NLDFT Model Reference

DFT Model References

The Reference list below is associated with reference notations in theNLDFT模型表.

TheDFT参考书目list is composed of these and other papers in which DFT is employed to extract information from the adsorption isotherm.

参考（来自NLDFT模型表）

[1] Jacek Jagiello和James P. 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, Oct 2009.

[2] P. Tarazona.硬球的自由能密度功能.理论物理。启一个，31（4）：2672–2679，1985年4月。

[3] P. Tarazona, U. Marini Bettolo Marconi, and R. Evans.Phase equilibria of fluid interfaces and confined fluids – non-local versus local density functionals.分子物理学：化学与物理之间界面的国际期刊，60（3）：573–595，1987。

[4] Christian Lastoskie, Keith E. Gubbins, and Nicholas Quirke.微孔碳的孔径分布分析：密度功能理论方法.物理化学杂志，97（18）：4786–4796，1993年5月。

[5] P. Tarazona.熔化的密度功能理论。分子物理学：化学与物理之间界面的国际期刊，52（1）：81–96，1984。

[6] James P. Olivier.Modeling physical adsorption on porous and nonporous solids using density functional theory.多孔材料杂志, 2(1):9–17, July 1995.

[7] James P. Olivier. Improving the models used for calculating the size distribution of micropore volume of activated carbons from adsorption data.Carbon，36（10）：1469–1472，1998年10月。

[8] M. W. Maddox，J。P。Olivier和K. E. Gubbins。Characterization of mcm-41 using molecular simulation: Heterogeneity effects.Langmuir，13（6）：1737–1745，1997年3月。

[9] M. Jaroniec，M。Kruk，J.P。Olivier和S. Koch。一种新方法，用于对MCM -41和其他基于二氧化硅的介孔材料进行准确的孔径分析。在Unger K.K.，Kreysa G.和J. P. Baselt，编辑中Proceedings of the Fifth International Symposium on the Characterization of Porous Solids, COPS-V, volume 128 of表面科学和催化研究, page 71. Elsevier, 2000.

[10] James P. Olivier和Mario L. Occelli。来自杂化密度功能理论（DFT）方法的柱状层粘土（PILC）的表面积和微孔度。物理化学杂志B, 105(22):5358–5358, May 2001.

[11]M. L. Occelli, J. P. Olivier, J. A. Perdigon-Melon, and A. Auroux.Surface area, pore volume distribution, and acidity in mesoporous expanded clay catalysts from hybrid density functional theory (dft) and adsorption microcalorimetry methods.Langmuir, 18(25):9816–9823, Nov 2002.

[12]Mario L. Occelli, James P. Olivier, Alice Petre, and Aline Auroux.Determination of pore size distribution, surface area, and acidity in fluid cracking catalysts (fccs) from nonlocal density functional theoretical models of adsorption and from microcalorimetry methods.物理化学杂志B, 107(17):4128–4136, Apr 2003.

[13] m。L. Occelli，J。P。Olivier，A。Auroux，M。Kalwei和H. Eckert。Basicity and porosity of a calcined hydrotalcite-type material from nitrogen porosimetry and adsorption microcalorimetry methods.Chemistry of Materials，15（22）：4231–4238，2003年10月。

By model #

[255]

80. Jagiello和J. P. Olivier，2D-NLDFT吸附模型，用于具有表面能量异质性和几何瓦楞纸的碳裂形孔。Carbon（2013）55，70-80。

[410，420]

158. Jagiello，J。Kenvin，碳纳米孔特性的一致性，这些特性来自简单气体和2D-NLDFT模型的吸附。在77K上使用氧气（O2）的吸附等温线，胶体和界面科学杂志542（2019）151-158。

[600]

1034. 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.

[610]

597. Jagiello, M. Jaroniec, 2D-NLDFT Adsorption Models for Porous Oxides with Corrugated Cylindrical Pores, Journal of Colloid and Interface Science 532 (2018) 588-597.