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1.
Phys Chem Chem Phys ; 15(12): 4355-66, 2013 Mar 28.
Article in English | MEDLINE | ID: mdl-23416704

ABSTRACT

A statistical methodology was applied to the simultaneous calibration and validation of thermodynamic models for the uptake of CO2 in mesoporous silica-supported amines. The methodology is Bayesian, and follows the procedure introduced by Kennedy and O'Hagan. One key aspect of the application presented is the use of quantum chemical calculations to define prior probability distributions for physical model parameters. Inclusion of this prior information proved to be crucial to the identifiability of model parameters against experimental thermogravimetric data. Through the statistical analysis, a quantitative assessment of the accuracy of various quantum chemical methods is produced. Another important aspect of the current approach is the conditioning of the model form discrepancy - a critical component of the Kennedy and O'Hagan methodology - to the experimental data in such a mannner that it becomes an implicit function of the model parameters and thereby connected with the posterior distribution. It is shown that the inclusion of prior information in the analysis leads to a shifting of uncertainty from the posterior distribution for model parameters to this conditioned model form discrepancy. Prospects for more accurate model predictions and propagation of uncertainty in upscaling and extrapolation through a "model-plus-discrepancy" approach are discussed. The synthesis methods and thermogravimetric characterization of hybrid grafted/impregnated mesoporous silica-supported amine sorbents are presented, along with the details of the quantum chemical study, which shows that a carbamic acid-base acceptor complex is the most stable form of adsorbed CO2 in both alkanol- and ethyleneamines.

2.
Chem Commun (Camb) ; 47(6): 1719-21, 2011 Feb 14.
Article in English | MEDLINE | ID: mdl-21127800

ABSTRACT

Nano-layered sorbents for CO(2) capture, for the first time, were developed using layer-by-layer nanoassembly. A CO(2)-adsorbing polymer and a strong polyelectrolyte were alternately immobilized within porous particles. The developed sorbents had fast CO(2) adsorption and desorption properties and their CO(2) capture capacity increased with increasing nano-layers of the CO(2)-adsorbing polymer.


Subject(s)
Air Pollution/prevention & control , Carbon Dioxide/chemistry , Nanoparticles/chemistry , Particulate Matter/chemistry , Polymers/chemistry , Adsorption , Carbon Dioxide/isolation & purification , Particle Size , Porosity , Surface Properties , Temperature , Time Factors
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