Pressure Profile Calculation with Mesh Ewald Methods

Marcello Sega (Korresp. Autor*in), Balazs Fabian, Pal Jedlovszky

Veröffentlichungen: Beitrag in FachzeitschriftArtikelPeer Reviewed

Abstract

The importance of calculating pressure profiles across liquid interfaces is increasingly gaining recognition, and efficient methods for the calculation of long-range contributions are fundamental in addressing systems with a large number of charges. Here, we show how to compute the local pressure contribution for mesh-based Ewald methods, retaining the typical N log N scaling as a function of the lattice nodes N: This is a considerable improvement on existing methods, which include approximating the electrostatic contribution using a large cutoff and the, much slower, Ewald calculation. As an application, we calculate the contribution to the pressure profile across the water/vapor interface, coming from different molecular layers, both including and removing the effect of thermal capillary waves. We compare the total pressure profile with the one obtained using the cutoff approximation for the calculation of the stresses, showing that the stress distributions obtained using the Harasima and Irving-Kirkwood path are quite similar and shifted with respect to each other at most 0.05 nm.
OriginalspracheEnglisch
Seiten (von - bis)4509-4515
Seitenumfang7
FachzeitschriftJournal of Chemical Theory and Computation
Jahrgang12
Ausgabenummer9
DOIs
PublikationsstatusVeröffentlicht - Sep. 2016

ÖFOS 2012

  • 104022 Theoretische Chemie
  • 104002 Analytische Chemie
  • 103006 Chemische Physik

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