scholarly journals A reference-modified density functional theory: An application to solvation free-energy calculations for a Lennard-Jones solution

2016 ◽  
Vol 144 (22) ◽  
pp. 224104 ◽  
Author(s):  
Tomonari Sumi ◽  
Yutaka Maruyama ◽  
Ayori Mitsutake ◽  
Kenichiro Koga
Keyword(s):  
Density Functional Theory ◽  
Free Energy ◽  
Density Functional ◽  
Solvation Free Energy ◽  
Free Energy Calculations ◽  
Functional Theory ◽  
Energy Calculations ◽  
Lennard Jones

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.

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