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Re: [lammps-users] non equilibrium and non steady molecular dynamics simulations
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Re: [lammps-users] non equilibrium and non steady molecular dynamics simulations

From: "Diaz,Adrian" <adriandiaz@...1447...>
Date: Sun, 5 Nov 2017 23:11:22 +0000

In short, no. This is still an active area of research since local measurements of the virial and heat theorem for stresses and heat fluxes respectively are not applicable to  transient transport. For additional background see: There is no established formalism for local measurement of fluxes uniquely on unenclosed surfaces; in that paper results are still predominantly for enclosed surfaces where the result is still known to be unique.

From: Hai Hoang <hhoang052@...24...>
Sent: Sunday, November 5, 2017 5:10:56 PM
To: alikhodadadi90@...16...
Subject: Re: [lammps-users] non equilibrium and non steady molecular dynamics simulations

Probably the following paper and reading "cluster/atom" are useful to you: 

"Precise calculation of the local pressure tensor in Cartesian and spherical coordinates in LAMMPS"

In addition, Dr. Axel Kohlmeyer will probably give you some helpful suggestions!  

On Sun, Nov 5, 2017 at 1:59 PM, <> wrote:

I am working on my MS thesis and encountered a problem for computing pressure and forces.
I have a droplet that moves in another fluid and i want to compute pressure on its interface.
I searched a lot in publications that computed pressure and i got that all of them have time correlation function for computing pressure. In my project i cant use time correlation function and averaging in a long period of time to compute my favorite output.
I want to know that is there any method for computing macroscopic properties with non equilibrium and non steady molecular dynamics simulations.
Any help will be appreciated. 
Ali Khodadadi (MSC)
School of Mechanical Engineering
Sharif University of Technology
Tehran, Iran.
Email: khodadadi_ali@...7217...

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