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DTSTAMP:20190719T085744Z
LOCATION:HG EO Nord
DTSTART;TZID=Europe/Stockholm:20190613T195000
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UID:submissions.pasc-conference.org_PASC19_sess179_post115@linklings.com
SUMMARY:CHM01 - Anisotropic Reaction-Field Correction for Ionic Solutions 
 in Molecular Dynamics Simulations
DESCRIPTION:Poster\n\n\nCHM01 - Anisotropic Reaction-Field Correction for 
 Ionic Solutions in Molecular Dynamics Simulations\n\nLehner, Sidler, Rinik
 er\n\nReaction-field (RF) methods are commonly used in molecular dynamics 
 (MD) simulations due to their simplicity, computational speed and the fact
  that they are less prone to periodic artifacts as may occur with lattice-
 sum (LS) methods. However, RF methods have the major disadvantage that by 
 construction anisotropies beyond the nonbonded cutoff cannot be accounted 
 for. Close to interfaces or other anisotropic systems this may lead to dev
 iations in densities, molecular orientation and intermolecular distances c
 ompared to LS methods. Recently, Sidler et. al. [2] developed an anis
 otropic RF (ARF) correction for non-ionic solvents. However, up until now,
  screening effects of ionic solutions can only be accounted for in RF meth
 ods for homogeneous setups [3]. By solving the linearized Poisson-Boltzman
 n equation with a Debye-Hückel [1] like Ansatz, an ARF correction wit
 h an ionic strength κ > 0 (KARF) can be derived. In our setup, lo
 cal anisotropic effects can be efficiently calculated at every pairlist up
 date step. Simulations of ionic solutions show good agreement between KARF
  and state-of-the-art particle mesh Ewald (PME) methods.<br />[1] E. H&uum
 l;ckel and P. Debye, Z. Physik 1923, 24:185-206<br />[2] D. Sidler, J
 . Chem. Phys. 2018, 148:234105<br />[3] I. G. Tironi, J. Chem. Phys. 1995,
  102:5451-5459
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