Pressure Profile Calculation with Mesh Ewald Methods
- Author(s)
- Marcello Sega, Balazs Fabian, Pal Jedlovszky
- 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.
- Organisation(s)
- Computational and Soft Matter Physics
- External organisation(s)
- 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
- Volume
- 12
- Pages
- 4509-4515
- No. of pages
- 7
- ISSN
- 1549-9618
- DOI
- https://doi.org/10.1021/acs.jctc.6b00576
- Publication date
- 09-2016
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 104022 Theoretical chemistry, 104002 Analytical chemistry, 103006 Chemical physics
- Keywords
- ASJC Scopus subject areas
- Computer Science Applications, Physical and Theoretical Chemistry
- Portal url
- https://ucris.univie.ac.at/portal/en/publications/pressure-profile-calculation-with-mesh-ewald-methods(5a8956db-f8b0-4156-8e3a-165a84bf18aa).html