ISSN:
1662-8985
Source:
Scientific.Net: Materials Science & Technology / Trans Tech Publications Archiv 1984-2008
Topics:
Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
Notes:
The determination of the properties of porous solids remains an integral element to theunderstanding of adsorption, transport and reaction processes in new and novel materials. Theadvent of molecular simulation has led to an improved understanding and prediction of adsorptionprocesses using molecular models. These molecular models have removed the constraints oftraditional adsorption theories, which require rigid assumptions about the structure of a material.However, even if we possess a full molecular model of a solid, it is still desirable to define theproperties of this solid in a standard manner with quantities such as the accessible volume, surfacearea and pore size distribution. This talk will present Monte Carlo integration methods forcalculating these quantities in a physically meaningful and unambiguous way. The proposedmethods for calculating the surface area and pore size distribution were tested on an array ofidealised solid configurations including cylindrical and cubic pores. The method presented isadequate for all configurations tested giving confidence to its applicability to disordered solids. Themethod is further tested by using several different noble gas probe molecules. Finally, the results ofthis technique are compared against those obtained by applying the BET equation for a range ofnovel materials
Type of Medium:
Electronic Resource
URL:
http://www.tib-hannover.de/fulltexts/2011/0528/01/40/transtech_doi~10.4028%252Fwww.scientific.net%252FAMR.32.275.pdf
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