QTNANO - Structural Investigation of Protic Ionic Liquid Electrolytes with Sodium Salt Using Polarizable Force Fields - Journal of Molecular Liquids 428 (2025) 127496.

Description

This repository contains the primary LAMMPS and FFTOOLS input and output files used in the molecular dynamics simulations, including the force field parameters, molecular dynamics protocols, and the equilibrated box structure. It also includes ORCA input and output files related to the dihedrall parameters fitting, as well as the raw metadata used for the figures in the associated manuscript "Structural Investigation of Protic Ionic Liquid Electrolytes with Sodium Salt Using Polarizable Force Fields" (DOI:10.1016/j.molliq.2025.127496). All files and the overall organization of the repository were prepared by Tuanan C. Lourenço. For any questions or further information, please contact Tuanan C. Lourenço at lourenco.tuanan@gmail.com.

Steps to reproduce

All molecular dynamics simulations were performed using LAMMPS version 23 Jun 2022, while density functional theory calculations were conducted using ORCA version 5.0.4. Analyses were carried out using TRAVIS and AGGREGATES, and figures were prepared using GRACE, VMD, and PyMOL.

Institutions

• Universidade de Sao Paulo

  São Paulo, Sao Paulo

Categories

Funders

• Fundação de Amparo à Pesquisa do Estado de São Paulo

  São Paulo, São Paulo

  Grant ID: 2019/23681-0, 2022/05652-5

Licence