Modelos DFT - Micromeritics

Modelos DFT / NLDFT disponibles actualmente

Micromeritics se enorgullece de iniciar el lanzamiento de una nueva serie de modelos NLDFT para la caracterización de carbones porosos. Estos nuevos modelos se basan en los destacados trabajos de Jacek Jagiello y James Olivier y emplean técnicas NLDFT para la geometría finita bidimensional de los poros con el fin de calcular la distribución del tamaño de los poros de los materiales a partir de isotermas de adsorción. Esta nueva técnica se publicó por primera vez en el Journal of Physical Chemistry para el nitrógeno sobre carbono.

Modelos DFT/NLDFT

Número de modelo DFT	Descripción del modelo DFT
mod001.df2	Ar@87-Carbono, Poros hendidos, DFT original
mod000.df2	N2@77-Carbono, Poros hendidos, DFT original
mod003.df2	N2 - Funcional de densidad modificado
mod010.df2	N2@77-Oxido Cyl Poros, Potencial Fuerte
mod011.df2	CO2 @ 273 sobre carbono, poros hendidos
mod012.df2	AR - Funcional de densidad modificada
mod013.df2	N2@77-Poros cilíndricos de óxido,Tarazona
mod014.df2	N2@77 Poros cilíndricos en arcilla pilareada, NLDFT
mod015.df2	Ar@87 en poros cilíndricos de óxido, NLDFT
mod023.df2	Ar@77 en poros de hendidura de carbono mediante NLDFT
mod024.df2	N2@87 en poros de hendidura de carbono mediante NLDFT
mod102.df2	Ar@77 en poros de Zeolita Cyl, NLDFT
mod200.df3	N2 @ 77 en poros de hendidura de carbono mediante NLDFT
mod201.df2	N2@77-Carb poros finitos, As=4, 2D-NLDFT
mod202.df2	N2@77-Carb poros finitos, As=6, 2D-NLDFT
mod203.df2	Ar@87 en poros de hendidura de carbono mediante NLDFT
mod204.df2	Ar@87-Carb poros finitos, As=4, 2D-NLDFT
mod205.df2	Ar@87-Carb poros finitos, As=6, 2D-NLDFT
mod206.df2	N2@77-Carb Poros finitos, As12, 2D-NLDFT
mod207.df2	Ar@87-Carb poros finitos,As=12, 2D-NLDFT
mod225.df2	N2@77-Carb Cyl Pores, SWNT, NLDFT
mod226.df2	N2@77-Carb Cyl Pores, MWNT, NLDFT
mod227.df2	Ar@87-Carb Cyl Pores, SWNT, NLDFT
mod228.df2	Ar@87-Carb Cyl Pores, MWNT, NLDFT
mod229.df2	Ar@77-Zeolitas, Forma H, NLDFT
mod230.df2	Ar@77-Zeolitas, Me-Form, NLDFT
mod241.df2	GCMC CO2 Hendidura de carbono
mod250.df2	CO2@273-Poros de ranura de carbono, 10 atm,NLDFT
mod251.df2	Ar@87-Zeolitas, Forma H, NLDFT
mod252.df2	Ar@87-Zeolitas, Me-Form, NLDFT
mod255.df2	HS-2D-NLDFT, Carbono, N2, 77
mod400.df3	CO2@273-Carbono, NLDFT
mod410.df2	HS-2D-NLDFT, Carbono, O2, 77
mod420.df2	HS-2D-NLDFT, Carbono, Ar, 87
mod425.df2	HS-2D-NLDFT, Carbono, CO2, 273
mod430.df2	HS-2D-NLDFT, Carbono, H2, 77
mod440.df2	HS-2D-NLDFT, Carb Cyl Pores (ZTC) N2@77
mod450.df2	HS-2D-NLDFT, Carb Cyl Mesopores, N2@77
mod600.df2	MOF1-Ar Mesoporos cilíndricos, 2D-NLDFT
mod610.df2	HS-2D-NLDFT, óxido cilíndrico, Ar, 87
mod300.df2	NLDFT, Zeolitas Ultramicroporosas, O2, 77
mod300.df3	NLDFT, Zeolitas Ultramicroporosas, O2, 77
mod300.df3	NLDFT, Zeolitas Ultramicroporosas, O2, 77
mod310.df2	NLDFT, Zeolitas ultramicroporosas, H2, 77
mod310.df3	NLDFT, Zeolitas ultramicroporosas, H2, 77

Referencias de modelos

P.Tarazona.Funcional de densidad de energía libre para esferas duras.Phys. Rev. A, 31(4):2672-2679, abr 1985.
P.Tarazona, U. Marini Bettolo Marconi, y 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.
Christian Lastoskie, Keith E. Gubbins, y Nicholas Quirke.Pore size distribution analysis of microporous carbons: a density functional theory approach.TheJournal of Physical Chemistry, 97(18):4786-4796, mayo de 1993.
P.Tarazona.Una teoría funcional de la densidad de la fusión. Molecular Physics: An International Journal at the Interface Between Chemistry and Physics, 52(1):81-96, 1984.
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.
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, octubre de 1998.
M.W. Maddox, J. P. Olivier, y K. E. Gubbins.Characterization of mcm-41 using molecular simulation: Heterogeneity effects.Langmuir, 13(6):1737-1745, Mar 1997.
M.Jaroniec, M. Kruk, J.P. Olivier y S. Koch.A new method for the accurate pore size analysis of mcm -41 and other silica based mesoporous materials.EnUnger K.K., Kreysa G., y J. P. Baselt, editores, Proceedings of the Fifth International Symposium on the Characterization of Porous Solids, COPS-V, volumen 128 de Studies in Surface Science and Catalysis, página 71. Elsevier, 2000. Elsevier, 2000.
James P. Olivier y 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, mayo de 2001.
M.L. Occelli, J. P. Olivier, J. A. Perdigon-Melon, y 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.
Mario L. Occelli, James P. Olivier, Alice Petre y 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, abr 2003.
M.L. Occelli, J. P. Olivier, A. Auroux, M. Kalwei y 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.
Jacek Jagiello y 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.
J. 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.
J. Jagiello, J. Kenvin, J. Olivier, A. Lupini, C. Contescu, Using a new finite slit pore model for NLDFT analysis of carbon pore structure, Adsorption Science & Technology 29 (2011) 769-780.
J. Jagiello, J.P. Olivier, Carbon slit pore model incorporating surface energetical heterogeneity and geometrical corrugation, Adsorption 19 (2013) 777-783.
J. Jagiello, J. Kenvin, Consistencia de las características de los nanoporos de carbono derivadas de la adsorción de gases simples y modelos 2D-NLDFT. Ventajas del uso de isotermas de adsorción de oxígeno (O2) a 77 K, Journal of Colloid and Interface Science 542 (2019) 151-158.
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.
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, Carbon 160 (2020) 164-175.
J. Jagiello, J. Kenvin, A. Celzard, V. Fierro, Enhanced resolution of ultra micropore size determination of biochars and activated carbons by dual gas analysis using N2 and CO2 with 2D-NLDFT adsorption models, Carbono 144 (2019) 206-215.
J. Jagiello, T. Kyotani, H. Nishihara, Development of a simple NLDFT model for the analysis of adsorption isotherms on zeolite templated carbon (ZTC), Carbon 169 (2020) 205-213.
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, Ch. Asiri, J.F. Stoddart, O.K. Farha, Hierarchically Engineered Mesoporous Metal-Organic Frameworks toward Cell-free Immobilized Enzyme Systems, Chem (2018) 4, 1022-1034.
J. Jagiello, M. Jaroniec, Modelos de adsorción 2D-NLDFT para óxidos porosos con poros cilíndricos corrugados, Journal of Colloid and Interface Science 532 (2018) 588-597.

Modelos DFT / NLDFT disponibles actualmente

Modelos DFT/NLDFT

Referencias de modelos

Parte de Malvern Panalytical

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