scholarly journals Application of reference-modified density functional theory: Temperature and pressure dependences of solvation free energy

2017 ◽  
Vol 39 (4) ◽  
pp. 202-217 ◽  
Author(s):  
Tomonari Sumi ◽  
Yutaka Maruyama ◽  
Ayori Mitsutake ◽  
Kenji Mochizuki ◽  
Kenichiro Koga
Keyword(s):  
Density Functional Theory ◽  
Free Energy ◽  
Density Functional ◽  
Solvation Free Energy ◽  
Functional Theory ◽  
Temperature And Pressure

Solvation of a sponge-like geometry

2014 ◽  
Vol 86 (2) ◽  
pp. 173-179
Author(s):  
Myfanwy E. Evans ◽  
Roland Roth
Keyword(s):  
Density Functional Theory ◽  
Free Energy ◽  
Density Functional ◽  
Solvation Free Energy ◽  
Geometric Configuration ◽  
Functional Theory ◽  
Geometric Properties ◽  
Solvent Interaction ◽  
Macroscopic Properties ◽  
Solute Solvent Interaction

Abstract Periodic entanglements of filaments and networks, which resemble sponge-like materials, are often found as self-assembled materials. The interaction between the geometry of the assembly and a solvent in its interstices can dictate the geometric configuration of the structure as well as influence macroscopic properties such as swelling and mechanics. In this paper, we show the calculation of the solvation free energy as a function of the solute–solvent interaction from hydrophilic to hydrophobic, for a candidate entanglement of filaments. We do this using the morphometric approach to solvation free energy, a method that disentangles geometric properties from thermodynamic coefficients, which we compute via density functional theory.

scholarly journals Thermodynamic Parameters of PbTe Crystals: DFT-Calculations

2015 ◽  
Vol 16 (1) ◽  
pp. 28-33
Author(s):  
D. M. Freik ◽  
B. P. Volochanska ◽  
T. O. Parashchuk
Keyword(s):  
Density Functional Theory ◽  
Free Energy ◽  
Electronic Structure ◽  
Thermodynamic Parameters ◽  
Quantum Chemical ◽  
Density Functional ◽  
Cubic Phase ◽  
Functional Theory ◽  
Temperature Dependences ◽  
Analytical Expressions

Based on the analysis of the crystal NaCl type and electronic structure of cubic phase CdS crystals the cluster models have been built for calculation of the geometric and thermodynamic parameters. According to density functional theory (DFT) and using the hybrid valence base set B3LYP the temperature dependence of the energy ΔE and the enthalpy ΔH of formation, Gibbs free energy ΔG, entropy ΔS, specific heat at constant volume CV and pressure CP of the crystals have been found. The analytical expressions of the temperature dependences of presented thermodynamic parameters which was approximated from the quantum- chemical calculations data and with using mathematical package Maple 14 have been received.

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