Pair your accounts.

Export articles to Mendeley

Get article recommendations from ACS based on references in your Mendeley library.

Pair your accounts.

Export articles to Mendeley

Get article recommendations from ACS based on references in your Mendeley library.

You’ve supercharged your research process with ACS and Mendeley!

STEP 1:
Click to create an ACS ID

Please note: If you switch to a different device, you may be asked to login again with only your ACS ID.

Please note: If you switch to a different device, you may be asked to login again with only your ACS ID.

Please note: If you switch to a different device, you may be asked to login again with only your ACS ID.

MENDELEY PAIRING EXPIRED
Your Mendeley pairing has expired. Please reconnect
ACS Publications. Most Trusted. Most Cited. Most Read
Nuclear Quantum Effects in Water: A Multiscale Study

OR SEARCH CITATIONS

My Activity
Publications

Figure 1Loading Img
Download Hi-Res ImageDownload to MS-PowerPointCite This:J. Chem. Theory Comput. 2014, 10, 2, 816-824
    Article

    Nuclear Quantum Effects in Water: A Multiscale Study
    Click to copy article linkArticle link copied!

    View Author Information
    Max Planck Institute for Polymer Research, Ackermannweg 10, 55128 Mainz, Germany
    *E-mail: [email protected]
    *E-mail: [email protected]
    Other Access OptionsSupporting Information (1)

    Journal of Chemical Theory and Computation

    Cite this: J. Chem. Theory Comput. 2014, 10, 2, 816–824
    Click to copy citationCitation copied!
    https://doi.org/10.1021/ct4010504
    Published January 13, 2014
    Copyright © 2014 American Chemical Society
    Request reuse permissions

    Abstract

    Click to copy section linkSection link copied!
    Abstract Image

    We outline a method to investigate the role of nuclear quantum effects in liquid water making use of a force field derived from ab initio simulations. Starting from a first-principles molecular dynamics simulation, we obtain an effective force field for bulk liquid water using the force-matching technique. After validating that our effective model reproduces the key structural and dynamic properties of the reference system, we use it to perform path integral simulations to investigate the role played by nuclear quantum effects on bulk water, probing radial distribution functions, vibrational spectra, and hydrogen bond fluctuations. Our approach offers a practical route to derive ab initio quality molecular models to study quantum effects at a low computational cost.

    Copyright © 2014 American Chemical Society

    Subjects

    what are subjects

    Read this article

    To access this article, please review the available access options below.

    Get instant access

    Purchase Access

    Read this article for 48 hours. Check out below using your ACS ID or as a guest.

    Recommended

    Access through Your Institution

    You may have access to this article through your institution.

    Your institution does not have access to this content. Add or change your institution or let them know you’d like them to include access.

    Supporting Information

    Click to copy section linkSection link copied!

    Supporting Information contains the tabulated potentials and forces reported in Figure 1. This material is available free of charge via the Internet at http://pubs.acs.org/.

    Terms & Conditions

    Most electronic Supporting Information files are available without a subscription to ACS Web Editions. Such files may be downloaded by article for research use (if there is a public use license linked to the relevant article, that license may permit other uses). Permission may be obtained from ACS for other uses through requests via the RightsLink permission system: http://pubs.acs.org/page/copyright/permissions.html.

    Cited By

    Click to copy section linkSection link copied!

    This article is cited by 44 publications.

    1. Margaret L. Berrens, Arpan Kundu, Marcos F. Calegari Andrade, Tuan Anh Pham, Giulia Galli, Davide Donadio. Nuclear Quantum Effects on the Electronic Structure of Water and Ice. The Journal of Physical Chemistry Letters 2024, 15 (26) , 6818-6825. https://doi.org/10.1021/acs.jpclett.4c01315
    2. Zekun Chen, Margaret L. Berrens, Kam-Tung Chan, Zheyong Fan, Davide Donadio. Thermodynamics of Water and Ice from a Fast and Scalable First-Principles Neuroevolution Potential. Journal of Chemical & Engineering Data 2024, 69 (1) , 128-140. https://doi.org/10.1021/acs.jced.3c00561
    3. Nicolas Cinq, Aude Simon, Fernand Louisnard, Jérôme Cuny. Accurate SCC-DFTB Parametrization of Liquid Water with Improved Atomic Charges and Iterative Boltzmann Inversion. The Journal of Physical Chemistry B 2023, 127 (35) , 7590-7601. https://doi.org/10.1021/acs.jpcb.3c03479
    4. Nathan Dupertuis, Orly B. Tarun, Cornelis Lütgebaucks, Sylvie Roke. Three-Dimensional Confinement of Water: H2O Exhibits Long-Range (>50 nm) Structure while D2O Does Not. Nano Letters 2022, 22 (18) , 7394-7400. https://doi.org/10.1021/acs.nanolett.2c02206
    5. Won Hee Ryu, Gregory A. Voth. Coarse-Graining of Imaginary Time Feynman Path Integrals: Inclusion of Intramolecular Interactions and Bottom-up Force-Matching. The Journal of Physical Chemistry A 2022, 126 (35) , 6004-6019. https://doi.org/10.1021/acs.jpca.2c04349
    6. Axel Groß, Sung Sakong. Ab Initio Simulations of Water/Metal Interfaces. Chemical Reviews 2022, 122 (12) , 10746-10776. https://doi.org/10.1021/acs.chemrev.1c00679
    7. Jérôme Cuny, Jesus Cerda Calatayud, Narjes Ansari, Ali A. Hassanali, Mathias Rapacioli, Aude Simon. Simulation of Liquids with the Tight-Binding Density-Functional Approach and Improved Atomic Charges. The Journal of Physical Chemistry B 2020, 124 (34) , 7421-7432. https://doi.org/10.1021/acs.jpcb.0c04167
    8. Rebecca K. Lindsey, Laurence E. Fried, Nir Goldman. Application of the ChIMES Force Field to Nonreactive Molecular Systems: Water at Ambient Conditions. Journal of Chemical Theory and Computation 2019, 15 (1) , 436-447. https://doi.org/10.1021/acs.jctc.8b00831
    9. Tao Jiang, Stanislav Simko, Rosa E. Bulo. Accurate Quantum Mechanics/Molecular Mechanics Simulation of Aqueous Solutions with Tailored Molecular Mechanics Models. Journal of Chemical Theory and Computation 2018, 14 (8) , 3943-3954. https://doi.org/10.1021/acs.jctc.7b01218
    10. Jérôme Cuny, Franck Jolibois, Iann C. Gerber. Evaluation of Gas-to-Liquid 17O Chemical Shift of Water: A Test Case for Molecular and Periodic Approaches. Journal of Chemical Theory and Computation 2018, 14 (8) , 4041-4051. https://doi.org/10.1021/acs.jctc.8b00243
    11. Francesco Avanzini and Giorgio J. Moro . Quantum Molecular Trajectory and Its Statistical Properties. The Journal of Physical Chemistry A 2017, 121 (28) , 5352-5360. https://doi.org/10.1021/acs.jpca.7b04866
    12. Riccardo Dettori, Michele Ceriotti, Johannes Hunger, Claudio Melis, Luciano Colombo, and Davide Donadio . Simulating Energy Relaxation in Pump–Probe Vibrational Spectroscopy of Hydrogen-Bonded Liquids. Journal of Chemical Theory and Computation 2017, 13 (3) , 1284-1292. https://doi.org/10.1021/acs.jctc.6b01108
    13. Fivos Perakis, Luigi De Marco, Andrey Shalit, Fujie Tang, Zachary R. Kann, Thomas D. Kühne, Renato Torre, Mischa Bonn, Yuki Nagata. Vibrational Spectroscopy and Dynamics of Water. Chemical Reviews 2016, 116 (13) , 7590-7607. https://doi.org/10.1021/acs.chemrev.5b00640
    14. Karsten Kreis, Mark E. Tuckerman, Davide Donadio, Kurt Kremer, and Raffaello Potestio . From Classical to Quantum and Back: A Hamiltonian Scheme for Adaptive Multiresolution Classical/Path-Integral Simulations. Journal of Chemical Theory and Computation 2016, 12 (7) , 3030-3039. https://doi.org/10.1021/acs.jctc.6b00242
    15. Iryna Zaporozhets, Félix Musil, Venkat Kapil, Cecilia Clementi. Accurate nuclear quantum statistics on machine-learned classical effective potentials. The Journal of Chemical Physics 2024, 161 (13) https://doi.org/10.1063/5.0226764
    16. Luis Alberto Ruiz Pestana, Yangchao Liao, Zhaofan Li, Wenjie Xia. Atomistic molecular modeling methods. 2023, 37-73. https://doi.org/10.1016/B978-0-12-823021-3.00006-3
    17. fateme razi, , mohammadali nadi, . Evaluating the effectiveness of quantum leadership skills training on thinking style and knowledge sharing behavior of school principals. Quarterly Journal of Managing Education In Organizations 2022, 10 (4) , 13-39. https://doi.org/10.52547/meo.10.4.13
    18. Yi Yao, Yosuke Kanai. Temperature dependence of nuclear quantum effects on liquid water via artificial neural network model based on SCAN meta-GGA functional. The Journal of Chemical Physics 2020, 153 (4) https://doi.org/10.1063/5.0012815
    19. Axel Groß. Theory of Solid/Electrolyte Interfaces. 2020, 471-515. https://doi.org/10.1002/9783527680603.ch56
    20. Axel Groß. Structure of Electrode-Electrolyte Interfaces, Modeling of Double Layer and Electrode Potential. 2020, 1439-1472. https://doi.org/10.1007/978-3-319-44680-6_7
    21. Svenja J. Wörner, Tristan Bereau, Kurt Kremer, Joseph F. Rudzinski. Direct route to reproducing pair distribution functions with coarse-grained models via transformed atomistic cross correlations. The Journal of Chemical Physics 2019, 151 (24) https://doi.org/10.1063/1.5131105
    22. A. Simon, M. Rapacioli, E. Michoulier, L. Zheng, K. Korchagina, J. Cuny. Contribution of the density-functional-based tight-binding scheme to the description of water clusters: methods, applications and extension to bulk systems. Molecular Simulation 2019, 45 (4-5) , 249-268. https://doi.org/10.1080/08927022.2018.1554903
    23. Daniel C. Elton, Michelle Fritz, Marivi Fernández-Serra. Using a monomer potential energy surface to perform approximate path integral molecular dynamics simulation of ab initio water at near-zero added cost. Physical Chemistry Chemical Physics 2019, 21 (1) , 409-417. https://doi.org/10.1039/C8CP06077K
    24. Axel Groß. Fundamental Challenges for Modeling Electrochemical Energy Storage Systems at the Atomic Scale. Topics in Current Chemistry 2018, 376 (3) https://doi.org/10.1007/s41061-018-0194-3
    25. Xinzijian Liu, Jian Liu. Critical role of quantum dynamical effects in the Raman spectroscopy of liquid water. Molecular Physics 2018, 116 (7-8) , 755-779. https://doi.org/10.1080/00268976.2018.1434907
    26. Axel Groß. Structure of Electrode-Electrolyte Interfaces, Modeling of Double Layer and Electrode Potential. 2018, 1-34. https://doi.org/10.1007/978-3-319-50257-1_7-1
    27. Karsten Kreis, Kurt Kremer, Raffaello Potestio, Mark E. Tuckerman. From classical to quantum and back: Hamiltonian adaptive resolution path integral, ring polymer, and centroid molecular dynamics. The Journal of Chemical Physics 2017, 147 (24) https://doi.org/10.1063/1.5000701
    28. Tuan Anh Pham, Tadashi Ogitsu, Edmond Y. Lau, Eric Schwegler. Structure and dynamics of aqueous solutions from PBE-based first-principles molecular dynamics simulations. The Journal of Chemical Physics 2016, 145 (15) https://doi.org/10.1063/1.4964865
    29. M. Heidari, R. Cortes-Huerto, D. Donadio, R. Potestio. Accurate and general treatment of electrostatic interaction in Hamiltonian adaptive resolution simulations. The European Physical Journal Special Topics 2016, 225 (8-9) , 1505-1526. https://doi.org/10.1140/epjst/e2016-60151-6
    30. Maryam Naderian, Axel Groß. From single molecules to water networks: Dynamics of water adsorption on Pt(111). The Journal of Chemical Physics 2016, 145 (9) https://doi.org/10.1063/1.4961870
    31. Sung Sakong, Katrin Forster-Tonigold, 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 2016, 144 (19) https://doi.org/10.1063/1.4948638
    32. Christopher John, Thomas Spura, Scott Habershon, 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 2016, 93 (4) https://doi.org/10.1103/PhysRevE.93.043305
    33. Hiroshi C. Watanabe, Misa Banno, Minoru Sakurai. An adaptive quantum mechanics/molecular mechanics method for the infrared spectrum of water: incorporation of the quantum effect between solute and solvent. Physical Chemistry Chemical Physics 2016, 18 (10) , 7318-7333. https://doi.org/10.1039/C5CP07136D
    34. Tatsuhiko Ohto, Kota Usui, Taisuke Hasegawa, Mischa Bonn, Yuki Nagata. Toward ab initio molecular dynamics modeling for sum-frequency generation spectra; an efficient algorithm based on surface-specific velocity-velocity correlation function. The Journal of Chemical Physics 2015, 143 (12) https://doi.org/10.1063/1.4931106
    35. Mauro Del Ben, Jürg Hutter, Joost VandeVondele. Probing the structural and dynamical properties of liquid water with models including non-local electron correlation. The Journal of Chemical Physics 2015, 143 (5) https://doi.org/10.1063/1.4927325
    36. Pierfranco Demontis, Jorge Gulín-González, Marco Masia, Marco Sant, Giuseppe B. Suffritti. The interplay between dynamic heterogeneities and structure of bulk liquid water: A molecular dynamics simulation study. The Journal of Chemical Physics 2015, 142 (24) https://doi.org/10.1063/1.4922930
    37. Thomas Spura, Christopher John, Scott Habershon, Thomas D. Kühne. Nuclear quantum effects in liquid water from path-integral simulations using an ab initio force-matching approach. Molecular Physics 2015, 113 (8) , 808-822. https://doi.org/10.1080/00268976.2014.981231
    38. Andrea Zen, Ye Luo, Guglielmo Mazzola, Leonardo Guidoni, Sandro Sorella. Ab initio molecular dynamics simulation of liquid water by quantum Monte Carlo. The Journal of Chemical Physics 2015, 142 (14) https://doi.org/10.1063/1.4917171
    39. Pedro Augusto Franco Pinheiro Moreira, Maurice de Koning. Nuclear quantum fluctuations in ice I h. Physical Chemistry Chemical Physics 2015, 17 (38) , 24716-24721. https://doi.org/10.1039/C5CP03346B
    40. Raffaello Potestio. Computer simulation of particles with position-dependent mass. The European Physical Journal B 2014, 87 (10) https://doi.org/10.1140/epjb/e2014-50314-y
    41. Lu Wang, Michele Ceriotti, Thomas E. Markland. Quantum fluctuations and isotope effects in ab initio descriptions of water. The Journal of Chemical Physics 2014, 141 (10) https://doi.org/10.1063/1.4894287
    42. Katrin Forster-Tonigold, Axel Groß. Dispersion corrected RPBE studies of liquid water. The Journal of Chemical Physics 2014, 141 (6) https://doi.org/10.1063/1.4892400
    43. Yicun Ni, J. L. Skinner. Ultrafast pump-probe and 2DIR anisotropy and temperature-dependent dynamics of liquid water within the E3B model. The Journal of Chemical Physics 2014, 141 (2) https://doi.org/10.1063/1.4886427
    44. Michael J. M. Mazack, Jiali Gao. Quantum mechanical force field for hydrogen fluoride with explicit electronic polarization. The Journal of Chemical Physics 2014, 140 (20) https://doi.org/10.1063/1.4875922
    Download PDF
    Go to Journal of Chemical Theory and Computation
    Get e-Alerts
    Get e-Alerts

    Journal of Chemical Theory and Computation

    Cite this: J. Chem. Theory Comput. 2014, 10, 2, 816–824
    Click to copy citationCitation copied!
    https://doi.org/10.1021/ct4010504
    Published January 13, 2014
    Copyright © 2014 American Chemical Society
    Request reuse permissions

    Article Views

    1474

    Altmetric

    -

    Citations

    44
    Learn about these metrics

    Article Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.

    Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.

    The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated.