Project ID: plumID:26.010
Name: Solvation-Mediated Ammonia Synthesis in a Nanoheterogeneous Liquid Alloy
Archive: https://github.com/AxelTG/LiNa/archive/refs/heads/main.zip
Category: materials
Keywords: OPES, Catalysis, Ammonia Synthesis
PLUMED version: 2.9
Contributor: Axel Tosello Gardini
Submitted on: 27 Jul 2026
Publication: A. Tosello Gardini, U. Raucci, M. Parrinello, Solvation-Mediated Ammonia Synthesis in a Nanoheterogeneous Liquid Alloy. Journal of the American Chemical Society 148, 33776–33786 (2026)

PLUMED input files

File Compatible with
N2_dissociation/plumed.dat tested on v2.10 tested on master
N2_dissociation_in_Li/plumed.dat tested on v2.10 tested on master
N2_dissociation_in_Na/plumed.dat tested on v2.10 tested on master
NH3_form/plumed.dat tested on v2.10 tested on master
NH3_form_in_Li/plumed.dat tested on v2.10 tested on master
NH3_form_in_Na/plumed.dat tested on v2.10 tested on master
dynamics_of_species_in_Li/2H_unbias/plumed.dat tested on v2.10 tested on master
dynamics_of_species_in_Li/N2_unbias/plumed.dat tested on v2.10 tested on master
dynamics_of_species_in_Li/NH2_unbias/plumed.dat tested on v2.10 tested on master
dynamics_of_species_in_Li/NH3_unbias/plumed.dat tested on v2.10 tested on master
dynamics_of_species_in_Li/NH_unbias/plumed.dat tested on v2.10 tested on master
dynamics_of_species_in_Li/N_unbias/plumed.dat tested on v2.10 tested on master
dynamics_of_species_in_LiNa/con_2H/plumed.dat tested on v2.10 tested on master
dynamics_of_species_in_LiNa/con_2N/plumed.dat tested on v2.10 tested on master
dynamics_of_species_in_LiNa/con_N2/plumed.dat tested on v2.10 tested on master
dynamics_of_species_in_Na/H_unbias/plumed.dat tested on v2.10 tested on master
dynamics_of_species_in_Na/N2_unbias/plumed.dat tested on v2.10 tested on master
dynamics_of_species_in_Na/NH2_unbias/plumed.dat tested on v2.10 tested on master
dynamics_of_species_in_Na/NH3_unbias/plumed.dat tested on v2.10 tested on master
dynamics_of_species_in_Na/NH_unbias/plumed.dat tested on v2.10 tested on master

Last tested: 01 Sep 2026, 14:16:36

Project description and instructions
It contains the input files necessary to reproduce the results contained here. Simulations were performed in combination with LAMMPS, Deepmd-kit, and plumed.

Click here to open manual pages for actions used in this project.

Submission history
[v1] 27 Jul 2026:

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plumeDnest:26.010