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[ESPResSo-users] dielectric interfaces simulation


From: Xikai Jiang
Subject: [ESPResSo-users] dielectric interfaces simulation
Date: Wed, 5 Feb 2014 18:22:05 -0500

Hello everyone:

I'm learning Espresso and very interested in the dielectric interfaces simulations. Currently I'm trying to simulate two dielectric surfaces with non-zero electric potential difference between them, but I got some questions:

1st  question:
To simulate a non-zero electrical potential difference between two dielectric surfaces, do I need to input the external electric field (from the solution of Laplace equation) just to every surface elements? or to every discrete points in the domain that confined by two dielectric surfaces?

2nd question:
I've done a simple case of two parallel plates, which are separated by a certain distance in z-direction. Two charges are put between the plates and I measure the force they experience.

When the potential difference between two plates is zero, the MD results matches very well with the analytical solution.

When the potential difference between two plates is set to 1V. I applied the solution (electric field at every atoms of both plates with nonzero potential difference) of Laplace equation to every surface elements. The MD results I got are about 4% percent off the analytical solutions. Furthermore, when I vary the box size in z-direction, the force I measured increases linearly as box size increases. Does anyone knows why this happens?

In all above simulations, I used P3M solver for electrostatic interactions with periodicity 1 1 1.

I'm thankful if anyone can provide some hints.

Regards.

Jimmy

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