Bridge functional for the molecular density functional theory with consistent pressure and surface tension and its importance for solvation in water
نویسندگان
چکیده
consistent pressure and surface tension and its importance for solvation in water Cédric Gageat,1, 2 Luc Belloni,3 Daniel Borgis,1, 2, 4 and Maximilien Levesque1, 2 PASTEUR, Département de chimie, École normale supérieure, UPMC Univ. Paris 06, CNRS, PSL Research University, 75005 Paris, France Sorbonne Universités, UPMC Univ. Paris 06, École normale supérieure, CNRS, PASTEUR, 75005 Paris, France LIONS, NIMBE, CEA, CNRS, Université Paris-Saclay, 91191 Gif-sur-Yvette, France Maison de la Simulation, CEA, CNRS, Univ. Paris-Sud, UVSQ, Université Paris-Saclay, 91191 Gif-sur-Yvette, France
منابع مشابه
Solvation Force in Hard Ellipsoid Molecular Liquids with Rod-Sphere and Rod- Surface Interactions
In previous work, one of us calculated the Solvation force of hard ellipsoid fluid with hard Gaussian overlap potential using hard needle wall interaction and non-linear equation proposed by Grimson- Rickyazen. In present work, using density functional theory and extended restricted orientation model, the solvation force of hard ellipsoid fluid in presence of more realistic rod- sphere and rod-...
متن کاملInvestigating Stability and Solubility Properties of Cyclophosphamide-Functionalized (8,0) and (4,4) CNT Complexes in Water: Computational Studies
Stabilities and quantum molecular descriptors of cyclophoshphamide (an anticancer drug)-functionalized (8,0) zigzag and (4,4) armchair carbon nanotubes (CNTs) complexes in water were studied using density functional theory (DFT) calculations. Two attachments namely the sidewall- and tip-attachments are considered for the model constructions. Calculations of the total electronic energy (Et) and ...
متن کاملInvestigating Stability and Solubility Properties of Cyclophosphamide-Functionalized (8,0) and (4,4) CNT Complexes in Water: Computational Studies
Stabilities and quantum molecular descriptors of cyclophoshphamide (an anticancer drug)-functionalized (8,0) zigzag and (4,4) armchair carbon nanotubes (CNTs) complexes in water were studied using density functional theory (DFT) calculations. Two attachments namely the sidewall- and tip-attachments are considered for the model constructions. Calculations of the total electronic energy (Et) and ...
متن کاملSurface Tension Prediction of n-Alkanes by a Modified Peng-Robinson Equation of State Using the Density Functional Theory
Through this study, the ability of a modified Peng-Robinson (MPR) equation of state in predicting the surface tension of n-alkanes based on the density functional theory approach was investigated and compared with other studies. The interfacial layer thickness and the density profile were calculated simultaneously at different temperatures from triple point to near critical point using the modi...
متن کاملTheoretical calculations of solvation 12-Crown-4 (12CN4) in aqueous solution and its experimental interaction with nano CuSO4
Theoretical study of the electronic structure, and nonlinear optical properties (NLO) analysis of 12-crown-4were done using Density Functional Theory (DFT) evaluations at the B3LYP/6-311G (d,p) level of theory. The optimized structure is nonlinear compound as indicated from the dihedral angles were presented. The calculated EHOMO and ELUMO energies of 12-Crown-4 (12CN4) ca...
متن کامل