Quantitative analysis porous structure of activated carbon with classical density functional theory
Sign Up to like & getrecommendations! Published in 2017 at "Adsorption"
DOI: 10.1007/s10450-017-9904-3
Abstract: Towards development of a more reliable theoretical procedure, we apply a modified classical density functional theory for porous analysis on solid heterogeneity. Such novel theoretical procedure has been used to analyze the pore size distribution… read more here.
Keywords: density functional; carbon; theory; analysis ... See more keywords
A novel technique to obtain analytical direct correlation functions for use in classical density functional theory
Sign Up to like & getrecommendations! Published in 2017 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2017.07.001
Abstract: Abstract The excess interaction term of classical density functional theory (cDFT) represents the effect of the neighboring atoms through the two-body direct correlation function (DCF). The DCF plays a crucial role in cDFT and the… read more here.
Keywords: technique; density functional; space; functional theory ... See more keywords
Modeling properties of the one-dimensional vapor-liquid interface: Application of classical density functional and density gradient theory
Sign Up to like & getrecommendations! Published in 2018 at "Fluid Phase Equilibria"
DOI: 10.1016/j.fluid.2017.11.032
Abstract: Abstract This study compares surface tensions as calculated from the classical density functional theory (DFT) and from density gradient theory (DGT) to experimental data. This comparison is inevitably not on equal ground, because the DFT… read more here.
Keywords: density functional; dft; theory; density ... See more keywords
Classical density functional analysis of the ionic size effects on the properties of charge regulating electric double layers
Sign Up to like & getrecommendations! Published in 2021 at "Molecular Physics"
DOI: 10.1080/00268976.2021.1937737
Abstract: The focus of the present article is on the ionic size variation effects on the properties of charged interfaces involving electrolyte solution, commonly referred to as electric double layers. The presence of a well defined… read more here.
Keywords: effects properties; electric double; double layers; ionic size ... See more keywords
Classical density-functional theory applied to the solid state.
Sign Up to like & getrecommendations! Published in 2020 at "Physical Review E"
DOI: 10.1103/physreve.102.062136
Abstract: The standard model of classical density-functional theory (cDFT) for pair potentials consists of a hard-sphere functional plus a mean-field term accounting for long ranged attraction. However, most implementations using sophisticated fundamental measure hard-sphere functionals suffer… read more here.
Keywords: solid state; functional theory; density functional; classical density ... See more keywords
Classical density functional theory, unconstrained crystallization, and polymorphic behavior.
Sign Up to like & getrecommendations! Published in 2018 at "Physical Review E"
DOI: 10.1103/physreve.98.012604
Abstract: While in principle, classical density functional theory (cDFT) should be a powerful tool for the study of crystallization, in practice this has not so far been the case. Progress has been hampered by technical problems… read more here.
Keywords: density functional; theory; crystallization; density ... See more keywords
Pattern Formation under Deep Supercooling by Classical Density Functional-Based Approach
Sign Up to like & getrecommendations! Published in 2023 at "Entropy"
DOI: 10.3390/e25050708
Abstract: Solidification patterns during nonequilibrium crystallization are among the most important microstructures in the natural and technical realms. In this work, we investigate the crystal growth in deeply supercooled liquid using the classical density functional-based approaches.… read more here.
Keywords: growth; functional based; density functional; classical density ... See more keywords