Olivier-Conklin DFT (tm) Software Overcomes Fragmented Pore Size Distributions

Olivier-Conklin DFT (tm) Software Overcomes Fragmented Pore Size Distributions

The Olivier-Conklin DFT (tm) Method bridges the gap between micropore, mesopore, and macropore distribution calculations using innovative mathematical, statistical, and numerical techniques for interpreting data from the ASAP 2010 and 2400 series instruments. It is the only commercially available method that offers a unified approach to analyzing the entire adsorption isotherm from beginning to end. All pores, from the smallest to the largest, are reported using a single data reduction technique based on statistical thermodynamics.

Now, for the first time, all pores accessible by the adsorbate qualify for analysis using a single, unified method. There is no need to compile several reports, switching from t-Plot, to BET, and to the BJH method in order to piece together fragments of the whole picture. Because the density functional theory method describes the behavior of gas adsorption on a molecular level, the results show an all-inclusive and precise picture of adsorption activity as it occurs in reality.

This molecular approach in the micropore range at very low relative pressures produces far more realistic results than other micropore methods. For example, the Horvath-Kawazoe method, by definition, fails at pore sizes greater than 10 to 20 Angstroms in diameter. However, the DFT method makes much more accurate assumptions which are applicable to all pore sizes. In fact, the validity of DFT thermodynamics produces results in the larger pore size range that confirm results obtained from the Kelvin equation.

An advantage DFT has over classical methods is range. None of the classical methods (including BJH) for determining larger pore sizes works for micropores. Classical methods can only average bulk properties for a large aggregate of molecules and are better suited for analyzing mesopore and macropore systems. Classical methods fail with micropore systems at low relative pressure where there are no bulk properties to average. The Olivier-Conklin DFT method, however, overcomes these limits with modern mathematics and up-to-date scientific models of adsorption physics.

Working on a molecular level, the Olivier-Conklin method moves between micropores and macropores seamlessly. In fact, it is the only method available in the marketplace that can realistically analyze a broad pore size distribution ranging from 4 to 1000 Åin diameter. The entire data reduction is completed in thirty seconds or less. Before the Olivier-Conklin method was introduced, these types of calculations required the use of super-computer platforms to achieve practical calculation times. Now, the Olivier-Conklin method brings density functional theory calculations out of the computer center and into the laboratory using today's desktop computers.