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DFT/NLDFT-Modelle herunterladen

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Model References

Modellreferenzen

dft-modellreferenzen.

[1] P. Tarazona。 硬球的自由能密度函数。 理论物理。启一个, 31(4):2672–2679, Apr. 1985.

[2] P. Tarazona, U. Marini bettolo.Marconi und R. Evans. Phase equilibria of fluid interfaces and confined fluids – non-local versus local density功能。 Molecular Physics: An International Journal at the Interface Between Chemistry and Physics，60（3）：573-595,1987。

[3.] Christian Lastoskie, Keith E.Gubbinsund Nicholas Quirke. 微孔碳的孔径分布分析：密度函数理论方法。 物理化学杂志，97（18）：1993年，MAI。

[4.] P. Tarazona。 密度熔化的功能理论。Molecular Physics: An International Journal at the Interface Between Chemistry and Physics，52（1）：81-96,1984。

[5.]杰姆。奥利维尔。 Modeling physical adsorption on porous and nonporous solids using density functionaltheory.杂志多孔材料，2（1）：9-17，Juli 1995。

[6.]杰姆。奥利维尔。从吸附数据改善用于计算活性炭微孔体积尺寸分布的模型。 Carbon，36（10）：1998年Oktoberbober。

[7.] M. W. Maddox, J. P. Olivier und K. E.Gubbins。 Characterization of mcm-41 using molecular simulation: Heterogeneityeffects.Langmuir, 13(6):1737–1745, Mär, 1997.

[8.] M.jaroniec，M.kruk，J.P. Olivier und S.Koch。 MCM -41和其他二氧化硅介孔材料精确孔径分析的一种新方法。 In Unger K.K.,KreysaG. und J. P.Baselt，hrsg。， Proceedings of the Fifth International Symposium on the Characterization of Porous Solids, COPS-V，ausgabe 128 der 表面科学与催化研究，seite71。elsevier，2000。

[9.] Jamesp。Olivier und Mariol。Occelli。 Surface area and microporosity of a pillared interlayered clay (pilc) from a hybrid density functional theory (dft） 方法。 物理化学杂志B, 105(22):5358–5358, Mai 2001.

[10.] M. L.Occelli, J. P. Olivier, J. A.Perdigon-melon und A. Auroux。 Surface area, pore volume distribution, and acidity in mesoporous expanded clay catalysts from hybrid density functional theory (dft) and adsorptionmicrocalorimetry方法。Langmuir, 18(25):9816–9823, Nov 2002.

[11] Mario L.Occelli，jamesp。奥利维尔，爱丽丝宠物und AlineAuroux。 Determination of pore size distribution, surface area, and acidity in fluid cracking catalysts (FCCS.）来自非局部密度的吸附和来自的函数理论模型microcalorimetry方法。物理化学杂志B，107（17）：4128-4136，2003年4月。

[12.] M. L.Occelli, J. P. Olivier, A. Auroux, M. Kalweiund H. Eckert. 煅烧的碱性和孔隙度hydrotalcite- 来自氮的型材料波罗斯莫特里and adsorptionmicrocalorimetry方法。Chem.istry材料, 15(22):4231–4238, Okt. 2003.

[13] Jacek Jagiello和Jamesp。Olivier。A simple two-dimensional NLDFT model of gas adsorption in finite carbon pores. Application to pore structure analysis。 物理化学杂志C, 113(45):19382–19385, Okt. 2009.

[14] J. Jagiello和J.P.P. Olivier，2D-NLDFT Adsorption Models for Carbon Slit-Shaped Pores with SurfaceEnergetical异质性和几何波纹。碳（2013）55,70-80。

[15] J. Jagiello, J. Kenvin, J. Olivier, A. Lupini, C. Contescu,Using a new finite slit pore model for NLDFT analysis of carbon pore structure，吸附科技29（​​2011）769-780。

[16] J. Jagiello, J.P. Olivier,Carbon slit pore model incorporating surface energetical heterogeneity and geometrical corrugation, Adsorption 19 (2013) 777-783

[17.]J. Jagiello, J. Kenvin,Consistency of Carbon Nanopore Characteristics Derived from Adsorption of Simple Gases and 2D-NLDFT Models. Advantages of Using Adsorption Isotherms of Oxygen (O2) at 77 K, Journal of Colloid and Interface Science 542 (2019) 151-158.

[18.] J. Jagiello, C. Ania, J.B. Parra, C. Cook,Dual gas analysis of microporous carbons using 2D-NLDFT heterogeneous surface model and combined adsorption data of N2 and CO2, Carbon 91 (2015) 330-337.

[19] J. Jagiello, J. Kenvin, C.O. Ania, J.B. Parra, A. Celzard, V. Fierro,Exploiting the adsorption of simple gases O2 and H2 with minimal quadrupole moments for the dual gas characterization of nanoporous carbons using 2D-NLDFT models，碳160（2020）164-175。

[20] J. Jagiello，J. Kenvin，A.Celzard，V.Fierro，通过使用N2和CO2与2D-NLDFT吸附模型，通过双气体分析增强超微微孔尺寸测定的超微孔和活性碳的分辨率，碳144（2019）206-215。

[21] J. Jagiello, T. Kyotani, H. Nishihara,Development of a simple NLDFT model for the analysis of adsorption isotherms on zeolite templated carbon (ZTC)，碳169（2020）205-213。

[22.]P. Li, Q. Chen, T.C. Wang, N.A.vermeulen.，B.L.Mehdi，A。Dohnalkova，N.D.Browning，D. Shen，R. Anderson，D.A.Gómez-Gualdrón, F.M. Cetin, J. Jagiello, A.M.Asiri, J.F.stoddart., O.K.Farha,Hierarchically Engineered Mesoporous Metal-Organic Frameworks toward Cell-free Immobilized Enzyme Systems,Chem.(2018) 4, 1022-1034.

[23.]J. Jagiello，M. Jaroniec，波纹圆柱孔的多孔氧化物的2D-NLDFT吸附模型, Journal of Colloid and Interface Science 532 (2018) 588-597.