Prediction of adsorption isotherms from breakthrough curves

A mathematical model is used to predict adsorption isotherms from experimentally measured breakthrough curves. Using this approach, by performing only breakthrough experiments for a mixture of two (or more) components, one can obtain pure component adsorption isotherms up to the pressure of the experiment. As a case study, the adsorption of...

Chemical potentials of water, methanol, carbon dioxide and hydrogen sulphide at low temperatures using continuous fractional component Gibbs ensemble Monte Carlo

Chemical potentials of coexisting gas and liquid phases for water, methanol, hydrogen sulphide and carbon dioxide for the temperature range (Formula presented.) K to (Formula presented.) K are computed using two different methodologies: (1) Widom’s test particle insertion (WTPI) method in the conventional Gibbs Ensemble (GE), and (2) the...

Behavior of the enthalpy of adsorption in nanoporous materials close to saturation conditions

Many important industrial separation processes based on adsorption operate close to saturation. In this regime, the underlying adsorption processes are mostly driven by entropic forces. At equilibrium, the entropy of adsorption is closely related to the enthalpy of adsorption. Thus, studying the behavior of the enthalpy of adsorption as a...

Computation of thermodynamic properties in the continuous fractional component Monte Carlo Gibbs ensemble

It is shown that ensemble averages computed in the Gibbs Ensemble with Continuous Fractional Component Monte Carlo (CFCMC GE) are different from those computed in the conventional Gibbs Ensemble (GE). However, it is possible to compute averages corresponding to the conventional GE while performing simulations in the CFCMC GE. In this way, one...

Solubility of sulfur compounds in commercial physical solvents and an ionic liquid from Monte Carlo simulations

Natural gas, synthesis gas, and flue gas typically contain a large number of impurities (e.g., acidic gases), which should be removed to avoid environmental and technological problems, and to meet customer specifications. One approach is to use physical solvents to remove the acidic gases. If no experimental data are available, the solubility...

Solubilities of CO₂, CH₄, C₂H₆, and SO₂ in ionic liquids and Selexol from Monte Carlo simulations

Monte Carlo simulations are used to calculate the solubility of natural gas components in ionic liquids (ILs) and Selexol, which is a mixture of poly(ethylene glycol) dimethyl ethers. The solubility of the pure gases carbon dioxide (CO₂), methane (CH₄), ethane (C₂H₆), and sulfur dioxide (SO<sub>2<...

Computing bubble-points of CO₂/CH₄ gas mixtures in ionic liquids from Monte Carlo simulations

Computing bubble-points of multicomponent mixtures using Monte Carlo simulations is a non-trivial task. A new method is used to compute gas compositions from a known temperature, bubble-point pressure, and liquid composition. Monte Carlo simulations are used to calculate the bubble-points of carbon dioxide (CO₂) and methane (CH<sub...