Journal ArticleDOI
Advances in Clayff Molecular Simulation of Layered and Nanoporous Materials and Their Aqueous Interfaces
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This article is published in Journal of Physical Chemistry C.The article was published on 2021-08-19. It has received 69 citations till now. The article focuses on the topics: Nanoporous.read more
Citations
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Transferability of empirical force fields for complex hydrated calcio-silicate layered materials
TL;DR: In this article, the authors focus on two common empirical force fields, the simple point charge ClayFF potential and the core-shell potential, to study tobermorite minerals, the most prominent family of Calcium-Silicate-Hydrates that are complex hydrated oxides.
Journal ArticleDOI
New insights into the capture performance and mechanism of hazardous metals Cr3+ and Cd2+ onto an effective layered double hydroxide based material
TL;DR: In this paper , the phosphonate functionalized layered double hydroxide constructed through intercalation reaction, and efficiently applied to capture toxicant metal ions was shown to be an excellent adsorbent leading to a maximum adsorption capacity of 156.95 mg/g (Cr3+) and 198.34 mg/G (Cd2+) separately.
Journal ArticleDOI
In-Depth Study of Heavy Metal Removal by an Etidronic Acid-Functionalized Layered Double Hydroxide.
TL;DR: In this paper , a layered cationic framework with phosphonate was first fabricated by a facile intercalation method to capture hazardous metals from an aqueous solution, and a new concept named the interaction region indicator was used to characterize weak interaction and coordinate bonds.
Journal Article
Molecular Dynamics Simulations of the Adsorption of Phthalate Esters on Smectite Clay Surfaces
TL;DR: In this paper, a methodology was developed to predict the adsorption of organic contaminants by smectite clay minerals (high specific surface area adsorbents abundant in natural soils) using molecular dynamics simulations.
Journal ArticleDOI
Molecular-level understanding of metal ion retention in clay-rich materials
Xiandong Liu,Christophe Tournassat,Sylvain Grangeon,Andrey G. Kalinichev,Yoshio Takahashi,Maria Marques Fernandes +5 more
TL;DR: In this paper , the authors describe the nature, location and energy requirements of metal ion retention at clay mineral surfaces, which originates mainly from electrostatic interactions during cation exchange at low pH and chemical bonding in surface complexation and precipitation at neutral and high pH.
References
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Journal ArticleDOI
Comparison of simple potential functions for simulating liquid water
TL;DR: In this article, the authors compared the Bernal Fowler (BF), SPC, ST2, TIPS2, TIP3P, and TIP4P potential functions for liquid water in the NPT ensemble at 25°C and 1 atm.
Journal ArticleDOI
Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids
TL;DR: In this article, the parametrization and testing of the OPLS all-atom force field for organic molecules and peptides are described, and the parameters for both torsional and non-bonded energy properties have been derived, while the bond stretching and angle bending parameters have been adopted mostly from the AMBER force field.
Journal ArticleDOI
The missing term in effective pair potentials
TL;DR: On the other hand, in this paper, a superparamagnetically collapsed Mossbauer spectrum is obtained for carbon with fewer active sites, and these particles sinter and carburize in a manner more similar to that of Fe particles supported on graphite.
Book ChapterDOI
Interaction Models for Water in Relation to Protein Hydration
TL;DR: In this article, a three-point charge model (on hydrogen and oxygen positions) with a Lennard-Jones 6-12 potential on the oxygen positions only was developed, and parameters for the model were determined from 12 molecular dynamics runs covering the two-dimensional parameter space of charge and oxygen repulsion.
Book
Molecular Modelling: Principles and Applications
TL;DR: In this article, the authors introduce the concept of Computational Quantum Mechanics (CQM) and present four challenges in molecular modelling: Free Energies, Solvation, Reactions and Solid-State Defects.
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