Density Functional Theory Model of Adsorption on Amorphous and Microporous Silica Materials

Langmuir ◽  
2006 ◽  
Vol 22 (26) ◽  
pp. 11171-11179 ◽  
Author(s):  
Peter I. Ravikovitch ◽  
Alexander V. Neimark
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theory Model ◽  
Functional Theory ◽  
Microporous Silica ◽  
Silica Materials

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.

Toward an Accurate and Efficient Theory of Physisorption. I. Development of an Augmented Density-Functional Theory Model

2008 ◽  
Vol 112 (40) ◽  
pp. 9993-10005 ◽  
Author(s):  
Garold Murdachaew ◽  
Stefano de Gironcoli ◽  
Giacinto Scoles
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theory Model ◽  
Functional Theory

Methane adsorption on single-walled carbon nanotube: a density functional theory model

2002 ◽  
Vol 352 (5-6) ◽  
pp. 334-341 ◽  
Author(s):  
H. Tanaka ◽  
M. El-Merraoui ◽  
W.A. Steele ◽  
K. Kaneko
Keyword(s):  
Density Functional Theory ◽  
Carbon Nanotube ◽  
Density Functional ◽  
Theory Model ◽  
Methane Adsorption ◽  
Functional Theory ◽  
Single Walled Carbon Nanotube ◽  
Single Walled Carbon

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.

scholarly journals Density functional theory model of amorphous zinc oxide (a-ZnO) and a-X0.375Z0.625O (X= Al, Ga and In)

2017 ◽  
Vol 455 ◽  
pp. 98-101 ◽  
Author(s):  
Anup Pandey ◽  
Heath Scherich ◽  
D.A. Drabold
Keyword(s):  
Density Functional Theory ◽  
Zinc Oxide ◽  
Density Functional ◽  
Theory Model ◽  
Functional Theory

scholarly journals Ligand field density functional theory for the prediction of future domestic lighting

2014 ◽  
Vol 16 (28) ◽  
pp. 14625-14634 ◽  
Author(s):  
Harry Ramanantoanina ◽  
Werner Urland ◽  
Amador García-Fuente ◽  
Fanica Cimpoesu ◽  
Claude Daul
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Open Shell ◽  
Theory Model ◽  
Ligand Field ◽  
Functional Theory ◽  
Field Density

A ligand field density functional theory model for two-open-shell f and d electrons.

The Interaction of Protonated Diglycine with Ammonia:  A Density Functional Theory Model Study

2000 ◽  
Vol 104 (30) ◽  
pp. 7061-7067 ◽  
Author(s):  
Chuanbao Zhu ◽  
Bülent Balta ◽  
Viktorya Aviyente ◽  
Chava Lifshitz
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theory Model ◽  
Functional Theory ◽  
Model Study

scholarly journals A classical density functional theory model for fragility in the hard-sphere limit

2020 ◽  
Vol 2020 (7) ◽  
Author(s):  
Arijit Mondal ◽  
Shankar P Das
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Amorphous State ◽  
Configurational Entropy ◽  
Theory Model ◽  
Average Density ◽  
Lattice Points ◽  
Functional Theory ◽  
Random Lattice ◽  
Gaussian Density

Abstract We study, using the classical density functional theory (DFT), the fragility and short-time elastic constants of a soft-sphere liquid. For the amorphous state, the order parameter is the inhomogeneous density function $\rho({\bf r})$ which is described in terms of Gaussian density profiles centered on a set random lattice points $\{{\bf R}_i\}$. The latter is characterized in terms of the Bernel pair function $g_\mathrm{B}(r)$. Based on the Adam–Gibbs-type relation between the $\alpha$ relaxation time $\tau_\alpha$ and the configurational entropy $\mathcal{S}_{\rm c}$, a thermodynamic fragility $m_\mathrm{T}$ for the liquid is defined. The concentration or average density of the liquid is treated as the control parameter here instead of temperature. The configurational entropy of the liquid is calculated using the DFT model. Variations in the short-range structure of the amorphous state are made with different choices for the value of $g_\mathrm{B}(r)$ at short distances, and its implications on the correlation between fragility $m_\mathrm{T}$ and the softness index $n$ are studied. The dependence of Poisson’s ratio $\nu$ on the softness index $n$ of the interaction potential is also obtained from the density dependence of the metastable state free energy. The correlation between $m_\mathrm{T}$ and $\nu$ follows.

Sign in / Sign up

Export Citation Format

Share Document