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DFT / NLDFT Density Functional Theory

Latest Developments

NEW:     Visit the NLDFT.com website for NLDFT Analysis by SAIEUS information and demo download program.

Micromeritics is proud to begin the release of a new series of NLDFT models for the characterization of porous carbons. These new models are based upon the leading work of Jacek Jagiello and James Olivier and employ NLDFT techniques for 2-D finite geometry of pores to calculate the pore size distribution of materials from adsorption isotherms. This new technique was first published in the Journal of Physical Chemistry for nitrogen on carbon. 

All new NLDFT models are available at no cost to registered users of Micromeritics’ DataMaster, ASAP 2020, ASAP 2420, TriStar 3020, and Gemini 2390, 3Flex.

To register or to log in to our users' area: click here.

 

The figure above illustrates the two-dimensional model
of pore filling as calculated using
 
Micromeritics’ new modeling  software.

    

 

DFT History

Article: A Brief History of Density Functional Theory Applied to Extracting Information from the Physical Adsorption Isotherm . - The developement of Density Functional Theory as applied to adsorption isotherms.

DFT Timeline A chronological list of fundamental publications over the past three decades of DFT development.

DFT Bibliography A reading list of papers concerning the use of DFT to reduce physical adsorption isotherms.

Article:  Micromeritics Role in the Development of DFT  In April 1993, Micromeritics introduced a software package called DFT V1.00. This program was the first commercial offering of a practical method to routinely analyze experimental adsorption isotherms using methods based on modern theoretical physical chemistry. It was the culmination of an investigation by James P. Olivier and William B. Conklin into a method by which the power of DFT could be utilized by any researcher or laboratory technician having only a typical desktop computer.

 

 



ASTM Test Methods   

ASTM Test Methods appropriate for Micromeritics and Particulate Systems Instruments



Bibliography of Papers   

Approximately 10,000 peer reviewed papers in which one or more Micromeritics products are referenced.



DFT / NLDFT Density Functional Theory   

Facts about the development of DFT



FAQs   

A sortable database of Frequently Asked Questions




Glossary of Terms   

Glossary of Terms





Request for Information   

A form for personal replies to your questions and inquiries.