A new lattice density functional theory for polymer adsorption at solid-liquid interface

2009 ◽  
Vol 131 (4) ◽  
pp. 044710 ◽  
Author(s):  
Xueqian Chen ◽  
Lei Sun ◽  
Honglai Liu ◽  
Ying Hu ◽  
Jianwen Jiang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Polymer Adsorption ◽  
Liquid Interface ◽  
Functional Theory ◽  
Lattice Density ◽  
Lattice Density Functional Theory ◽  
Solid Liquid Interface ◽  
Solid Liquid

scholarly journals The interface of SrTiO 3 and H 2 O from density functional theory molecular dynamics

2016 ◽  
Vol 472 (2193) ◽  
pp. 20160293 ◽  
Author(s):  
E. Holmström ◽  
P. Spijker ◽  
A. S. Foster
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Density Functional ◽  
Liquid Interface ◽  
Strong Suppression ◽  
Electronic Density ◽  
Functional Theory ◽  
Degree Of Dissociation ◽  
Solid Liquid Interface ◽  
Solid Liquid

We use dispersion-corrected density functional theory molecular dynamics simulations to predict the ionic, electronic and vibrational properties of the SrTiO 3 /H 2 O solid–liquid interface. Approximately 50% of surface oxygens on the planar SrO termination are hydroxylated at all studied levels of water coverage, the corresponding number being 15% for the planar TiO 2 termination and 5% on the stepped TiO 2 -terminated surface. The lateral ordering of the hydration structure is largely controlled by covalent-like surface cation to H 2 O bonding and surface corrugation. We find a featureless electronic density of states in and around the band gap energy region at the solid–liquid interface. The vibrational spectrum indicates redshifting of the O–H stretching band due to surface-to-liquid hydrogen bonding and blueshifting due to high-frequency stretching vibrations of OH fragments within the liquid, as well as strong suppression of the OH stretching band on the stepped surface. We find highly varying rates of proton transfer above different SrTiO 3 surfaces, owing to differences in hydrogen bond strength and the degree of dissociation of incident water. Trends in proton dynamics and the mode of H 2 O adsorption among studied surfaces can be explained by the differential ionicity of the Ti–O and Sr–O bonds in the SrTiO 3 crystal.

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
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