Journal Article10.1021/JP0363287
Molecular Models of Hydroxide, Oxyhydroxide, and Clay Phases and the Development of a General Force Field
2.7K
TL;DR: In this article, a general force field, CLAYFF, was developed for the simulation of hydrated and multicomponent mineral systems and their interfaces with aqueous solutions, and the potentials were derived from parametrizations incorporating structural and spectroscopic data for a variety of simple hydrated compounds.
read more
Abstract: The fate of chemical and radioactive wastes in the environment is related to the ability of natural phases to attenuate and immobilize contaminants through chemical sorption and precipitation processes. Our understanding of these complex processes at the atomic level is provided by a few experimental and analytical methods such as X-ray absorption and NMR spectroscopies. However, due to complexities in the structure and composition of clay and other hydrated minerals, and the inherent uncertainties of the experimental methods, it is important to apply theoretical molecular models for a fundamental atomic-level understanding, interpretation, and prediction of these phenomena. In this effort, we have developed a general force field, CLAYFF, suitable for the simulation of hydrated and multicomponent mineral systems and their interfaces with aqueous solutions. Interatomic potentials were derived from parametrizations incorporating structural and spectroscopic data for a variety of simple hydrated compounds. A...
read more
Chat with Paper
AI Agents for this Paper
Find similar papers on Google Scholar, PubMed and Arxiv
Write a critical review of this paper
Analyze citations of this paper to find unaddressed research gaps
Citations
•Book
Computer Simulation of Liquids
Michael P. Allen,D. J. Tildesley +1 more
- 11 Feb 1988
TL;DR: In this paper, the gear predictor -corrector is used to calculate forces and torques in a non-equilibrium molecular dynamics simulation using Monte Carlo methods. But it is not suitable for the gear prediction problem.
22.7K
Changes in portlandite morphology with solvent composition: Atomistic simulations and experiment
TL;DR: In this article, a new analysis tool was developed to quantify the experimentally observed changes in morphology of portlandite, allowing the calculation of the relative surface energies of the crystal facets.
2.5K
Intercalation and delamination of layered carbides and carbonitrides
Olha Mashtalir,Michael Naguib,Vadym Mochalin,Yohan Dall'Agnese,Min Heon,Michel W. Barsoum,Yury Gogotsi +6 more
TL;DR: Intercalation of hydrazine, and its co-intercalation with N,N-dimethylformamide, resulted in increases of the c-lattice parameters of surface functionalized f-Ti3C2, from 19.5 to 25.48 and 26.8 Å, respectively.
Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics Simulations
Gabriele C. Sosso,Ji Chen,Stephen J. Cox,Martin Fitzner,Philipp Pedevilla,Andrea Zen,Angelos Michaelides +6 more
TL;DR: It is believed that, by improving existing interatomic potentials and currently available enhanced sampling methods, the community can move toward accurate investigations of realistic systems of practical interest, thus bringing simulations a step closer to experiments.
752
Two-dimensional zeolites: current status and perspectives.
TL;DR: The chiral stationary phase for high-performance liquid chromatography showed good chiral recognition ability towards various racemates, including Na6(CO3)(SO4)2, Na2SO4, and Na2CO3.
668
References
Vibrational Spectra and Structure of Kaolinite: A Computer Simulation Study
TL;DR: In this paper, the structure and vibrational spectra of kaolinite have been investigated by the joint use of vibrational Spectroscopic techniques and of computational methods and the derived potential is based on ab initio calculations of molecular models and tested in normal mode analyses and molecular dynamics simulations.
124
Molecular modeling of the structure and dynamics of the interlayer and surface species of mixed-metal layered hydroxides: Chloride and water in hydrocalumite (Friedel's salt)
TL;DR: In this paper, the dynamical behavior of Cl− and H2O molecules in the interlayer and on the (001) surface of the Ca-aluminate hydrate hydrocalumite (Friedel's salt) over a range of temperatures from −100 to 300 ° C was studied using isothermal-isobaric molecular dynamics computer simulations.
Molecular Dynamics Simulation of Water Mobility in Magnesium-Smectite Hydrates
TL;DR: Water diffusion and interlayer structure in Mg-smectite hydrates was investigated by molecular dynamics and Monte Carlo computer simulation in this article, and it was shown that nonsolvating water molecules exhibit faster diffusional motion within a "cage" formed by the solvated Mg(H2O)62+ counterions than they do via inter-cage motion.
114
Interlayer Arrangement of Hydrated MgAl Layered Double Hydroxides Containing Guest Terephthalate Anions: Comparison of Simulation and Measurement
TL;DR: In this paper, a combination of powder X-ray diffraction (PXRD), thermal gravimmetry (TG), and computer simulation is used to study the effect of layer charge density and interlayer water content on the interlayer arrangement of the organo-LDH.
105