4.6 Review

Advances in Clayff Molecular Simulation of Layered and Nanoporous Materials and Their Aqueous Interfaces

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Summary: In this study, the two most common polymorphs, M1 and M3, in industrial alite were characterized at the molecular scale, with assessments of mechanical properties and specific heat using different methods. The calculated homogenized elastic moduli and specific heat were found to agree well with experimental measurements. A comparative analysis showed isotropic and anisotropic spatial distribution for M1 and M3, respectively, with M1 also having a more isotropic compressive strength.

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A Transferable Force Field for Predicting Adsorption and Diffusion of Hydrocarbons and Small Molecules in Silica Zeolites with Coupled-Cluster Accuracy

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Summary: A transferable force field for hydrocarbons and small adsorbates in pure silica zeolites was developed based on interaction energies obtained from density functional theory calculations and corrected using coupled-cluster methods. The fitting approach aimed at accurate prediction of adsorption and diffusion properties by sampling configurations. The quality of the force field was assessed for a wide range of adsorbates in zeolites with different topologies, showing good agreement with experimental measurements.

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Large-Scale Molecular Dynamics Simulation of the Dehydration of a Suspension of Smectite Clay Nanoparticles

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Enhanced Ion Adsorption on Mineral Nanoparticles

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Molecular Models of Cesium and Rubidium Adsorption on Weathered Micaceous Minerals

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Inelastic Neutron Scattering and Molecular Simulation of the Dynamics of Inter layer Water in Smectite Clay Minerals

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Molecular models for the intercalation of methane hydrate complexes in montmorillonite clay

RT Cygan et al.

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Molecular modeling of the 10-Å phase at subduction zone conditions

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Molecular simulation for flexibility of a single clay layer

H Sato et al.

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Modeling of dioctahedral 2:1 phyllosilicates by means of transferable empirical potentials

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Vibrational spectra and structure of kaolinite: A computer simulation study

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JOURNAL OF PHYSICAL CHEMISTRY B (2000)