Numerical aspects of classical density functional theory for one-dimensional vapor-liquid interfaces

2017 ◽  
Vol 444 ◽  
pp. 1-12 ◽  
Author(s):  
Jonas Mairhofer ◽  
Joachim Gross
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Liquid Interfaces ◽  
Functional Theory ◽  
One Dimensional ◽  
Vapor Liquid

Pharmaceutical salts of emoxypine with dicarboxylic acids

2018 ◽  
Vol 74 (7) ◽  
pp. 797-806 ◽  
Author(s):  
Alex N. Manin ◽  
Alexander P. Voronin ◽  
Ksenia V. Drozd ◽  
Andrei V. Churakov ◽  
German L. Perlovich
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Dicarboxylic Acids ◽  
Lattice Energy ◽  
State Density ◽  
Functional Theory ◽  
One Dimensional ◽  
Fusion Enthalpy ◽  
Pharmaceutical Salts ◽  
Salt Forms

New salt forms of the antioxidant drug emoxypine (EMX, 2-ethyl-6-methylpyridin-3-ol) with pharmaceutically acceptable maleic (Mlt), malonic (Mln) and adipic (Adp) acids were obtained {emoxypinium maleate, C8H12NO+·C4H3O4 −, [EMX+Mlt], emoxypinium malonate, C8H12NO+·C3H3O4 −, [EMX+Mln], and emoxypinium adipate, C8H12NO+·C6H9O4 −, [EMX+Adp]} and their crystal structures determined. The molecular packing in the three EMX salts was studied by means of solid-state density functional theory (DFT), followed by QTAIMC (quantum theory of atoms in molecules and crystals) analysis. It was found that the major contribution to the packing energy comes from pyridine–carboxylate and hydroxy–carboxylate heterosynthons forming infinite one-dimensional ribbons, with [EMX+Adp] additionally stabilized by hydrogen-bonded C(9) chains of Adp− ions. The melting processes of the [EMX+Mlt] (1:1), [EMX+Mln] (1:1) and [EMX+Adp] (1:1) salts were studied and the fusion enthalpy was found to increase with the increase of the calculated lattice energy. The dissolution process of the EMX salts in buffer (pH 7.4) was also studied. It was found that the formation of binary crystals of EMX with dicarboxylic acids increases the EMX solubility by more than 30 times compared to its pure form.

scholarly journals On the study of the vapor-liquid interface of associating fluids with classical density functional theory

2020 ◽  
Vol 522 ◽  
pp. 112744 ◽  
Author(s):  
Edgar L. Camacho Vergara ◽  
Georgios M. Kontogeorgis ◽  
Xiaodong Liang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Liquid Interface ◽  
Associating Fluids ◽  
Functional Theory ◽  
Vapor Liquid

One-Dimensional [Ni(O2CR)2(NN)x] Polymers: Structural, Magnetic, and Density Functional Theory Studies

ChemPlusChem ◽  
2014 ◽  
Vol 79 (7) ◽  
pp. 951-961 ◽  
Author(s):  
Miguel Cortijo ◽  
Santiago Herrero ◽  
Belén Jerez ◽  
Reyes Jiménez-Aparicio ◽  
Josefina Perles ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
One Dimensional

Vapor–Liquid Coexistence Curves for Methanol and Methane Using Dispersion-Corrected Density Functional Theory

2011 ◽  
Vol 115 (40) ◽  
pp. 11688-11692 ◽  
Author(s):  
Matthew J. McGrath ◽  
I.-F. Will Kuo ◽  
Julius N. Ghogomu ◽  
Christopher J. Mundy ◽  
J. Ilja Siepmann
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Vapor Liquid
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