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 …
Molecular simulation of diffusion behavior of counterions within polyelectrolyte membranes used in electrodialysis
SY Sun, XY Nie, J Huang, JG Yu - Journal of Membrane Science, 2020 - Elsevier
A molecular dynamics simulation was performed to explore the diffusion behavior of counter-
ions within polyelectrolyte membranes via Materials Studio software, which could provide a …
ions within polyelectrolyte membranes via Materials Studio software, which could provide a …
Origin of the difference in structural behavior of poly (acrylic acid) and poly (methacrylic acid) in aqueous solution discerned by explicit-solvent explicit-ion MD …
MS Sulatha, U Natarajan - Industrial & engineering chemistry …, 2011 - ACS Publications
The conformational and hydration behavior of poly (acrylic acid)(PAA) and poly (methacrylic
acid)(PMA) in dilute aqueous solution, as a function of charge density, is studied using two …
acid)(PMA) in dilute aqueous solution, as a function of charge density, is studied using two …
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 …
Vibrational spectra of proximal water in a thermo-sensitive polymer undergoing conformational transition across the lower critical solution temperature
SA Deshmukh, SKRS Sankaranarayanan… - The journal of …, 2012 - ACS Publications
The vibrational spectrum of water near a thermo-sensitive polymer poly (N-
isopropylacrylamide)(PNIPAM) undergoing conformational transition through the lower …
isopropylacrylamide)(PNIPAM) undergoing conformational transition through the lower …
Investigation of pH-induced conformational change and hydration of poly (methacrylic acid) by analytical ultracentrifugation
X Wang, X Ye, G Zhang - Soft Matter, 2015 - pubs.rsc.org
Analytical ultracentrifugation was performed on poly (methacrylic acid)(PMAA) with a series
of weight average molar masses (Mw) in aqueous solutions as a function of pH. The scales …
of weight average molar masses (Mw) in aqueous solutions as a function of pH. The scales …
Explicit-and implicit-solvent molecular dynamics simulations of complex formation between polycations and polyanions
Explicit-and implicit-solvent molecular dynamics simulations are performed to study
complexation in two polyelectrolyte systems: poly (styrene sulfonate)/poly (allylamine …
complexation in two polyelectrolyte systems: poly (styrene sulfonate)/poly (allylamine …
Tacticity and Ionization Effects on Adsorption Behavior of Poly(acrylic acid) and Poly(methacrylic acid) at the CCl4–H2O Interface Revealed by MD Simulations
R Kurapati, U Natarajan - Industrial & Engineering Chemistry …, 2022 - ACS Publications
Atomistic molecular dynamic simulations were performed to investigate the adsorption
behavior of poly (acrylic acid)(PAA) and poly (methacrylic acid)(PMA) at the CCl4–H2O …
behavior of poly (acrylic acid)(PAA) and poly (methacrylic acid)(PMA) at the CCl4–H2O …
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 coil-to-globule transition in a thermo-responsive oligomer bound to various surfaces: Hydrophilic surfaces stabilize the coil form
G Consiglio, G Forte - Physical Chemistry Chemical Physics, 2018 - pubs.rsc.org
The structural and dynamical properties of 40-mer of thermo-responsive polymer PNIPAM
covalently bound to different surfaces have been studied, at different temperatures, by …
covalently bound to different surfaces have been studied, at different temperatures, by …