Solubility of carbon dioxide in aqueous solutions of methanol. Predictions by molecular simulation and comparison with experimental data

Article Abstract:

The solubility of carbon dioxide in pure methanol, and in aqueous solutions of methanol, is computed by using the Gibbs ensemble Monte Carlo (GEMC) technique for 313, 354 and 395 K at pressures up to 9 MPa. The Monte Carlo simulations are conducted in an isothermal-isobaric ensemble applying effective pair potentials for the pure components and common mixing rules without any adjustable binary interaction parameters are used to describe the interactions between the mixture components.

All Other Basic Organic Chemical Manufacturing, Carbon Dioxide, Methanol, Gibbs' equation, Structure

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Ordered porous carbon with tailored pose size for electrochemical hydrogen storage application

Article Abstract:

The physical characteristics and electrochemical hydrogen storage behavior of the ordered porous carbons with well-tailored pore size, synthesized by a replica technique using hexagonal mesoporous silica as templates, are examined. The ordered porous carbons are found to possess excellent capacity retainability after charge-discharge cycles and rate capability.

Porous materials, Electrochemical reactions

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Solubility of CO2, Co, and H2 in the ionic liquid [bmim][PF6] from Monte Carlo simulations

Article Abstract:

Simulation results for the solubility of three single gases in the ionic liquid [bmim][PF6] are presented for temperatures from 293 to 393 K and pressures up to 9 MPa and compared with published experimental data. The interactions between unlike groups are described using common mixing rules without any adjustable binary interaction parameter.

Usage, Ionic solutions

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