Work

DynoPore─A Package to Analyze Molecular Dynamics Trajectories of Confined Liquids

Year: 2026

Type: article

Abstract: We present a Python package, DynoPore, to study the liquids confined in cylindrical and slit-like geometries. Structural analysis functions such as density profiles and radial distribution functions are included to facilitate the understanding of the environment and local structure of liquid molecules within the confined systems. For dynamics, DynoPore includes region-resolved mean-squared displacement and lifetime functions to investigate molecular motion in different regions of the pore. For ionic systems, Dynopore also offer Nernst-Einstein and Einstein-Helfand conductivity analysis functions. By combining these structural and dynamical analysis tools in a single, user-friendly framework, DynoPore delivers a convenient and comprehensive package to analyze confined liquids.

Source: Journal of Chemical Information and Modeling

DOI: 10.1021/acs.jcim.5c01979

Authors: Samanvitha Kunigal Vijaya Shankar, Christopher P. Ewels, Yann Claveau

Institutions: Centre National de la Recherche Scientifique, Institut des Matériaux Jean Rouxel, Nantes Université

Language: English

Topic: Nanopore and Nanochannel Transport Studies

Subfield: Biomedical Engineering

Field: Engineering

Domain: Physical Sciences

Open Access status: green

Funder: Agence Nationale de la Recherche

Award: Modelling Ionic-liquid Ionogel Interface Interactions