We review the literature on the use of computational methods to study the reactions between
carbon dioxide and aqueous organic amines used to capture CO2 prior to storage, reuse, or …

An in-depth review of the available experimental and molecular simulation studies of CO2
diffusion in H2O, which is a central property in important industrial and environmental …

In this paper, we review recent advances in the Continuous Fractional Component Monte
Carlo (CFCMC) methodology and present a historic overview of the most important …

Aqueous amine-based chemical scrubbing has been considered the most promising near-
term solution for CO2 capture from flue gas. However, its widespread implementation is …

Solvent-assisted ligand incorporation (SALI) of the ditopic linker 5-carboxy-3-(4-
carboxybenzyl) thiazolium bromide [(H 2 PhTz) Br] into the zirconium metal–organic …

The knowledge of vapour-liquid equilibrium (VLE) and thermodynamic properties plays a
pivotal role in the process development of absorption systems for acid gas capture in …

A new formulation of the Gibbs ensemble (GE) combined with the continuous fractional
component Monte Carlo method is presented. In the proposed formulation, only a single …

Experimentally measuring the diffusivities of CO 2 and H 2 S in aqueous alkanolamine
solutions presents an extremely challenging task. To overcome this challenge, we …

For absorption refrigeration, it has been shown that ionic liquids have the potential to
replace conventional working pairs. Due to the huge number of possibilities, conducting lab …

A new formulation of the Reaction Ensemble Monte Carlo technique (RxMC) combined with
the Continuous Fractional Component Monte Carlo method is presented. This method is …