research data . Dataset . Under curation

Vertical Compositional Variations of liquid hydrocarbons in Titan's Alkanofers

Cordier, Daniel; Bonhommeau, David A.; Tuan, H. Vu; Choukroun, Mathieu; Garcia-Sanchez, Fernando;
Open Access English
  • Publisher: Zenodo
Abstract
This data set is composed of six archives (.TAR) which collect input and output files from GROMACS (2018 version) simulations on binary and ternary mixtures representative of liquids in Titan's alkanofers: 3000CH4+1000C2H6+1000N2_90K.tar 3000CH4+1000C2H6+1000N2_95K.tar 4000CH4+1000C2H6_90K.tar 4000CH4+1000C2H6_95K.tar 4000CH4+1000N2_90K.tar 4000CH4+1000N2_95K.tar The system under study is always composed of 5000 molecules. Simulations at 90 K correspond to a pressure of 1.5 bar while those at 95K correspond to a pressure of 120 bar. Each archive contains 5 directories: 1) INPUTS: It contains all the GROMACS input files (.GRO, .ITP, .TOP) needed to build t...
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