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DFT.MODELS LIBRARY OF DFT AND GCMC METHODS IN QUANTACHROME'S DATA REDUCTION SOFTWARE

DFT / GCMC内核文件

应用孔径范围[nm]

例子
1 NLDFT– N2- 基于A的77K碳平衡过渡核缝隙模型。
0.35 - 40nm.
Activated carbons, activated carbon fibers, novel micro/mesoporous carbons of type CMK-1 etc.
2 NLDFT- N.2-carbon equilibrium transition kernel at 77K based on a cylindrical pore model.
0.35 - 40nm.
Novel micro/mesoporous carbons(e.g. CMK-3, carbon nanotubes, carbon aerogels) etc.
3. NLDFT– N2- 基于A的77K碳平衡过渡核裂缝模型for pore widths < 2nm, and a cylindrical model for pore widths > 2nm
0.35 - 40nm.
Novel micro/mesoporous carbons (some CMK’s), certain activated carbons.
4. NLDFT– N2- 基于A的77K在77K的二氧化硅平衡过渡核圆柱形孔模型
0.35 - 100nm.
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.
5. NLDFT-N2-Silica吸附分支内核在77K的基础上圆柱形孔模型for pores of diameter <5nm,and spherical pores直径> 5nm。
0.35 - 40nm.
新型硅质材料,具有定理孔隙结构,SBA-16二氧化硅,某种类型的多孔玻璃和某种类型的硅胶。
6. NLDFT– N2-silica adsorption branch kernel at 77K based on a圆柱形孔模型。
0.35 - 100nm.
硅质材料如控孔玻璃,MCM-41,SBA-15,MCM-48等。即使在H 2型吸附滞后的情况下,也能产生精确的孔径分布。
7. NLDFT- 基于A的87K沸石/二氧化硅平衡过渡核圆柱形孔模型。
0.35 - 100nm.
具有圆柱形孔径的沸石,如ZSM5,丝硝和介孔的硅质材料,例如,MCM-41,SBA-15,MCM-48,一些多孔玻璃(例如,CPG)和硅胶,其显示H1吸附滞后。
8. NLDFT- 基于87K的Ar-沸石/二氧化硅吸附分支内核圆柱形毛孔模型。
0.35 - 100nm.
Zeolites with cylindrical pore channels such as ZSM5, mordenite etc., mesoporous siliceous materials such as MCM-41, SBA-15, MCM-48, porous glasses and some silica gels etc. Produces an accurate pore size distribution even in cases of H2 sorption hysteresis.
9. NLDFT- 基于a的87K时,Ar-沸石/二氧化硅平衡过渡核。spherical pore model(孔径<2nm)和cYlindrical孔模型(孔径> 2nm)。
0.35 - 100nm.
具有笼状结构的沸石,如FAUJASITE,13x和中孔二氧化硅材料(例如,MCM-41,SBA-15,多孔玻璃和一些显示H1吸附滞后的硅胶)。
10. NLDFT- 基于87K的Ar-沸石/二氧化硅吸附分支内核aspherical pore model(pore diameter < 2 nm) and圆柱形孔模型(孔径> 2nm)。
0.35 - 100nm.
具有笼状结构的沸石,如Faujasite,13x和中孔二氧化硅材料(例如,MCM-41,SBA-15,受控孔眼镜等)。即使在H 2吸附滞后的情况下,也产生精确的孔径分布。
11. NLDFT-Ar-carbon equilibrium transition kernel at 87K based on a圆柱形孔模型
0.35 - 40nm.
Novel micro/mesoporous carbons (e.g., CMK-3), carbon nanotubes, carbon aerogels and others.
12. NLDFT- 基于A的77K碳平衡过渡核缝隙模型。
0.35 - 7nm.
激活碳、活性碳纤维、小说icro/mesoporous carbons of type CMK-1 and others.
13. NLDFT - AR - 基于A的87K碳平衡过渡核裂缝模型
0.35 - 40nm.
Activated carbons, activated carbon fibers, novel micro/mesoporous carbons of type CMK-1 and others.
14. NLDFT- CO.2-carbon equilibrium transition kernel at 273K based on a slit-pore model.
0.35 - 1.5nm
超微微孔活性炭,活性炭纤维。
15. GCMC-co2- 基于a的273k达平衡过渡核。裂缝模型
0.35 - 1.5nm
超微微孔活性炭,活性炭纤维。
16. QSDFT.-N2-carbon equilibrium transition kernel at 77K based on a裂缝模型
0.35 - 40nm.
具有异质表面化学的无序的微/介孔碳(例如,活性炭,活性炭纤维)。
17. QSDFT.-Ar-carbon equilibrium transition kernel at 87K based on a裂缝模型
0.35 - 40nm.
具有异质表面化学的无序的微/介孔碳(例如,活性炭,活性炭纤维)。
18. QSDFT.-Ar-carbon equilibrium transition kernel at 87K based on a圆柱形孔模型
0.35 - 40nm.
新型无序的微/介孔碳,具有异质表面化学(例如,掺杂的碳纳米管,碳气凝胶等)。
19. QSDFT.-Ar-carbon adsorption branch kernel at 87K based on a圆柱形孔模型
0.35 - 40nm.
新型无序的微/介孔碳,具有异质表面化学(例如,掺杂的碳纳米管,碳气凝胶等)。允许在孔网络效应之类的情况下允许获得精确的孔径分布,例如影响解吸分支的孔隙阻塞和空化(即具有型H2,H3,H4滞后)的空化。
20. QSDFT.- 碳吸附分支内核87K基于a圆柱形孔模型(孔径<5nm)和spherical pore model(孔径> 5 nm)。
0.35 - 40nm.
模板化(例如,柔软和硬模板这样的介孔分子筛),具有物理和/或化学异质表面(例如,一些CMK)的微/介孔碳。化学和物理活性炭,具有等级孔结构。即使在孔网络效应,例如影响解吸分支的孔隙障碍和空化的情况下,也可以产生精确的孔径分布(即,具有型H2,H3,H4滞后的材料)。
21. QSDFT.- N.2-carbon equilibrium transition kernel at 77 K based on a圆柱形孔模型
0.5 - 50nm
Templated (soft and hard templates such as zeolites, or mesoporous molecular sieves), micro/mesoporous carbons with heterogeneous surfaces. Micro/mesoporous activated carbons. Applicable to materials which exhibit reversible pore condensation and type H1 hysteresis.
22. QSDFT.- N.2-carbon adsorption branch kernel at 77 K based on a圆柱形孔模型
0.5 - 50nm
Templated (e.g., soft and hard templates such as zeolites, or mesoporous molecular sieves) micro/mesoporous carbons with heterogeneous surfaces. Activated carbons with hierarchical pore structure. Allows obtaining an accurate pore size distribution even in case of pore network effects such as pore blocking and cavitation which affect the desorption branch (i.e. materials with type H2 , H3, H4 hysteresis).
23. QSDFT.- N.2-carbon equilibrium transition kernel at 77 K based on a slit-pore model (pore diameter < 2 nm) and acylindrical pore diameter(孔径> 2nm)。
0.4 - 50nm.
模板化(例如,柔软和硬模板这样的介孔分子筛)具有异质表面的微/介孔碳(例如,一些CMK)。微/中孔激活碳。适用于表现出可逆孔隙冷凝和型H1滞后的材料。
24. QSDFT.- N.2- 基于狭缝孔模型(孔径<2nm)和碳吸附枝内核以77 k圆柱形孔模型(孔径> 2nm)。
0.4 - 50nm.
Templated (e.g. soft and hard templates such a mesoporous molecular sieves) micro/mesoporous carbons with heterogeneous surface (e.g., some CMKs). Chemically and physically activated carbons, with hierarchical pore structure. Produces accurate pore size distribution even in case of pore network effects such as pore blocking and cavitation which affect the desorption branch (i.e. materials with type H2, H3, H4 hysteresis).
25. QSDFT.- N.2- 基于圆柱形孔模型(孔径<5nm)和球形孔模型(孔径> 5nm),碳吸附枝内核处于77 k处。
0.5 - 50nm
Hierarchically structured micro/mesoporous carbons with heterogeneous surfaces and cage-like/spherical mesopore structure (i.e. carbon synthesized by using nanoparticles, colloidal crystals etc. as templates). Produces an accurate pore size distribution even in case of pore network effects such as pore blocking and cavitation which affect the desorption branch (i.e. materials with type H2 or H3 hysteresis).
26. QSDFT.- N.2-adsorption branch kernel at 77 K based on a slit-pore model (pore diameter < 2 nm) and a cylindrical pore model (pore diameter 2-5 nm) and a spherical pore model (pore diameter > 5 nm).
0.4 - 50nm.
微/介孔碳与异质表面化学和笼状/球形中孔结构,如分层有序的碳(即通过使用纳米颗粒,胶体晶体等作为模板合成的碳)。允许甚至在孔网络效应(例如影响解吸分支的孔隙堵塞和空化)的情况下,获得精确的孔径分布(即,具有H2或H3型滞后的材料)。
NLDFT = non local density functional theory,
QSDFT.= quenched solid density functional theory,
GCMC= grand canonical Monte Carlo