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| Complete List: What's New At Quantachrome? |
New NLDFT Kernels, Included with Release of Autosorb-1 Software Version 1.52, Further Expand Power of Quantachrome’s DFT Library
Quantachrome Instruments is pleased to add two new NLDFT kernels to its most extensive NLDFT library of pore size calculation methods:
a) An NLDFT kernel for argon adsorption at 87 K in carbon slit-pores, which allows calculation of pore size distributions from ca. 0.5 nm up to 40 nm. This kernel complements Quantachrome’s existing library of NLDFT and GCMC methods applicable to argon, nitrogen, and carbon dioxide adsorption in carbons adsorbents with slit-like (e.g. activated carbon and activated carbon fibers) and cylindrical like (e.g., various novel micro/mesoporous carbons such as CMK3, and to some extent carbon nanotubes) pore geometry.
b) A novel, nitrogen (77.4 K) NLDFT method for the analysis of micro/mesoporous silica materials with spherical mesopores! This novel kernel is a so-called hybrid method, which assumes cylindrical pore geometry for pore diameters < 5 nm, but spherical pore geometry for larger mesopores. The novel approach can be applied to the adsorption branch of the sorption isotherm because it takes into account the effect of delayed capillary condensation. It allows calculation of the pore size distribution in the entire range of micro- and mesopores (i.e. from ca. 0.5 nm to ca. 40 nm). The validity of this kernel for accurate pore size analysis of complex pore networks, i.e. the obtained pore size results were in perfect agreement with independent pore size data obtained on the same samples with advanced SANS/SAXS and TEM techniques, has been recently confirmed [1]. This novel NLDFT silica kernel allows one, for the first time, to obtain an accurate pore size analysis of novel hierarchically ordered porous materials, which are of high interest for practical application in catalysis (i.e. as catalyst supports), separation, adsorption or electrode materials. Moreover, this new kernel allows one to calculate accurate pore size distribution of mesoporous molecular sieves that contain spherical pores (e.g, SBA-16). The novel method is also useful for the characterization certain types of silica gels.
Please find below a table that displays Quantachrome’s current NLDFT/GCMC methods library. This extensive library of available methods demonstrates clearly Quantachrome’s strong commitment to foster state-of-the-art pore size analysis of nanomaterials for applications in academia and industry.
1. M. Thommes, B. Smarsly, M. Groenevolt, P.I. Ravikovitch, and A.V. Neimark, “Adsorption Hysteresis of Nitrogen and Argon in Pore Networks and Characterization of Novel Micro- and Mesoporous Silicas” (2006) Langmuir, 22, 756- 764
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NLDFT / GCMC (Monte Carlo) Kernel File |
Applicable Pore Width Range |
Examples |
NLDFT– N2 - carbon equilibrium transition kernel at 77 K based on a slit-pore model |
0.35nm - 40 nm |
Activated carbons, activated carbon fibers, novel micro/mesoporous carbons of type CMK-1 etc. |
NLDFT-N2 -carbon equilibrium transition kernel kernel at 77K based based on a cylindrical pore model
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0.35nm - 40 nm |
Novel micro/mesoporous carbons (e.g. CMK-3, carbon nanotubes, carbon aerogels) etc |
NLDFT– N2 - carbon equilibrium transition kernel at 77 K based on a slit-pore model for pore widths < 2nm, and a cylindrical model for pore widths > 2 nm |
0.35nm - 40nm |
Novel micro/mesoporous carbons (some CMK’s), certain activated carbons |
NLDFT– N2 – silica equilibrium transition kernel at 77 K based on a cylindrical pore model
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0.35nm-100 nm |
Siliceous materials ,e.g.some types of silica gels, porous glasses, MCM-41, SBA-15, MCM-48 and other adsorbents which show type H1 sorption hysteresis |
NLDFT-N2 -silica adsorption branch kernel at 77 K based on a cylindrical pore model for pores of diameter < 5 nm, and spherical pores of diameter > 5 nm
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0.35nm - 40 nm |
Novel siliceous materials with hierachically ordered pore structure, SBA-16 silica, some types of porous glasses and some types of silica gels |
NLDFT– N2 - silica adsorption branch kernel at 77 K based on a cylindrical pore model |
0.35nm-100nm |
Siliceous materials such as controlled pore glasses, MCM-41, SBA-15, MCM-48, and others. Allows to obtain an accurate pore size distribution even in case of type H2 sorption hysteresis |
NLDFT–Ar zeolite/silica equilibrium transition kernel at 87 K based on a cylindrical pore model |
0.35nm -100nm |
Zeolites with cylindrical pore channels such as ZSM5, Mordenite, and mesoporous siliceous materials e.g., MCM-41, SBA-15, MCM-48, some porous glasses (e.g. CPG) and silica gels which show type H1 sorption hysteresis |
NLDFT – Ar-zeolite/silica adsorption branch kernel at 87 K based on a cylindrical pore model |
0.35nm-100nm |
Zeolites with cylindrical pore channels such as ZSM5, Mordenite etc., and mesoporous siliceous materials such as MCM-41, SBA-15, MCM-48, porous glasses some silica gels etc). Allows to obtain an accurate pore size distribution even in case of H2 sorption hysteresis. |
NLDFT – Ar-zeolite/silica equilibrium transition kernel based on a spherical pore model (pore diameter < 2 nm) and cylindrical pore model (pore diameter > 2 nm) |
0.35nm-100nm |
Zeolites with cage-like structures such as Faujasite, 13X etc. |
NLDFT – Ar-zeolite/silica adsorption branch kernel at 87 K based on a spherical pore model (pore diameter < 2 nm) and cylindrical pore model (pore diameter > 2 nm) |
0.35nm-100nm |
Zeolites with cage-like structures such as Faujasite, 13X etc. |
NLDFT Ar-carbon equilibrium transition kernel at 87 K based on a cylindrical pore model
|
0.35nm - 40 nm |
Novel micro/mesoporous carbons (e.g. CMK-3), carbon nanotubes, carbon aerogels and others. |
NLDFT – Ar - carbon equilibrium transition kernel at 77 K based on a slit-pore model |
0.35 nm - 7 nm |
Activated carbons,activated carbon fibers, novel micro/mesoporous carbons of type CMK-1, and others. |
NLDFT – Ar - carbon equilibrium transition kernel at 87 K based on a slit-pore model |
0.35nm - 35 nm |
Activated carbons, activated carbon fibers, novel micro/mesoporous carbons of type CMK-1, and others |
NLDFT - CO2 - carbon equilibrium transition kernel at 273 K based on a slit-pore model |
0.35nm-1.5 nm |
Utramicroporous activated carbons, activated carbon fibers |
GCMC-CO2 -carbon equilibrium transition kernel at 273 K based on a slit-pore model |
0.35nm-1.5 nm |
Utramicroporous activated carbons, activated carbon fibers |
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© Quantachrome Instruments, 2006-2008. All Rights Reserved. |
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