| Abstract
| - A general method for the three-dimensional reconstruction of mesoporous materials by evolutionary optimizationagainst target data is developed. The method is applied specifically in reconstruction of amorphous material modelsusing gas adsorption data, structure factor data, or a combination of both. A recently introduced lattice-gas approachis used to model adsorption in these calculations, and a high-pass limited Fourier representation is used to facilitateevolution of large-scale structures during the optimization. Reconstructions are made of several material models whichmimic real materials obtained either by phase separation and etching or by sol−gel processing. Analysis of thereconstructions provides considerable insight into the type and quantity of structural information probed by gasadsorption and small-angle scattering experiments. We find that reconstructions based only on structure factors tendto underestimate the mean pore size. We also find that in many cases excellent reconstructions can be obtained usingonly adsorption-branch data, and that in all cases reconstructions based jointly on both types of data are superior tothose based only on one, suggesting that these measures contain “complementary” information. It is also found thatin most cases the use of desorption data is not warranted, and that the use of adsorption data taken at many temperatureswill not improve reconstructions. The reproducibility of the method is shown to be satisfactory. The method can becomputationally expensive if gas adsorption data are used, but it is easily parallelized, and therefore results can stillbe obtained in reasonable time. Finally, the possible application of this approach to real systems, including templatedporous materials, is discussed.
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