scholarly journals Polymer brushes immersed in solvent molecules at thermal equilibrium: A theoretical approach

2018 ◽  
Author(s):  
Mike Edwards
Keyword(s):  
Density Functional Theory ◽  
Osmotic Pressure ◽  
Thermal Equilibrium ◽  
Driving Force ◽  
Polymer Brushes ◽  
Density Functional ◽  
Functional Theory ◽  
Solvent Molecules ◽  
Influence Of Solvent ◽  
Brush Layer

ABSTRACTBy means of density functional theory (DFT), influence of solvent molecules on polymer brushes is investigated. Osmotic pressure of solvent molecules gives rise to a stronger stretching of the brush chains in perpendicular direction. This suggests that the osmotic pressure of solvent molecules is a driving force in increasing thickness of brush layer.

Density functional theory for the selective adsorption of small molecules on a surface modified with polymer brushes

2012 ◽  
Vol 38 (4) ◽  
pp. 274-283 ◽  
Author(s):  
Yuli Xu ◽  
Xueqian Chen ◽  
Houyang Chen ◽  
Shouhong Xu ◽  
Honglai Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Small Molecules ◽  
Polymer Brushes ◽  
Density Functional ◽  
Selective Adsorption ◽  
Functional Theory ◽  
Surface Modified

scholarly journals Influence of solvent on crystal nucleation of risperidone

2015 ◽  
Vol 179 ◽  
pp. 309-328 ◽  
Author(s):  
Donal Mealey ◽  
Jacek Zeglinski ◽  
Dikshitkumar Khamar ◽  
Åke C. Rasmuson
Keyword(s):  
Induction Time ◽  
Density Functional ◽  
Nucleation Theory ◽  
Crystal Nucleation ◽  
Classical Nucleation Theory ◽  
Functional Theory ◽  
Interfacial Energies ◽  
Solution Condition ◽  
Solvent Molecules ◽  
Influence Of Solvent

Over 2100 induction time experiments were carried out for the medium-sized, antipsychotic drug molecule, risperidone in seven different organic solvents. To reach the same induction time the required driving force increases in the order: cumene, toluene, acetone, ethyl acetate, methanol, propanol, and butanol, which reasonably well correlates to the interfacial energies as determined within classical nucleation theory. FTIR spectroscopy has been used to investigate any shifts in the spectra and to estimate the interaction of solute and solvent at the corresponding site. The solution condition has also been investigated by Density Functional Theory (DFT) calculations over (1 : 1) solvent–solute binding interactions at 8 different sites on the risperidone molecule. The DFT computational results agree with the spectroscopic data suggesting that these methods do capture the binding strength of solvent molecules to the risperidone molecule. The difficulty of nucleation correlates reasonably to the DFT computations and the spectroscopic measurements. The results of the different measurements suggest that the stronger the solvent binds to the risperidone molecule in solution, the slower the nucleation becomes.

Estimation of electric field effects on the adsorption of molecular superoxide species on Au based on density functional theory

2017 ◽  
Vol 19 (48) ◽  
pp. 32626-32635 ◽  
Author(s):  
Saurin H. Rawal ◽  
William C. McKee ◽  
Ye Xu
Keyword(s):  
Density Functional Theory ◽  
Electric Field ◽  
Oxygen Reduction ◽  
First Principles ◽  
Density Functional ◽  
Functional Theory ◽  
Electric Field Effects ◽  
Electrode Reactions ◽  
Solvent Molecules ◽  
The Stability

The stability of molecular superoxide species can be materially affected by the presence of an interfacial electric field and solvent molecules, which needs to be taken into account in the first-principles modeling of oxygen reduction by metals and other related electrode reactions.

scholarly journals Tungsten and Molybdenum Heteropolyanions with Different Central Ions—Correlation between Theory and Experiment

Molecules ◽  
2021 ◽  
Vol 27 (1) ◽  
pp. 187
Author(s):  
Piotr Niemiec ◽  
Renata Tokarz-Sobieraj ◽  
Małgorzata Witko
Keyword(s):  
Density Functional Theory ◽  
Redox Potential ◽  
Electronic Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Redox Properties ◽  
Functional Theory ◽  
Energy Interaction ◽  
Theory And Experiment ◽  
Influence Of Solvent

Density functional theory calculations were carried out to investigate the electronic structures of Keggin-typed [XMo12O40]n− and [XW12O40]n− anions with different heteroatoms (X = Zn2+, B3+, Al3+, Ga3+, Si4+, Ge4+, P5+, As5+, and S6+). The influence of solvent on redox properties of heteropolyanions was discussed. For [XW12O40]n− systems two linear correlation: first, between the experimental redox potential and energies of LUMO orbital; and second, between the experimental redox potential and total energy interaction (calculated between internal tetrahedron (XO4n−), and rest of Kegging anion skeleton, (W12O36)) were designated. Taking into account the similarity of XW12O40n− and XMo12O40n− systems (in geometry and electronic structure), the estimated redox potential of molybdenum heteropolyanions (with X being p block elements) in different solvent were proposed.

Sign in / Sign up

Export Citation Format

Share Document