Search results
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Microscopic insights into poly- and mono-crystalline methane hydrate dissociation in Na-montmorillonite pores at static and dynamic fluid conditions
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The impact of metal centers in the M-MOF-74 series on carbon dioxide and hydrogen separation
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Application of thermodynamics at different scales to describe the behaviour of fast reacting binary mixtures in vapour-liquid equilibrium
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Calculating Thermodynamic Factors for Diffusion Using the Continuous Fractional Component Monte Carlo Method
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Accurate Free Energies of Aqueous Electrolyte Solutions from Molecular Simulations with Non-polarizable Force Fields
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Ultrasound enhanced diffusion in hydrogels: An experimental and non-equilibrium molecular dynamics study
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Scaling towards the critical point in the combined reaction/Gibbs ensemble
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Computing solubility and thermodynamic properties of H2O2 in water
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Effects of nanobubbles on methane hydrate dissociation: A molecular simulation study
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Modelling of adsorbate-size dependent explicit isotherms using a segregated approach to account for surface heterogeneities
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Solving Chemical Absorption Equilibria using Free Energy and Quantum Chemistry Calculations: Methodology, Limitations, and New Open-Source Software
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Transient modelling of a multi-cell alkaline electrolyzer for gas crossover and safe system operation
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Solubilities of CO2, CH4, C2H6, CO, H2, N2, N2O, and H2S in commercial physical solvents from Monte Carlo simulations
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Densities, viscosities, and diffusivities of loaded and unloaded aqueous CO2/H2S/MDEA mixtures: A molecular dynamics simulation study
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Computation of Electrical Conductivities of Aqueous Electrolyte Solutions: Two Surfaces, One Property
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Thermodynamic and Transport Properties of H2/H2O/NaB(OH)4 Mixtures Using the Delft Force Field (DFF/B(OH)4-)
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The dilatable membrane of oleosomes (lipid droplets) allows their in vitro resizing and triggered release of lipids
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RUPTURA: simulation code for breakthrough, ideal adsorption solution theory computations, and fitting of isotherm models
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Enhancement of formic acid production from carbon dioxide hydrogenation using metal-organic frameworks: Monte Carlo simulation study
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Interfacial Tensions, Solubilities, and Transport Properties of the H2/H2O/NaCl System: A Molecular Simulation Study