Ionic sizes and born repulsive parameters in the NaCl-type alkali halides—I

Fumi, F. G.; Tosi, M. P.

doi:10.1016/0022-3697(64)90159-3

Cited by 742 publications

(249 citation statements)

References 20 publications

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“…The crystal radii differ from the traditional radii only by a constant factor of 0.14 A, as listed in Table 1 for 02-, (OH) and F-. Shannon (1976) pointed out that the crystal radii defined by Fumi and Tosi (1964) correspond more closely to the physical size of ions in a solid. Therefore, they should be used for the closest packed structure in spheres (Muller and Roy, 1974) and diffusion in solids (Flygare and Haggins, 1973).…”

Section: Introductionmentioning

confidence: 99%

Estimation of oxygen diffusivity from anion porosity in minerals.

Zheng

1998

Geochem. J.

153

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An empirical model for predicting oxygen diffusivity from anion porosity is presented for a wide range of minerals. It is based on the examination of experimental diffusion data under anhydrous and hydrothermal conditions. The relationship between activation energies and pre-exponential factors in all minerals is assumed to obey a common compensation law regardless of diffusion medium (H20, OH-, CO2 or 02). However, the H20 molecules and OH groups are relatively small in volume and thus can migrate within mineral structures with given anion porosities easier than the CO2 and 02. As a result, the rates of oxygen diffusion in minerals under hydrothermal conditions are greater than those under anhydrous con ditions. The Arrhenius parameters for oxygen diffusion in about 130 minerals have been estimated for the anhydrous and hydrothermal conditions, respectively. The empirical results on oxygen diffusivity are in ternally consistent for the minerals of geochemical interest and thus can be applicable to oxygen isotope geospeedometry during cooling of high-temperature mineral assemblages.

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Section: Introductionmentioning

confidence: 99%

Estimation of oxygen diffusivity from anion porosity in minerals.

Zheng

1998

Geochem. J.

153

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“…27,28 Equations for the ion-ion interactions are given as where C ij is the attractive dispersion parameter (kJ/mol) and B ij and F ij 0 are the soft core repulsion parameters (kJ/mol, nm). The water-ion interactions use a Lennard-Jones potential with independent ion-water parameters and a Coulombic interaction between the SPC charges in water and the ion charges.…”

Section: Introductionmentioning

confidence: 99%

Molecular Simulations of Dense Hydrothermal NaCl−H₂O Solutions from Subcritical to Supercritical Conditions

1999

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This research has demonstrated that simple structural and potential models can qualitatively and quantitatively predict properties in dense hydrothermal solutions of sodium chloride and water using molecular dynamics simulation. The PTFx i behavior of simulated model systems at 250 bar and 21 wt % NaCl compared favorably to experimental data from ambient to near-critical temperatures as represented by the Anderko-Pitzer equation of state. The system internal energy, including both dispersion and electrostatic contributions, was computed for a range of temperatures from 177 to 727°C at 250 bar and found to be realistic in terms of the known thermodynamic properties of water. Radial distribution functions indicate little change in water structure from ambient to near-critical temperatures but large changes in ion association consistent with experimental observation. We found that varying system pressure from 250 to 1000 bar does not noticeably affect solution structure or ion association at subcritical conditions.

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“…3 is seen. For this verification, transition states and their directly connected minima were computed for Si 20 and Au − 26 at the DFT level of theory as implemented in the BigDFT [36][37][38] code and for (NaCl) 32 and (NaCl) 29 using the Born-Mayer-Huggins-Tosi-Fumi [46][47][48][49][50] − 26 , the geometries and energies of the minima, as well as their connectivity, were established using the MHGPS method as implemented in the BigDFT suite. In the case of Au − 26 the data were taken from a previous study and it is referred to this study for a description of its computation.…”

Section: Correlating Transition State Energies With Structural DImentioning

confidence: 99%

Computationally efficient characterization of potential energy surfaces based on fingerprint distances

Schaefer

Goedecker

2016

The Journal of Chemical Physics

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An analysis of the network defined by the potential energy minima of multi-atomic systems and their connectivity via reaction pathways that go through transition states allows us to understand important characteristics like thermodynamic, dynamic, and structural properties. Unfortunately computing the transition states and reaction pathways in addition to the significant energetically low-lying local minima is a computationally demanding task. We here introduce a computationally efficient method that is based on a combination of the minima hopping global optimization method and the insight that uphill barriers tend to increase with increasing structural distances of the educt and product states. This method allows us to replace the exact connectivity information and transition state energies with alternative and approximate concepts. Without adding any significant additional cost to the minima hopping global optimization approach, this method allows us to generate an approximate network of the minima, their connectivity, and a rough measure for the energy needed for their interconversion. This can be used to obtain a first qualitative idea on important physical and chemical properties by means of a disconnectivity graph analysis. Besides the physical insight obtained by such an analysis, the gained knowledge can be used to make a decision if it is worthwhile or not to invest computational resources for an exact computation of the transition states and the reaction pathways. Furthermore it is demonstrated that the here presented method can be used for finding physically reasonable interconversion pathways that are promising input pathways for methods like transition path sampling or discrete path sampling. Published by AIP Publishing. [http://dx

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Ionic sizes and born repulsive parameters in the NaCl-type alkali halides—I

Cited by 742 publications

References 20 publications

Estimation of oxygen diffusivity from anion porosity in minerals.

Estimation of oxygen diffusivity from anion porosity in minerals.

Molecular Simulations of Dense Hydrothermal NaCl−H₂O Solutions from Subcritical to Supercritical Conditions

Computationally efficient characterization of potential energy surfaces based on fingerprint distances

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Ionic sizes and born repulsive parameters in the NaCl-type alkali halides—I

Cited by 742 publications

References 20 publications

Estimation of oxygen diffusivity from anion porosity in minerals.

Estimation of oxygen diffusivity from anion porosity in minerals.

Molecular Simulations of Dense Hydrothermal NaCl−H2O Solutions from Subcritical to Supercritical Conditions

Computationally efficient characterization of potential energy surfaces based on fingerprint distances

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Molecular Simulations of Dense Hydrothermal NaCl−H₂O Solutions from Subcritical to Supercritical Conditions