scholarly journals Polymer brush bilayers at thermal equilibrium: A theoretical approach

2018 ◽  
Author(s):  
Mike Edwards
Keyword(s):  
Density Functional Theory ◽  
Theoretical Approach ◽  
Thermal Equilibrium ◽  
Density Functional ◽  
Polymer Brush ◽  
Normal Pressure ◽  
Equilibrium Density ◽  
Density Profiles ◽  
Functional Theory ◽  
System Parameters

ABSTRACTBy means of statistical mechanics of polymers and density functional theory (DFT), polymer brush bilayers are investigated at thermal equilibrium. Density profiles show how brushes balance compression and interpenetration when they come into contact. Normal pressure indicates that substrates might repel, attract or even do not sense each other (though the brushes interpenetrate) upon varying system parameters. The results, based on that it takes deformations of both brushes into account, suggests that existing theories about polymer brush bilayers (based on blob picture) need highly likely to be reviewed.

scholarly journals Interpenetration between a polymer brush and a polymer star at thermal equilibrium: A theoretical approach

2018 ◽  
Author(s):  
Mike Edwards
Keyword(s):  
Density Functional Theory ◽  
Theoretical Approach ◽  
Thermal Equilibrium ◽  
Density Functional ◽  
Polymer Brush ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Theory Framework ◽  
Absorption Transitions ◽  
Standing Problem

By means of the density functional theory framework I tackle the long-standing problem of a polymer star interpenetrating with a polymer brush at thermal equilibrium. Remarkably, the star is repelled to the outside of the brush once it sucks into the brush. It turns out that there could be a highly fluctuating region at the brush edge. The highly fluctuating region would be responsible for discontinuous absorption transitions by brushes. However, up to an small interpenetration length, below which asphericity of the star is maintained, the star gets collapsed by sucking more and more into the brush.

Modeling Swelling Behavior of Thermoresponsive Polymer Brush with Lattice Density Functional Theory

Langmuir ◽  
2014 ◽  
Vol 30 (14) ◽  
pp. 4040-4048 ◽  
Author(s):  
Cheng Lian ◽  
Le Wang ◽  
Xueqian Chen ◽  
Xia Han ◽  
Shuangliang Zhao ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Polymer Brush ◽  
Swelling Behavior ◽  
Thermoresponsive Polymer ◽  
Functional Theory ◽  
Lattice Density ◽  
Lattice Density Functional Theory

Simultaneous CO2 and SO2 capture by using ionic liquids: a theoretical approach

2017 ◽  
Vol 19 (7) ◽  
pp. 5411-5422 ◽  
Author(s):  
Gregorio García ◽  
Mert Atilhan ◽  
Santiago Aparicio
Keyword(s):  
Density Functional Theory ◽  
Ionic Liquids ◽  
Theoretical Approach ◽  
Density Functional ◽  
Dft Methods ◽  
Functional Theory ◽  
Acidic Gases ◽  
So2 Capture ◽  
Mechanism Of Interaction

Density functional theory (DFT) methods were used to analyze the mechanism of interaction between acidic gases and ionic liquids based on the 1-ethyl-3-methylimidazolium cation coupled with five different anions.

Insights into choline chloride–phenylacetic acid deep eutectic solvent for CO2 absorption

RSC Advances ◽  
2016 ◽  
Vol 6 (110) ◽  
pp. 109201-109210 ◽  
Author(s):  
Tausif Altamash ◽  
Mert Atilhan ◽  
Amal Aliyan ◽  
Ruh Ullah ◽  
Gregorio García ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Theoretical Approach ◽  
Density Functional ◽  
Phenylacetic Acid ◽  
Choline Chloride ◽  
Deep Eutectic Solvent ◽  
Co2 Absorption ◽  
Functional Theory ◽  
Molecular Dynamics Methods

Choline chloride plus phenylacetic acid deep eutectic solvent in neat liquid state and upon CO2 absorption is analyzed using a theoretical approach combining quantum chemistry using Density Functional Theory and classic molecular dynamics methods.

scholarly journals Polyelectrolyte chain at thermal equilibrium: A comparison between the density functional theory framework (DFT) and the molecular dynamic simulations (MD)

2021 ◽  
Author(s):  
Mike J. Edwards
Keyword(s):  
Density Functional Theory ◽  
Molecular Dynamic ◽  
Thermal Equilibrium ◽  
Density Functional ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Bjerrum Length ◽  
Theory Framework

ABSTRACTBy means of the density functional theory framework (DFT) as well as the molecular dynamic simulations (MD), a polyelectrolyte chain (PE) in the good solvent conditions at thermal equilibrium is studied. The strength of the electrostatic interactions is varied by the Bjerrum length of the solvent. It turns out that average extension of a PE scales with the degree of polymerization, very much similar to a neutral polymer chain in good solvent. Remarkably, the difference between a PE and a neutral chain appears to be solely in the correlations among monomers which are stored in the Virial coefficients. Interestingly, upon increasing the Bjerrum length of solvent, the chain shrinks. This outcome is confirmed by the DFT framework as well as the MD simulations.SIGNIFICANCEThe significance of this study is that it strongly criticizes the idea (already mentioned in T. Kreer, Soft Matter, 12, 3479 (2016)) that the PEs behave similar to a neutral ideal chain. This study could be useful in our understanding of biopolymers.

Using dispersion-corrected density functional theory to understand supramolecular binding thermodynamics

2015 ◽  
Vol 51 (10) ◽  
pp. 1764-1774 ◽  
Author(s):  
Jens Antony ◽  
Rebecca Sure ◽  
Stefan Grimme
Keyword(s):  
Density Functional Theory ◽  
Theoretical Approach ◽  
Density Functional ◽  
Supramolecular Complexes ◽  
Structure Model ◽  
Free Energies ◽  
Functional Theory ◽  
Binding Thermodynamics

A recently published theoretical approach employing a nondynamic structure model using dispersion-corrected density functional theory (DFT-D3) to calculate equilibrium free energies of association (Chem. – Eur. J., 2012, 18, 9955–9964) is illustrated by its application to eight supramolecular complexes.

Cycloaddition between nitrogen-doped graphene (6π-component) and benzene (4π-component): a theoretical approach using density functional theory with vdW-DF correction.

2021 ◽  
Author(s):  
Eduardo Rangel ◽  
José Alfredo Pescador Pescador Rojas ◽  
Victor A. Cardozo-Mata ◽  
Arturo Hernández-Hernández ◽  
Emmanuel Vallejo ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Theoretical Approach ◽  
Density Functional ◽  
Functional Theory ◽  
Nitrogen Doped ◽  
Nitrogen Doped Graphene ◽  
Doped Graphene ◽  
Pyridinic N

The interaction between nitrogen-doped graphene defects (N3V1, N4V2 pyridinic, N3V1, N3V3 pyrrolic) and benzene have been investigated by applying density functional theory (DFT), together with the vdW–DF correction. We discovered...

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