Prediction of the vapor–liquid phase equilibrium of hydrogen sulfide and the binary system water–hydrogen sulfide by molecular simulation

Autor:	Johannes Vorholz, Gerd Maurer, Bernd Rumpf
Rok vydání:	2002
Předmět:	Hydrogen Vapor pressure Hydrogen sulfide Monte Carlo method General Physics and Astronomy chemistry.chemical_element Thermodynamics Atmospheric temperature range Supercritical fluid chemistry.chemical_compound chemistry Binary system Physical and Theoretical Chemistry Pair potential
Zdroj:	Phys. Chem. Chem. Phys.. 4:4449-4457
ISSN:	1463-9084 1463-9076
DOI:	10.1039/b203867f
Popis:	NVT- and NpT-Gibbs ensemble Monte Carlo simulations were carried out in order to calculate the vapor–liquid phase equilibrium of hydrogen sulfide (between 203 and 363 K) and of the binary system hydrogen sulfide–water (between 313 and 433 K). Furthermore, the properties of supercritical hydrogen sulfide were determined at pressures between 0.1 and 100 MPa in the temperature range from 383 K to 423 K by NpT-Monte Carlo simulations. Molecular interactions were described using effective pair potential models together with common mixing rules, without any adjustable binary interaction parameters. Good agreement between simulation results and experimental data was found. Simulation of the binary system shows liquid-liquid equilibrium at temperatures below 393 K when pressures are above the vapor pressure of hydrogen sulfide.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::9b7ae801ba7d7e6a1f5c8380ed5561b6 https://doi.org/10.1039/b203867f Zobrazit plný text záznamu