Pore size heterogeneity and the carbon slit pore: a density functional theory model

Langmuir ◽  
1993 ◽  
Vol 9 (10) ◽  
pp. 2693-2702 ◽  
Author(s):  
Christian Lastoskie ◽  
Keith E. Gubbins ◽  
Nicholas Quirke
Keyword(s):  
Density Functional Theory ◽  
Pore Size ◽  
Density Functional ◽  
Theory Model ◽  
Functional Theory ◽  
Slit Pore ◽  
Size Heterogeneity

Reciprocal Polarizable Embedding with a Transferable H2O Potential Function II: Application to (H2O)n Clusters & Liquid Water

2019 ◽  
Author(s):  
Asmus Ougaard Dohn ◽  
Elvar Jónsson ◽  
Hannes Jonsson
Keyword(s):  
Density Functional Theory ◽  
Liquid Water ◽  
Density Functional ◽  
Water Clusters ◽  
Theory Model ◽  
Coupling Scheme ◽  
Functional Theory ◽  
Total Polarization ◽  
Electrostatic Embedding ◽  
Polarizable Embedding

The manuscript analyzes the accuracy of our recently developed reciprocal polarizable embedding scheme, where a density functional theory model of the QM region is coupled to a dipole- and quadrupole polarizable water potential of the MM region. We present calculations of water clusters and liquid water where we analyze the energy, atomic forces and total polarization to demonstrate that artifacts in energy and polarization introduced by the QM/MM coupling are small and well-behaved. Furthermore, our methodology improves the consistency of the structure of optimized water hexamer geometries when compared to results obtained with models that neglect polarization. Additionally, the manuscript provides evidence that our coupling scheme eliminates artifacts in the structure of liquid water obtained with simpler electrostatic embedding models.

Density functional theory of simple polymers in a slit pore. III. Surface tension

2000 ◽  
Vol 113 (5) ◽  
pp. 2021-2024 ◽  
Author(s):  
Justin B. Hooper ◽  
John D. McCoy ◽  
John G. Curro ◽  
Frank van Swol
Keyword(s):  
Density Functional Theory ◽  
Surface Tension ◽  
Density Functional ◽  
Functional Theory ◽  
Slit Pore

Pore Size Analysis of Activated Carbons from Argon and Nitrogen Porosimetry Using Density Functional Theory

Langmuir ◽  
2000 ◽  
Vol 16 (11) ◽  
pp. 5041-5050 ◽  
Author(s):  
Robert J. Dombrowski ◽  
Daniel R. Hyduke ◽  
Christian M. Lastoskie
Keyword(s):  
Density Functional Theory ◽  
Pore Size ◽  
Density Functional ◽  
Activated Carbons ◽  
Size Analysis ◽  
Functional Theory ◽  
Pore Size Analysis

scholarly journals Graphene Oxide: Study of Pore Size Distribution and Surface Chemistry Using Immersion Calorimetry

Nanomaterials ◽  
2020 ◽  
Vol 10 (8) ◽  
pp. 1492
Author(s):  
Carlos A. Guerrero-Fajardo ◽  
Liliana Giraldo ◽  
Juan Carlos Moreno-Piraján
Keyword(s):  
Density Functional Theory ◽  
Graphene Oxide ◽  
Pore Size Distribution ◽  
Pore Size ◽  
Size Distribution ◽  
Density Functional ◽  
Local Density ◽  
Donor Number ◽  
Immersion Enthalpy ◽  
Functional Theory

In this work, the textural parameters of graphene oxide (GO) and graphite (Gr) samples were determined. The non-local density functional theory (NLDFT) and quenched solid density functional theory (QSDFT) kernels were used to evaluate the pore size distribution (PSD) by modeling the pores as slit, cylinder and slit-cylinder. The PSD results were compared with the immersion enthalpies obtained using molecules with different kinetic diameter (between 0.272 nm and 1.50 nm). Determination of immersion enthalpy showed to track PSD for GO and graphite (Gr), which was used as a comparison solid. Additionally, the functional groups of Gr and GO were determined by the Boehm method. Donor number (DN) Gutmann was used as criteria to establish the relationship between the immersion enthalpy and the parameter of the probe molecules. It was found that according to the Gutmann DN the immersion enthalpy presented different values that were a function of the chemical groups of the materials. Finally, the experimental and modeling results were critically discussed.

Sign in / Sign up

Export Citation Format

Share Document