4.6 Article

Understanding Cd2+ Adsorption Mechanism on Montmorillonite Surfaces by Combining DFT and MD

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Engineering, Chemical

Orbital symmetry matching study on the interactions of flotation reagents with mineral surfaces

Jianhua Chen et al.

Summary: The selectivity of reagents to minerals is crucial, but the mechanism behind it is not fully understood. This study used density functional theory calculations to investigate the orbital symmetry matching between flotation reagents and metal ions on mineral surfaces. The results show that the symmetry matching plays a significant role in determining the collecting ability of the reagents.

MINERALS ENGINEERING (2022)

Article Engineering, Chemical

Adsorption of Cr(OH)n(3-n)+ (n = 1-3) on Illite (001) and (010) Surfaces: A DFT Study

Jia Du et al.

Summary: The research demonstrates that illite can be stripped to increase adsorption sites and regulating the generated Cr(III) hydrolysate can enhance or weaken adsorption on the illite surface, thus optimizing the regeneration performance of clay mineral materials.

PROCESSES (2021)

Article Chemistry, Physical

Molecular dynamics simulation of NH4+-smectite interlayer hydration: Influence of layer charge density and location

Chenliang Peng et al.

Summary: Classical molecular dynamics simulations were used to study the effects of layer charge density and location on NH4+ and water structure, energetics, and dynamics in hydrated NH4+ smectites. Results showed that increasing charge density decreased layer spacing and influenced hydration and binding affinity of NH4+ in smectites. The layer charge also affected NH4+ diffusion coefficient in the interlayer regions, with higher charge density inhibiting NH4+ mobility. This study provides insights for understanding the swelling process of clay and NH4+ release during rare earth mining.

JOURNAL OF MOLECULAR LIQUIDS (2021)

Article Engineering, Chemical

The interaction of flotation reagents with metal ions in mineral surfaces: A perspective from coordination chemistry

Jianhua Chen

Summary: This paper proposes a perspective from coordination chemistry to clarify the interaction mechanism of reagents with mineral surfaces, introducing the 7C-backbonding model and emphasizing the crucial role of unoccupied orbitals in the selectivity of depressants.

MINERALS ENGINEERING (2021)

Article Environmental Sciences

Preparation, characterization, and Cd(II) sorption of/on cysteine-montmorillonite composites synthesized at various pH

Chao Hu et al.

ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH (2020)

Article Environmental Sciences

Functional wastepaper-montmorillonite composite aerogel for Cd2+adsorption

Yaoning Chen et al.

ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH (2020)

Article Chemistry, Physical

Atomic-level insights into the adsorption of rare earth Y(OH)3-nn+ (n=1-3) ions on kaolinite surface

Chenliang Peng et al.

APPLIED SURFACE SCIENCE (2019)

Article Chemistry, Physical

Mechanism research on surface hydration of kaolinite, insights from DFT and MD simulations

Jun Chen et al.

APPLIED SURFACE SCIENCE (2019)

Article Biochemistry & Molecular Biology

Pb(II) removal from water using porous hydrogel of chitosan-2D montmorillonite

Wei Wang et al.

INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES (2019)

Article Chemistry, Physical

Study on Hydration of Illite in K+, Na+, Ca2+, Mg2+, and Al3+ Electrolyte Solutions

Jia Du et al.

ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS (2019)

Article Chemistry, Physical

A new method for quantifying cation exchange capacity in clay minerals

Kai Cheng et al.

APPLIED CLAY SCIENCE (2018)

Article Chemistry, Physical

Effect of layer charges on exfoliation of montmorillonite in aqueous solutions

Tianxing Chen et al.

COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS (2018)

Article Chemistry, Physical

The adsorption of CaOH+ on (001) basal and (010) edge surface of Na-montmorillonite: a DFT study

Peng Chenliang et al.

SURFACE AND INTERFACE ANALYSIS (2017)

Article Chemistry, Multidisciplinary

Ion Distribution and Hydration Structure in the Stern Layer on Muscovite Surface

Kazuya Kobayashi et al.

LANGMUIR (2017)

Review Engineering, Environmental

A review on the adsorption of heavy metals by clay minerals, with special focus on the past decade

Mohammad Kashif Uddin

CHEMICAL ENGINEERING JOURNAL (2017)

Article Chemistry, Physical

periodic DFT study of adsorption of water on sodium-montmorillonite (001) basal and (010) edge surface

Chenliang Peng et al.

APPLIED SURFACE SCIENCE (2016)

Article Chemistry, Physical

Molecular dynamics simulations of hydration shell on montmorillonite (001) in water

Hao Yi et al.

SURFACE AND INTERFACE ANALYSIS (2016)

Review Geochemistry & Geophysics

NMR and computational molecular modeling studies of mineral surfaces and interlayer galleries: A review

R. James Kirkpatrick et al.

AMERICAN MINERALOGIST (2015)

Article Geochemistry & Geophysics

Surface acidity of 2:1-type dioctahedral clay minerals from first principles molecular dynamics simulations

Xiandong Liu et al.

GEOCHIMICA ET COSMOCHIMICA ACTA (2014)

Article Chemistry, Multidisciplinary

Hydration of Cd(II): molecular dynamics study

Ahmed M. Mohammed

BULLETIN OF THE CHEMICAL SOCIETY OF ETHIOPIA (2011)

Article Chemistry, Physical

Semiempirical hybrid density functional with perturbative second-order correlation

S Grimme

JOURNAL OF CHEMICAL PHYSICS (2006)

Article Chemistry, Physical

Molecular models of hydroxide, oxyhydroxide, and clay phases and the development of a general force field

RT Cygan et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2004)

Article Engineering, Environmental

Adsorption of heavy metals on Na-montmorillonite. Effect of pH and organic substances

O Abollino et al.

WATER RESEARCH (2003)

Article Chemistry, Physical

From molecules to solids with the DMol3 approach

B Delley

JOURNAL OF CHEMICAL PHYSICS (2000)