Molecular dynamics simulation of the influence of doping on the water absorption characteristics of kaolinite

Insights into the influence mechanism of different interlayer cations on the hydration activity of montmorillonite surface: A DFT calculation

(2023) Tianyu Li et al.   APPLIED CLAY SCIENCE

Mechanism of phenol and p-nitrophenol adsorption on kaolinite surface in aqueous medium: A molecular dynamics study

(2022) Danish Khan et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Regulating the effect of element doping on the CO2 capture performance of kaolinite: A density functional theory study

(2020) Jialiang Hou et al.   APPLIED SURFACE SCIENCE

Systematic exploration of the interactions between Fe-doped kaolinite and coal based on DFT calculations

(2020) Jun Chen et al.   FUEL

Study on the Crystal Structure of Coal Kaolinite and Non-Coal Kaolinite: Insights from Experiments and DFT Simulations

(2020) Peng Xi et al.   Symmetry-Basel

Adsorption mechanism of phenol, p-chlorophenol, and p-nitrophenol on magnetite surface: A molecular dynamics study

(2019) Jyoti Kuntail et al.   JOURNAL OF MOLECULAR LIQUIDS

Synthesis, characterization and acid-base properties of kaolinite and metal (Fe, Mn, Co) doped kaolinite

(2019) Bo-Li Zhu et al.   APPLIED CLAY SCIENCE

Effect of the basal spacing on CH4 diffusion in kaolinite

(2019) Bin Zhang et al.   CHEMICAL PHYSICS LETTERS

Computational Insight into the Mechanism of Arsenous Acid Adsorption on Magnetite (311) Surface

(2019) Yash Manoj Jain et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Effect of water on methane adsorption on the kaolinite (0 0 1) surface based on molecular simulations

(2018) Bin Zhang et al.   APPLIED SURFACE SCIENCE

Monte Carlo simulations of methane adsorption on kaolinite as a function of pore size

(2018) Bin Zhang et al.   Journal of Natural Gas Science and Engineering

Copper(II) adsorption on the kaolinite(001) surface: Insights from first-principles calculations and molecular dynamics simulations

(2016) Xiang-Ping Kong et al.   APPLIED SURFACE SCIENCE

Combined Monte Carlo and molecular dynamics simulation of methane adsorption on dry and moist coal

(2014) Junfang Zhang et al.   FUEL

Intercalation of dodecylamine into kaolinite and its layering structure investigated by molecular dynamics simulation

(2014) Shuai Zhang et al.   JOURNAL OF COLLOID AND INTERFACE SCIENCE

Effects of Mg, Ca, and Fe(II) Doping on the Kaolinite (001) Surface with H2O Adsorption

(2012) Man-Chao He et al.   CLAYS AND CLAY MINERALS

Effect of functionalization on the interfacial binding energy of carbon nanotube/nylon 6 nanocomposites: a molecular dynamics study

(2012) Jun-Sheng Yang et al.   RSC Advances

Effect of Chemisorption on the Interfacial Bonding Characteristics of Graphene−Polymer Composites

(2010) Cheng Lv et al.   Journal of Physical Chemistry C

Simulation of Water Adsorption on Kaolinite under Atmospheric Conditions

(2009) T. Croteau et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Adsorption and Structure of Water on Kaolinite Surfaces: Possible Insight into Ice Nucleation from Grand Canonical Monte Carlo Calculations

(2008) T. Croteau et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Effect of chemisorption on the interfacial bonding characteristics of carbon nanotube–polymer composites

(2007) Qingbin Zheng et al.   POLYMER