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Questions tagged [nonequilibrium]

Questions about or related to out-of-equilibrium simulations.

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3 votes
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How to set up the NEMD (Non-Equilibrium Molecular Dynamics) calculation in LAMMPS

Suppose a benzene ring is connected with copper nanorod on both side along the z axis and they compose the scattering region. On both sides of the scattering region along the z axis, the left and ...
Kieran's user avatar
  • 703
1 vote
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Thermal Conductance along the lateral and longitudinal direction

Suppose the left and right leads are both copper rod and the central scattering region is one monolayer graphene sheet. There is no chemical bonding formed between Cu and C atoms. The copper and ...
Kieran's user avatar
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5 votes
1 answer

Non-equilibrium CPCM for Orca Absorption Spectra

I run into this article[1] in which they figure out that if you want to correctly simulate electronic spectra you have to consider the non-equilibrium solvation. I've made research into the ...
Andrea Pellegrini's user avatar
8 votes
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What are some recent significant developments/studies in theoretical nonlinear chemical dynamics?

During my undergraduate studies, I was introduced to oscillatory and nonlinear reactions, which are essentially chemical reactions oscillating far away from equilibrium conditions - A very visual ...
mykd's user avatar
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10 votes
1 answer

What does the slope in the viscosity vs shear acceleration graph from non-equilibrium MD signify?

In finding out the viscosity of a system with non-equilibrium MD using GROMACS, an acceleration is given to the system due to which, the velocity profile changes. This change in energy is used to ...
Kavya Mrudula's user avatar
8 votes
1 answer

Viscosity calculation using molecular dynamics simulations

I use the GROMACS software for MD simulations and I am trying to understand the calculation of viscosity using combinations of different ensembles and different methods. For a non-equilibrium MD ...
Kavya Mrudula's user avatar
12 votes
2 answers

In Monte Carlo: does nonequilibrium imply stationary state?

I'm currently responding to referees about a manuscript on the dynamics of the Ising model. I have been using the term nonequilibrium to refer to any state that is not characteristic of the ...
taciteloquence's user avatar