skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

This content will become publicly available on March 25, 2021

Title: Molecular polarizabilities as fingerprints of perturbations to water by ions and confinement

Authors:
ORCiD logo [1];  [2]; ORCiD logo [3]
  1. Pritzker School of Molecular Engineering, The University of Chicago, Chicago, Illinois 60637, USA
  2. Quantum Simulations Group and Laboratory for Energy Applications for the Future (LEAF), Lawrence Livermore National Laboratory, Livermore, California 94551, USA
  3. Pritzker School of Molecular Engineering, The University of Chicago, Chicago, Illinois 60637, USA, Department of Chemistry, University of Chicago, Chicago, Illinois 60637, USA, Materials Science Division, Argonne National Laboratory, Argonne, Illinois 60439, USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1606286
Grant/Contract Number:  
NA0003864; AC52-07NA27344; SC0019112; AC02-06CH11357
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Name: Journal of Chemical Physics Journal Volume: 152 Journal Issue: 12; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Country of Publication:
United States
Language:
English

Citation Formats

Rozsa, Viktor, Pham, Tuan Anh, and Galli, Giulia. Molecular polarizabilities as fingerprints of perturbations to water by ions and confinement. United States: N. p., 2020. Web. doi:10.1063/1.5143317.
Rozsa, Viktor, Pham, Tuan Anh, & Galli, Giulia. Molecular polarizabilities as fingerprints of perturbations to water by ions and confinement. United States. doi:10.1063/1.5143317.
Rozsa, Viktor, Pham, Tuan Anh, and Galli, Giulia. Tue . "Molecular polarizabilities as fingerprints of perturbations to water by ions and confinement". United States. doi:10.1063/1.5143317.
@article{osti_1606286,
title = {Molecular polarizabilities as fingerprints of perturbations to water by ions and confinement},
author = {Rozsa, Viktor and Pham, Tuan Anh and Galli, Giulia},
abstractNote = {},
doi = {10.1063/1.5143317},
journal = {Journal of Chemical Physics},
number = 12,
volume = 152,
place = {United States},
year = {2020},
month = {3}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on March 25, 2021
Publisher's Version of Record

Save / Share:

Works referenced in this record:

Negligible Effect of Ions on the Hydrogen-Bond Structure in Liquid Water
journal, July 2003


First-Principles Study of Water Chains Encapsulated in Single-Walled Carbon Nanotube
journal, March 2009

  • Wang, Lu; Zhao, Jijun; Li, Fengyu
  • The Journal of Physical Chemistry C, Vol. 113, Issue 14
  • DOI: 10.1021/jp808873r

Tunable dielectric constant of water at the nanoscale
journal, March 2015


Electronic structure, statistical mechanical simulations, and EXAFS spectroscopy of aqueous potassium
journal, December 2005

  • Glezakou, Vassiliki-Alexandra; Chen, Yongsheng; Fulton, John L.
  • Theoretical Chemistry Accounts, Vol. 115, Issue 2-3
  • DOI: 10.1007/s00214-005-0054-4

Anomalous changes of intermolecular distance in aqueous electrolytes in narrow pores of carbon nanotubes
journal, April 2019


Anisotropic Dielectric Relaxation of the Water Confined in Nanotubes for Terahertz Spectroscopy Studied by Molecular Dynamics Simulations
journal, June 2013

  • Qi, Wenpeng; Chen, Jige; Yang, Junwei
  • The Journal of Physical Chemistry B, Vol. 117, Issue 26
  • DOI: 10.1021/jp3120435

Enhanced flow in carbon nanotubes
journal, November 2005

  • Majumder, Mainak; Chopra, Nitin; Andrews, Rodney
  • Nature, Vol. 438, Issue 7064
  • DOI: 10.1038/438044a

The Carbon-Water Interface: Modeling Challenges and Opportunities for the Water-Energy Nexus
journal, June 2016


Architecture of Qbox: A scalable first-principles molecular dynamics code
journal, January 2008

  • Gygi, F.
  • IBM Journal of Research and Development, Vol. 52, Issue 1.2
  • DOI: 10.1147/rd.521.0137

Molecular Simulation Analysis and X-ray Absorption Measurement of Ca 2+ , K + and Cl - Ions in Solution
journal, November 2006

  • Dang, Liem X.; Schenter, Gregory K.; Glezakou, Vassiliki-Alexandra
  • The Journal of Physical Chemistry B, Vol. 110, Issue 47
  • DOI: 10.1021/jp064661f

Following the Motions of Water Molecules in Aqueous Solutions
journal, May 2010


Hydration of Sodium, Potassium, and Chloride Ions in Solution and the Concept of Structure Maker/Breaker
journal, December 2007

  • Mancinelli, R.; Botti, A.; Bruni, F.
  • The Journal of Physical Chemistry B, Vol. 111, Issue 48
  • DOI: 10.1021/jp075913v

Water in Carbon Nanotubes: Pronounced Anisotropy in Dielectric Dispersion and Its Microscopic Origin
journal, September 2019


Spatial Diffusion of Water in Carbon Nanotubes: From Fickian to Ballistic Motion
journal, October 2011

  • Barati Farimani, A.; Aluru, N. R.
  • The Journal of Physical Chemistry B, Vol. 115, Issue 42
  • DOI: 10.1021/jp205877b

Anomalously low dielectric constant of confined water
journal, June 2018


Structure, Polarization, and Sum Frequency Generation Spectrum of Interfacial Water on Anatase TiO 2
journal, November 2018

  • Calegari Andrade, Marcos F.; Ko, Hsin-Yu; Car, Roberto
  • The Journal of Physical Chemistry Letters, Vol. 9, Issue 23
  • DOI: 10.1021/acs.jpclett.8b03103

Electron affinity of liquid water
journal, January 2018


The solvation of Na + in water: First-principles simulations
journal, September 2000

  • White, Jody A.; Schwegler, Eric; Galli, Giulia
  • The Journal of Chemical Physics, Vol. 113, Issue 11
  • DOI: 10.1063/1.1288688

First-Principles Study of Water Nanotubes Captured Inside Carbon/Boron Nitride Nanotubes
journal, August 2018


Hydration structure of salt solutions from ab initio molecular dynamics
journal, January 2013

  • Bankura, Arindam; Carnevale, Vincenzo; Klein, Michael L.
  • The Journal of Chemical Physics, Vol. 138, Issue 1
  • DOI: 10.1063/1.4772761

A computational assessment of the permeability and salt rejection of carbon nanotube membranes and their application to water desalination
journal, February 2016

  • Thomas, Michael; Corry, Ben
  • Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 374, Issue 2060
  • DOI: 10.1098/rsta.2015.0020

Observation of extreme phase transition temperatures of water confined inside isolated carbon nanotubes
journal, November 2016

  • Agrawal, Kumar Varoon; Shimizu, Steven; Drahushuk, Lee W.
  • Nature Nanotechnology, Vol. 12, Issue 3
  • DOI: 10.1038/nnano.2016.254

X-ray Absorption Spectroscopy Study of the Hydrogen Bond Network in the Bulk Water of Aqueous Solutions
journal, July 2005

  • Näslund, Lars-Åke; Edwards, David C.; Wernet, Philippe
  • The Journal of Physical Chemistry A, Vol. 109, Issue 27
  • DOI: 10.1021/jp050413s

Salt Solutions in Carbon Nanotubes: The Role of Cation−π Interactions
journal, March 2016

  • Pham, Tuan Anh; Mortuza, S. M. Golam; Wood, Brandon C.
  • The Journal of Physical Chemistry C, Vol. 120, Issue 13
  • DOI: 10.1021/acs.jpcc.5b12245

Aqueous solutions: state of the art in ab initio molecular dynamics
journal, March 2014

  • Hassanali, Ali A.; Cuny, Jérôme; Verdolino, Vincenzo
  • Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 372, Issue 2011
  • DOI: 10.1098/rsta.2012.0482

Ion effects on the structure of water studied by terahertz time-domain spectroscopy
journal, January 2014


Towards an assessment of the accuracy of density functional theory for first principles simulations of water. II
journal, September 2004

  • Schwegler, Eric; Grossman, Jeffrey C.; Gygi, François
  • The Journal of Chemical Physics, Vol. 121, Issue 11
  • DOI: 10.1063/1.1782074

Molecular polarizability in open ensemble simulations of aqueous nanoconfinements under electric field
journal, April 2019

  • Moučka, F.; Zamfir, S.; Bratko, D.
  • The Journal of Chemical Physics, Vol. 150, Issue 16
  • DOI: 10.1063/1.5094170

Evidence for stable square ice from quantum Monte Carlo
journal, December 2016


Communication: Electronic structure of the solvated chloride anion from first principles molecular dynamics
journal, May 2013

  • Zhang, Cui; Pham, Tuan Anh; Gygi, François
  • The Journal of Chemical Physics, Vol. 138, Issue 18
  • DOI: 10.1063/1.4804621

Anomalous Dielectric Behavior of Nanoconfined Electrolytic Solutions
journal, September 2012


Structural investigation of water and aqueous solutions by Raman spectroscopy
journal, January 2002


Communication: Dielectric properties of condensed systems composed of fragments
journal, August 2018

  • Pan, Ding; Govoni, Marco; Galli, Giulia
  • The Journal of Chemical Physics, Vol. 149, Issue 5
  • DOI: 10.1063/1.5044636

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

  • Koga, Kenichiro; Gao, G. T.; Tanaka, Hideki
  • Nature, Vol. 412, Issue 6849
  • DOI: 10.1038/35090532

Specific Ion Effects on Water Structure and Dynamics beyond the First Hydration Shell
journal, December 2010

  • Paschek, Dietmar; Ludwig, Ralf
  • Angewandte Chemie International Edition, Vol. 50, Issue 2
  • DOI: 10.1002/anie.201004501

Probing the Structure of Salt Water under Confinement with First-Principles Molecular Dynamics and Theoretical X-ray Absorption Spectroscopy
journal, September 2012

  • Kulik, Heather J.; Schwegler, Eric; Galli, Giulia
  • The Journal of Physical Chemistry Letters, Vol. 3, Issue 18
  • DOI: 10.1021/jz300932p

Confined Water: Structure, Dynamics, and Thermodynamics
journal, August 2017


Water in nanotubes: The surface effect
journal, August 2019

  • Köhler, Mateus H.; Bordin, José R.; de Matos, Carolina F.
  • Chemical Engineering Science, Vol. 203
  • DOI: 10.1016/j.ces.2019.03.062

Spatially resolved dielectric constant of confined water and its connection to the non-local nature of bulk water
journal, August 2016

  • Schaaf, Christian; Gekle, Stephan
  • The Journal of Chemical Physics, Vol. 145, Issue 8
  • DOI: 10.1063/1.4960775

Local and Global Effects of Dissolved Sodium Chloride on the Structure of Water
journal, March 2017


Watching the Low-Frequency Motions in Aqueous Salt Solutions: The Terahertz Vibrational Signatures of Hydrated Ions
journal, December 2011

  • Funkner, Stefan; Niehues, Gudrun; Schmidt, Diedrich A.
  • Journal of the American Chemical Society, Vol. 134, Issue 2
  • DOI: 10.1021/ja207929u

Phase transitions of ordered ice in graphene nanocapillaries and carbon nanotubes
journal, March 2018


Ice-like Water Structure in Carbon Nanotube (8,8) Induces Cationic Hydration Enhancement
journal, May 2013

  • He, Zhongjin; Zhou, Jian; Lu, Xiaohua
  • The Journal of Physical Chemistry C, Vol. 117, Issue 21
  • DOI: 10.1021/jp4025206

Hydration of alkali ions from first principles molecular dynamics revisited
journal, January 2007

  • Ikeda, Takashi; Boero, Mauro; Terakura, Kiyoyuki
  • The Journal of Chemical Physics, Vol. 126, Issue 3
  • DOI: 10.1063/1.2424710

Phase diagram of water in carbon nanotubes
journal, December 2007

  • Takaiwa, D.; Hatano, I.; Koga, K.
  • Proceedings of the National Academy of Sciences, Vol. 105, Issue 1
  • DOI: 10.1073/pnas.0707917105

Ensemble first-principles molecular dynamics simulations of water using the SCAN meta-GGA density functional
journal, October 2019

  • LaCount, Michael D.; Gygi, François
  • The Journal of Chemical Physics, Vol. 151, Issue 16
  • DOI: 10.1063/1.5124957

Strongly Anisotropic Dielectric Relaxation of Water at the Nanoscale
journal, July 2013

  • Zhang, Cui; Gygi, François; Galli, Giulia
  • The Journal of Physical Chemistry Letters, Vol. 4, Issue 15
  • DOI: 10.1021/jz401108n

The Effect of Polarizability for Understanding the Molecular Structure of Aqueous Interfaces
journal, July 2007

  • Wick, Collin D.; Kuo, I-Feng W.; Mundy, Christopher J.
  • Journal of Chemical Theory and Computation, Vol. 3, Issue 6
  • DOI: 10.1021/ct700098z

Equilibration and analysis of first-principles molecular dynamics simulations of water
journal, March 2018

  • Dawson, William; Gygi, François
  • The Journal of Chemical Physics, Vol. 148, Issue 12
  • DOI: 10.1063/1.5018116

Effect of Ions on the Structure of Water: Structure Making and Breaking
journal, March 2009


Solvation shell resolved THz spectra of simple aqua ions – distinct distance- and frequency-dependent contributions of solvation shells
journal, January 2015

  • Śmiechowski, Maciej; Sun, Jian; Forbert, Harald
  • Physical Chemistry Chemical Physics, Vol. 17, Issue 13
  • DOI: 10.1039/c4cp05268d

Significant Hydration Shell Formation Instead of Hydrogen Bonds in Nanoconfined Aqueous Electrolyte Solutions
journal, October 2012

  • Ohba, Tomonori; Hata, Kenji; Kanoh, Hirofumi
  • Journal of the American Chemical Society, Vol. 134, Issue 43
  • DOI: 10.1021/ja307338t