---
res:
  bibo_abstract:
  - Using non-equilibrium molecular dynamics simulations, it has been recently demonstrated
    that water molecules align in response to an imposed temperature gradient, resulting
    in an effective electric field. Here, we investigate how thermally induced fields
    depend on the underlying treatment of long-ranged interactions. For the short-ranged
    Wolf method and Ewald summation, we find the peak strength of the field to range
    between 2 × 107 and 5 × 107 V/m for a temperature gradient of 5.2 K/Å. Our value
    for the Wolf method is therefore an order of magnitude lower than the literature
    value [J. A. Armstrong and F. Bresme, J. Chem. Phys. 139, 014504 (2013); J. Armstrong
    et al., J. Chem. Phys. 143, 036101 (2015)]. We show that this discrepancy can
    be traced back to the use of an incorrect kernel in the calculation of the electrostatic
    field. More seriously, we find that the Wolf method fails to predict correct molecular
    orientations, resulting in dipole densities with opposite sign to those computed
    using Ewald summation. By considering two different multipole expansions, we show
    that, for inhomogeneous polarisations, the quadrupole contribution can be significant
    and even outweigh the dipole contribution to the field. Finally, we propose a
    more accurate way of calculating the electrostatic potential and the field. In
    particular, we show that averaging the microscopic field analytically to obtain
    the macroscopic Maxwell field reduces the error bars by up to an order of magnitude.
    As a consequence, the simulation times required to reach a given statistical accuracy
    decrease by up to two orders of magnitude.@eng
  bibo_authorlist:
  - foaf_Person:
      foaf_givenName: P.
      foaf_name: Wirnsberger, P.
      foaf_surname: Wirnsberger
  - foaf_Person:
      foaf_givenName: D.
      foaf_name: Fijan, D.
      foaf_surname: Fijan
  - foaf_Person:
      foaf_givenName: Anđela
      foaf_name: Šarić, Anđela
      foaf_surname: Šarić
      foaf_workInfoHomepage: http://www.librecat.org/personId=bf63d406-f056-11eb-b41d-f263a6566d8b
    orcid: 0000-0002-7854-2139
  - foaf_Person:
      foaf_givenName: M.
      foaf_name: Neumann, M.
      foaf_surname: Neumann
  - foaf_Person:
      foaf_givenName: C.
      foaf_name: Dellago, C.
      foaf_surname: Dellago
  - foaf_Person:
      foaf_givenName: D.
      foaf_name: Frenkel, D.
      foaf_surname: Frenkel
  bibo_doi: 10.1063/1.4953036
  bibo_issue: '22'
  bibo_volume: 144
  dct_date: 2016^xs_gYear
  dct_isPartOf:
  - http://id.crossref.org/issn/0021-9606
  - http://id.crossref.org/issn/1089-7690
  dct_language: eng
  dct_publisher: American Institute of Physics@
  dct_subject:
  - physical and theoretical chemistry
  - general physics and astronomy
  dct_title: Non-equilibrium simulations of thermally induced electric fields in water@
  fabio_hasPubmedId: '27305991'
...