Microscopic insights into poly- and mono-crystalline methane hydrate dissociation in Na-montmorillonite pores at static and dynamic fluid conditions

The impact of metal centers in the M-MOF-74 series on carbon dioxide and hydrogen separation

Application of thermodynamics at different scales to describe the behaviour of fast reacting binary mixtures in vapour-liquid equilibrium

Calculating Thermodynamic Factors for Diffusion Using the Continuous Fractional Component Monte Carlo Method

Scaling towards the critical point in the combined reaction/Gibbs ensemble

Computing solubility and thermodynamic properties of H₂O₂ in water

Accurate Free Energies of Aqueous Electrolyte Solutions from Molecular Simulations with Non-polarizable Force Fields

Effects of nanobubbles on methane hydrate dissociation: A molecular simulation study

Modelling of adsorbate-size dependent explicit isotherms using a segregated approach to account for surface heterogeneities

Solving Chemical Absorption Equilibria using Free Energy and Quantum Chemistry Calculations: Methodology, Limitations, and New Open-Source Software

Transient modelling of a multi-cell alkaline electrolyzer for gas crossover and safe system operation

Solubilities of CO₂, CH₄, C₂H₆, CO, H₂, N₂, N₂O, and H₂S in commercial physical solvents from Monte Carlo simulations

Densities, viscosities, and diffusivities of loaded and unloaded aqueous CO₂/H₂S/MDEA mixtures: A molecular dynamics simulation study

Computation of Electrical Conductivities of Aqueous Electrolyte Solutions: Two Surfaces, One Property

Thermodynamic and Transport Properties of H₂/H₂O/NaB(OH)₄ Mixtures Using the Delft Force Field (DFF/B(OH)₄^-)

The dilatable membrane of oleosomes (lipid droplets) allows their in vitro resizing and triggered release of lipids

RUPTURA: simulation code for breakthrough, ideal adsorption solution theory computations, and fitting of isotherm models

Enhancement of formic acid production from carbon dioxide hydrogenation using metal-organic frameworks: Monte Carlo simulation study

Interfacial Tensions, Solubilities, and Transport Properties of the H₂/H₂O/NaCl System: A Molecular Simulation Study

Isobaric Vapor-Liquid Equilibrium Data for Tetrahydrofuran + Acetic Acid and Tetrahydrofuran + Trichloroethylene Mixtures