no. 9, pp. 4122–4134, 2014.
- Claire E. White, “Effects of temperature on the atomic structure of synthetic calcium–silicate–deuterate gels: A neutron pair distribution function investigation,” Cement and Concrete Research, 2015.
- Mauro Del Ben, Jürg Hutter, and Joost VandeVondele, “Probing the structural and dynamical properties of liquid water with models including non-local electron correlation,” The Journal of Chemical Physics, vol. 143, no. 5, pp. 054506, 2015.
- Viviana Garbuio, Michele Cascella, Igor Kupchak, Olivia Pulci, and Ari Paavo Seitsonen, “Proton disorder in cubic ice: Effect on the electronic and optical properties,” The Journal of Chemical Physics, vol. 143, no. 8, pp. 084507, 2015.
- David H. Brookes, and Teresa Head-Gordon, “Family of Oxygen–Oxygen Radial Distribution Functions for Water,” The Journal of Physical Chemistry Letters, pp. 2938–2943, 2015.
- Vlad P. Sokhan, Andrew P. Jones, Flaviu S. Cipcigan, Jason Crain, and Glenn J. Martyna, “Signature properties of water: Their molecular electronic origins,” Proceedings of the National Academy of Sciences, vol. 112, no. 20, pp. 6341–6346, 2015.
- Andrew J. Johnston, Yapei (Rosie) Zhang, Sebastian Busch, Luis Carlos Pardo, Silvia Imberti, and Sylvia E. McLain, “Amphipathic Solvation of Indole: Implications for the Role of Tryptophan in Membrane Proteins,” The Journal of Physical Chemistry B, pp. 150430101223000, 2015.
- Andrea Zen, Ye Luo, Guglielmo Mazzola, Leonardo Guidoni, and Sandro Sorella, “Ab initio molecular dynamics simulation of liquid water by quantum Monte Carlo,” The Journal of Chemical Physics, vol. 142, no. 14, pp. 144111, 2015.
- Anatoly B. Belonoshko, Timofiy Lukinov, Anders Rosengren, Taras Bryk, and Konstantin D. Litasov, “Synthesis of heavy hydrocarbons at the core-mantle boundary,” Scientific Reports, vol. 5, pp. 18382, 2015.
- Elizabeth K. Humphreys, Phoebe K. Allan, Rebecca J. L. Welbourn, Tristan G. A. Youngs, Alan K. Soper, Clare P. Grey, and Stuart M. Clarke, “A Neutron Diffraction Study of the Electrochemical Double Layer Capacitor Electrolyte Tetrapropylammonium Bromide in Acetonitrile,” The Journal of Physical Chemistry B, 2015.
- Samantha K. Callear, Andrew Johnston, Sylvia E. McLain, and Silvia Imberti, “Conformation and interactions of dopamine hydrochloride in solution,” The Journal of Chemical Physics, vol. 142, no. 1, pp. 014502, 2015.
- Marco Campetella, Serena De Santis, Ruggero Caminiti, Paolo Ballirano, Claudia Sadun, Luana Tanzi, and Lorenzo Gontrani, “Is a medium-range order pre-peak possible for ionic liquids without an aliphatic chain?,” RSC Adv., vol. 5, no. 63, pp. 50938–50941, 2015.
- Flaviu S. Cipcigan, Vlad P. Sokhan, Andrew P. Jones, Jason Crain, and Glenn J. Martyna, “Hydrogen bonding and molecular orientation at the liquid–vapour interface of water,” Phys. Chem. Chem. Phys., vol. 17, no. 14, pp. 8660–8669, 2015.
- Francesco Ambrosio, Giacomo Miceli, and Alfredo Pasquarello, “Structural, Dynamical, and Electronic Properties of Liquid Water: A Hybrid Functional Study,” The Journal of Physical Chemistry B, 2016.
- Tobias Morawietz, Andreas Singraber, Christoph Dellago, and Jörg Behler, “How van der Waals interactions determine the unique properties of water,” Proceedings of the National Academy of Sciences, pp. 201602375, 2016.
- Valmor F. de Almeida, Hongjun Liu, Kenneth W. Herwig, and Michelle K. Kidder, “ Neutron Scattering of Residual Hydrogen in 1,4-Dioxane- d 8 Liquid: Understanding Measurements with Molecular Dynamics Simulations ,” The Journal of Physical Chemistry B, 2016.
- Andreas Köster, Thomas Spura, Gábor Rutkai, Jan Kessler, Hendrik Wiebeler, Jadran Vrabec, and Thomas D. Kühne, “ Assessing the accuracy of improved force-matched water models derived from Ab initio molecular dynamics simulations ,” Journal of Computational Chemistry, 2016.
- Katrin Amann-Winkel, Marie-Claire Bellissent-Funel, Livia E. Bove, Thomas Loerting, Anders Nilsson, Alessandro Paciaroni, Daniel Schlesinger, and Lawrie Skinner, “X-ray and Neutron Scattering of Water,” Chemical Reviews, 2016.
- Sung Sakong, Katrin Forster-Tonigold, and Axel Groß, “The structure of water at a Pt(111) electrode and the potential of zero charge studied from first principles,” The Journal of Chemical Physics, vol. 144, no. 19, pp. 194701, 2016.
- Christopher John, Thomas Spura, Scott Habershon, and Thomas D. Kühne, “ Quantum ring-polymer contraction method: Including nuclear quantum effects at no additional computational cost in comparison to ab initio molecular dynamics ,” Physical Review E, vol. 93, no. 4, 2016.
- O. Kirichek, A. K. Soper, B. Dzyuba, and W. V. Holt, “Segregated water observed in a putative fish embryo cryopreservative,” Royal Society Open Science, vol. 3, no. 3, pp. 150655, 2016.
- Wei Chen, Francesco Ambrosio, Giacomo Miceli, and Alfredo Pasquarello, “ Ab initio Electronic Structure of Liquid Water ,” Physical Review Letters, vol. 117, no. 18, 2016.
- Andrew J. Johnston, Sebastian Busch, Luis Carlos Pardo, Samantha K. Callear, Philip C. Biggin, and Sylvia E. McLain, “On the atomic structure of cocaine in solution,” Phys. Chem. Chem. Phys., vol. 18, no. 2, pp. 991–999, 2016.
- Nicola Steinke, Richard J. Gillams, Luis Carlos Pardo, Christian D. Lorenz, and Sylvia E. McLain, “Atomic scale insights into urea–peptide interactions in solution,” Phys. Chem. Chem. Phys., vol. 18, no. 5, pp. 3862–3870, 2016.
- Oliver S. Hammond, Daniel T. Bowron, and Karen J. Edler, “Liquid structure of the choline chloride-urea deep eutectic solvent (reline) from neutron diffraction and atomistic modelling,” Green Chem., vol. 18, no. 9, pp. 2736–2744, 2016.
- Lauri Partanen, Garold Murdachaew, R. Benny Gerber, and Lauri Halonen, “Temperature and collision energy effects on dissociation of hydrochloric acid on water surfaces,” Phys. Chem. Chem. Phys., 2016.
- Giuseppe Cassone, Fabrizio Creazzo, Paolo V. Giaquinta, Franz Saija, and A. Marco Saitta, “Ab initio molecular dynamics study of an aqueous NaCl solution under an electric field,” Phys. Chem. Chem. Phys., 2016.
- Suresh Kondati Natarajan, and Jörg Behler, “Neural network molecular dynamics simulations of solid–liquid interfaces: water at low-index copper surfaces,” Phys. Chem. Chem. Phys., 2016.