Pressure Profile Calculation with Mesh Ewald Methods

Autor(en)

Marcello Sega, Balazs Fabian, Pal Jedlovszky

Abstrakt

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.

Organisation(en)

Computergestützte Physik und Physik der Weichen Materie

Externe Organisation(en)

Université de Franche-Comté, Budapest University of Technology and Economics, Eszterházy Károly University of Applied Sciences, Eötvös Loránd University Budapest

Journal

Journal of Chemical Theory and Computation

Band

12

Seiten

4509-4515

Anzahl der Seiten

7

ISSN

1549-9618

DOI

https://doi.org/10.1021/acs.jctc.6b00576

Publikationsdatum

09-2016

Peer-reviewed

Ja

ÖFOS 2012

104022 Theoretische Chemie, 104002 Analytische Chemie, 103006 Chemische Physik

Schlagwörter

ASJC Scopus Sachgebiete

Computer Science Applications, Physical and Theoretical Chemistry

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/5a8956db-f8b0-4156-8e3a-165a84bf18aa