Référence des modèles NLDFT

Références des modèles DFT

La liste de références ci-dessous est associée à des notations de référence dans le tableau de modèles NLDFT.

La liste bibliographique DFT est composée de ces articles et d’autres dans lesquels la DFT est employée pour extraire des informations de l’isotherme d’adsorption.

Références (à partir du tableau de modèles NLDFT)

[1]  Jacek Jagiello and James P. Olivier. A simple two-dimensional NLDFT model of gas adsorption in finite carbon pores. Application to pore structure analysis. The Journal of Physical Chemistry C, 113(45):19382–19385, Oct 2009.

[2]  P. Tarazona. Free-energy density functional for hard spheres. Phys. Rev. A, 31(4):2672–2679, Apr 1985.

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

[4]  Christian Lastoskie, Keith E. Gubbins, and Nicholas Quirke. Pore size distribution analysis of microporous carbons: a density functional theory approach. The Journal of Physical Chemistry, 97(18):4786–4796, May 1993.

[5]  P. Tarazona. A density functional theory of melting.Molecular Physics: An International Journal at the Interface Between Chemistry and Physics, 52(1):81–96, 1984.

[6]  James P. Olivier. Modeling physical adsorption on porous and nonporous solids using density functional theory.Journal of Porous Materials, 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, October 1998.

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

[9]  M. Jaroniec, M. Kruk, J.P. Olivier, and S. Koch. A new method for the accurate pore size analysis of mcm -41 and other silica based mesoporous materials. In Unger K.K., Kreysa G., and J. P. Baselt, editors, Proceedings of the Fifth International Symposium on the Characterization of Porous Solids, COPS-V, volume 128 of Studies in Surface Science and Catalysis, page 71. Elsevier, 2000.

[10]James P. Olivier and Mario L. Occelli. Surface area and microporosity of a pillared interlayered clay (pilc) from a hybrid density functional theory (dft) method. The Journal of Physical Chemistry 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.The Journal of Physical Chemistry B, 107(17):4128–4136, Apr 2003.

[13]M. L. Occelli, J. P. Olivier, A. Auroux, M. Kalwei, and 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, Oct 2003.

By model #

 [255]

80. Jagiello and J. P. Olivier, 2D-NLDFT Adsorption Models for Carbon Slit-Shaped Pores with Surface Energetical Heterogeneity and Geometrical Corrugation. Carbon (2013) 55, 70-80.

 

[410, 420]

158. 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.

 

[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.