Study of thermodynamic properties of cerium dioxide under high pressures

Hùng, Vũ Văn; Thanh, Le Thi Mai; Masuda‐Jindo, K.

doi:10.1016/j.commatsci.2010.03.003

Cited by 8 publications

(6 citation statements)

References 25 publications

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“…For those species with potentially charged moieties, a pH of 7.4 was assumed and sodium ions were incorporated into the simulation to balance the system net charge. When incorporating cerium into the DMD simulation package, the VDW constants of atomic Ce ,, and the hydrophobicity of CeO 2 surfaces (from experimental contact angles) were obtained from the literature. Specifically, the VDW radii (σ VDW ) and energy (ε VDW ) of Ce were assigned 2.4 Å and 0.38 kcal/mol, respectively.…”

Section: Methodsmentioning

confidence: 99%

“…This set of nanoparticles represents carbon-based nanomaterials with varying degrees of hydrophobicity as well as a metal oxide nanoparticle. Ceria nanoparticles, a member of the broad class of metal oxide nanoparticles, find applications is catalysis, silica polishing, and fuel additives, resulting in significant potential for environmental expsure. − Inclusion of hydroxylated fullerene derivatives is motivated by the systematic range of derivatizations of a C 60 cage that these materials provide as well as environmental relevance of fullerols and other derivatized or environmentally aged carbon-cage nanomaterials − as natural and incidental materials that may be present in soils. Such carbon-based nanomaterials are commonly found as a product of carbon-based material combustion, such as coal ash or fossil fuel emissions. ,,, Thirteen pesticides were selected from the US Environmental Protection Agency list of most commonly used pesticides in the United States, discarding some of those with high similarity in chemical structure.…”

Section: Introductionmentioning

confidence: 99%

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Mechanistic Insights from Discrete Molecular Dynamics Simulations of Pesticide–Nanoparticle Interactions

Geitner

Zhao

Ding

et al. 2017

Environ. Sci. Technol.

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Nanoscale particles have the potential to modulate the transport, lifetimes, and ultimate uptake of pesticides that may otherwise be bound to agricultural soils. Engineered nanoparticles provide a unique platform for studying these interactions. In this study, we utilized discrete molecular dynamics (DMD) as a screening tool for examining nanoparticle-pesticide adsorptive interactions. As a proof-of-concept, we selected a library of 15 pesticides common in the United States and 4 nanomaterials with likely natural or incidental sources, and simulated all possible nanoparticle-pesticide pairs. The resulting adsorption coefficients derived from DMD simulations ranged over several orders of magnitude, and in many cases were significantly stronger than pesticide adsorption on clay surfaces, highlighting the significance of specific nanoscale phases as a preferential media with which pesticides may associate. Binding was found to be significantly enhanced by the capacity to form hydrogen bonds with slightly hydroxylated fullerols, highlighting the importance of considering the precise nature of weathered nanomaterials as opposed to pristine precursors. Results were compared to experimental adsorption studies using selected pesticides, with a Pearson correlation coefficient of 0.97.

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Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Mechanistic Insights from Discrete Molecular Dynamics Simulations of Pesticide–Nanoparticle Interactions

Geitner

Zhao

Ding

et al. 2017

Environ. Sci. Technol.

View full text Add to dashboard Cite

show abstract

“…If the temperature T 0 is not far from T, then one can see that the vibration of a particle around a new equilibrium position (corresponding to T 0 ) is harmonic. Therefore, Equations (15) and 18 are the vibration frequency of R (or O) atoms of surface-layers and internal-layers of thin film RO 2 at zero temperature (T = 0 K) and pressure P.…”

Section: Theoretical Approachmentioning

confidence: 99%

Investigation of Thermodynamic Properties of Zirconia Thin Films by Statistical Moment Method

Hùng¹,

Hương²,

Hai³

2018

MSA

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The moment method in statistical (SMM) dynamics is used to study the thermodynamic quantities of ZrO 2 thin films taking into account the anharmonicity effects of the lattice vibrations. The average lattice constant, thermal expansion coefficient and specific heats at the constant volume of ZrO 2 thin films are calculated as a function of temperature, pressure and thickness of thin film. SMM calculations are performed using the Buckingham potential for the ZrO 2 thin films. In the present study, the influence of temperature, pressure and the size on the thermodynamic quantities of ZrO 2 thin film have been studied using three different interatomic potentials. We discuss temperature and thickness dependences of some thermodynamic quantities of ZrO 2 thin films and we compare our calculated results with those of the experimental results.

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“…In our previous papers [20,21], a theoretical model taking into account the anharmonicity of thermal lattice vibrations was proposed to treat the thermodynamic and mechanical properties of CeO 2 crystal with fluorite structure. Obtained results are in good agreement with the experiments.…”

Section: Introductionmentioning

confidence: 99%

“…One can see that the Helmholtz free energy of Zr 1−x Y x O 2−x/2 crystal is also determined through the ionic concentrations but its form is more complicated than that of ZrO 2−x/2 crystal. Since pressure P is determined by [20]…”

mentioning

confidence: 99%

Application of statistical moment method to investigate mechanical properties of yttria-stabilized zirconia

Lam¹,

Hùng²,

Hai³

et al. 2021

Phys. Scr.

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The mechanical properties of yttria-stabilized zirconia (YSZ) crystal under extreme conditions are theoretically investigated using the analytic free energy formulas derived from the statistical moment method. We calculate the elastic moduli and constants under temperature up to 2100 K and pressure up to 20 GPa using Buckingham potential. The dopant concentration, temperature, and pressure dependences of the elastic moduli and constants of YSZ crystal are studied taking into account the anharmonic effects of the lattice vibrations. Our results are in reasonable agreement with previous experiments and simulations. This approach can then be developed extensively to investigate the thermodynamic and mechanical properties of the other ceramic materials used in solid oxide fuel cells.

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Study of thermodynamic properties of cerium dioxide under high pressures

Cited by 8 publications

References 25 publications

Mechanistic Insights from Discrete Molecular Dynamics Simulations of Pesticide–Nanoparticle Interactions

Mechanistic Insights from Discrete Molecular Dynamics Simulations of Pesticide–Nanoparticle Interactions

Investigation of Thermodynamic Properties of Zirconia Thin Films by Statistical Moment Method

Application of statistical moment method to investigate mechanical properties of yttria-stabilized zirconia

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