Literature DB >> 23767748

Electronically coarse-grained model for water.

A Jones1, F Cipcigan, V P Sokhan, J Crain, G J Martyna.   

Abstract

We introduce an electronically coarse-grained description of water representing all long range, many-body electronic responses via an embedded quantum oscillator. Leading-order response coefficients and gas phase electrostatic moments are exactly reproduced. Molecular dynamics, using electronic path integral sampling, shows that this framework is sufficient for a realistic liquid to emerge naturally with transferability extending further to nonambient state points and to the free water surface. The model allows the strength of many-body dispersion and polarization to be adjusted independently and these are found to have significant effects on the condensed phase.

Entities:  

Year:  2013        PMID: 23767748     DOI: 10.1103/PhysRevLett.110.227801

Source DB:  PubMed          Journal:  Phys Rev Lett        ISSN: 0031-9007            Impact factor:   9.161


  6 in total

1.  How van der Waals interactions determine the unique properties of water.

Authors:  Tobias Morawietz; Andreas Singraber; Christoph Dellago; Jörg Behler
Journal:  Proc Natl Acad Sci U S A       Date:  2016-07-08       Impact factor: 11.205

2.  Signature properties of water: Their molecular electronic origins.

Authors:  Vlad P Sokhan; Andrew P Jones; Flaviu S Cipcigan; Jason Crain; Glenn J Martyna
Journal:  Proc Natl Acad Sci U S A       Date:  2015-05-04       Impact factor: 11.205

3.  van der Waals dispersion interactions in molecular materials: beyond pairwise additivity.

Authors:  Anthony M Reilly; Alexandre Tkatchenko
Journal:  Chem Sci       Date:  2015-03-30       Impact factor: 9.825

4.  Quantum mechanics of proteins in explicit water: The role of plasmon-like solute-solvent interactions.

Authors:  Martin Stöhr; Alexandre Tkatchenko
Journal:  Sci Adv       Date:  2019-12-13       Impact factor: 14.136

5.  Structure and hydrogen bonding at the limits of liquid water stability.

Authors:  Flaviu Cipcigan; Vlad Sokhan; Glenn Martyna; Jason Crain
Journal:  Sci Rep       Date:  2018-01-29       Impact factor: 4.379

6.  Observation of the thermal influenced quantum behaviour of water near a solid interface.

Authors:  Hongkee Yoon; Byoung Jip Yoon
Journal:  Sci Rep       Date:  2018-05-03       Impact factor: 4.379

  6 in total

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