Direct calculation of solid-vapor coexistence points by thermodynamic integration: application to single component and binary systems
Related Experiment Video
Updated: Aug 8, 2026

High-pressure Sapphire Cell for Phase Equilibria Measurements of CO2/Organic/Water Systems
Published on: January 24, 2014
1The Koffolt Laboratories, The Department of Chemical and Biomolecular Engineering, The Ohio State University, Columbus, Ohio 43210, USA.
Abstract:
We present a new thermodynamic integration method that directly connects the vapor and solid phases by a reversible path. The thermodynamic integration in the isothermal-isobaric ensemble yields the Gibbs free energy difference between the two phases, from which the sublimation temperature can be easily calculated. The method extends to the binary mixture without any modification to the integration path simply by employing the isothermal-isobaric semigrand ensemble. The thermodynamic integration, in this case, yields the chemical potential difference between the solid and vapor phases for one of the components, from which the binary sublimation temperature can be calculated. The coexistence temperatures predicted by our method agree well with those in the literature for single component and binary Lennard-Jones systems.
More Related Videos
06:37Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
Published on: September 17, 2021
07:24Combustion Chemistry of Fuels: Quantitative Speciation Data Obtained from an Atmospheric High-temperature Flow Reactor with Coupled Molecular-beam Mass Spectrometer
Published on: February 19, 2018
Related Concept Videos
Two Components: Liquid–Liquid Systems
Distillation: Vapor–Liquid Equilibria
Nonideal Two-Component Liquid Solutions
Phase Transitions: Vaporization and Condensation
Solid–Solid Solutions
Thermodynamic Properties of Ideal Solutions