Adsorption of organic molecules on mineral surfaces studied by first-principle calculations: A review
H Zhao, Y Yang, X Shu, Y Wang, Q Ran - Advances in Colloid and Interface …, 2018 - Elsevier
First-principle calculations, especially by the density functional theory (DFT) methods, are
becoming a power technique to study molecular structure and properties of …
becoming a power technique to study molecular structure and properties of …
Adsorption behavior and mechanism of a copolymer used as fluid loss additive in oil well cement
D Chen, J Guo, Y Xu, M Hu, P Li, J Jin, Y Yu - Construction and Building …, 2019 - Elsevier
The polymer-based additives, which are widely used in the field of well cementing operation,
are copolymers synthesized using monomers by free radical copolymerization …
are copolymers synthesized using monomers by free radical copolymerization …
The binding of calcium ion with different groups of superplasticizers studied by three DFT methods, B3LYP, M06-2X and M06
H Zhao, Y Yang, X Shu, Y Wang, S Wu, Q Ran… - Computational Materials …, 2018 - Elsevier
Three different DFT methods, B3LYP, M06-2X and M06, with PCM (polarized continuum
model) solvent environment were performed to study the binding of Ca 2+ with different …
model) solvent environment were performed to study the binding of Ca 2+ with different …
Structure and Conformational Properties of a Short Polyaniline Chain in a Mixture of Water and Ionic Liquid [1-Ethyl-3-methyl-imidazolium][bistriflimide] Investigated by …
Development of antifouling membranes for water treatment using conducting polymers and
their composites is a fundamental strategy to mitigate the fouling. This manuscript presents …
their composites is a fundamental strategy to mitigate the fouling. This manuscript presents …
Diffusion and viscosity of unentangled polyelectrolytes
We report chain self-diffusion and viscosity data for sodium polystyrene sulfonate (NaPSS)
in semidilute salt-free aqueous solutions measured by pulsed-field gradient NMR and …
in semidilute salt-free aqueous solutions measured by pulsed-field gradient NMR and …
Binding of calcium cations with three different types of oxygen-based functional groups of superplasticizers studied by atomistic simulations
H Zhao, Y Yang, Y Wang, X Shu, S Wu, Q Ran… - Journal of molecular …, 2018 - Springer
This work investigated interactions between calcium cations (Ca 2+) and three common
types of oxygen-based functional groups of concrete superplasticizers using density …
types of oxygen-based functional groups of concrete superplasticizers using density …
Molecular dynamics study of the effects of calcium ions on the conformational properties of comb-like poly (acrylic acid-co-methyl allyl polyoxyethylene ether)
Q Ran, H Zhao, X Shu, Q Zhang, Y Yang, J Liu… - Computational Materials …, 2015 - Elsevier
All-atom molecular dynamics simulations were employed to study the microscopic
conformational properties of three kinds of comb-like poly (acrylic acid-co-methyl allyl …
conformational properties of three kinds of comb-like poly (acrylic acid-co-methyl allyl …
Molecular dynamics study of linear and comb-like polyelectrolytes in aqueous solution: effect of Ca2+ ions
K Tong, X Song, S Sun, Y Xu, J Yu - Molecular Physics, 2014 - Taylor & Francis
All-atom molecular dynamics simulations were employed to provide microscopic mechanism
for the salt tolerance of polyelectrolytes dispersants. The conformational variation of …
for the salt tolerance of polyelectrolytes dispersants. The conformational variation of …
Molecular Dynamics Simulation Study on the Structural and Thermodynamic Analysis of Oxidized and Unoxidized Forms of Polyaniline
The conducting polymer polyaniline (PANI) has shown significant interest for the
development of electrified membranes (EMs) with superior antifouling characteristics …
development of electrified membranes (EMs) with superior antifouling characteristics …
The influence of anions in the ionic liquid-water mixtures on the conformational structures of emeraldine base and emeraldine salt form of polyaniline
The development of antifouling membranes for water filtration applications is challenging.
Conducting polymers can show enhanced antifouling characteristics by blending with …
Conducting polymers can show enhanced antifouling characteristics by blending with …