Molecular dynamics simulations, molten

V Daggett, M Levitt. A model of the molten globule state from molecular dynamics simulations. Pi-oc Natl Acad Sci USA 89 5142-5146, 1992. 

There is difficulty in defining the absolute mobilities of the constituent ions in a molten salt, since it does not contain fixed particles that could serve as a coordinate reference. Experimental means for measuring external transport numbers or external mobilities are scarce, although the zone electromigration method (layer method) and the improved Hittorf method may be used. In addition, external mobilities in molten salts cannot be easily calculated, even from molecular dynamics simulation. 

Molecular dynamic simulation, adsorption process, 965 Molten salt... 

Subject areas for the Series include solutions of electrolytes, liquid mixtures, chemical equilibria in solution, acid-base equilibria, vapour-liquid equilibria, liquid-liquid equilibria, solid-liquid equilibria, equilibria in analytical chemistry, dissolution of gases in liquids, dissolution and precipitation, solubility in cryogenic solvents, molten salt systems, solubility measurement techniques, solid solutions, reactions within the solid phase, ion transport reactions away from the interface (i.e. in homogeneous, bulk systems), liquid crystalline systems, solutions of macrocyclic compounds (including macrocyclic electrolytes), polymer systems, molecular dynamic simulations, structural chemistry of liquids and solutions, predictive techniques for properties of solutions, complex and multi-component solutions applications, of solution chemistry to materials and metallurgy (oxide solutions, alloys, mattes etc.), medical aspects of solubility, and environmental issues involving solution phenomena and homogeneous component phenomena. 

On the other hand, it is not the goal of this book to present an exhaustive review of the measurement of physico-chemical properties carried out in the last two or three decades. This would certainly exceed the framework of this book. The electrochemistry of molten salts is not included in this book either, since in my opinion, this topic would need a separate book due to its complexity and wealth of applications. The quantum chemistry and molecular dynamics simulation methods are omitted as well. 

Molecular Dynamics Simulations of Native and Molten Globule States oe o-Lactalbumin in Solution... 

Vatamanu J, Borodin O, Smith GD (2010) Molecular dynamics simulations of atomically flat and nanoporous electrodes with a molten salt electrolyte. Phys Chem ChemPhys 12 170-182... 

Results of Mixtures of 1 1 Molten Salts. We are not aware of any MSA calculation for mixtures of molten salts. One of us has recently completed(24) calculations of the partial structure functions S j(k) for various LiBr-KBr mixtures, for which molecular dynamics simulations were available(25). 

Molecular Dynamics Simulation of the Shear Viscosity of Molten Alkali Halides. 

Conductivity of Molten Alkali Halides from Equilibrium Molecular Dynamics Simulations. 

As the transport properties of molten salts are known to be often sensitive to their liquid structure, the analysis of ionic conductivity would be a powerful tool to attain the structural information. In this study, the ionic conductivities of a molten xZnBr2-(l-x)ABr (A = Li, Na, K) system were measured by means of a conventional ac technique. In addition, the short-range structure and connected xZnBr2 cluster structure of molten xZnBr2-(l -x)ABr (A = Li, Na, K) system was studied by a molecular dynamics simulation. The experimental ionic conductivity measurements and molecular dynamics simulation of molten xZnBr2-(l-x)ABr (A = Li, Na, K) system were undertaken at different compositions and temperatures. We will discuss the conductive behavior of ions from both computational and experimental points. 

Fukushima, K., Okamoto, Y, and Iwadate, Y. (2002) Molecular dynamics simulation on the short-range structure of molten ZnBrj-NaBr and ZnBrj-KBr. J. Non-Cryst. Solids, 312, 428-432. 

Sarou-Kanian, V., Rollet, A.-L., Salanne, M. et al. (2009) Diffusion coefficients and local structure in basic molten fluorides in situ NMR measurements and molecular dynamics simulations. Phys. Chem. Chem. Phys, 11, 11501. 

Molten silica and its mixtures with various other oxides are of central interest in geosciences, silicates that have formed fix>m such melts in the earth crust are very relevant materials. Such melts are also very important for the glass and ceramics industry, and although both of these materials are in their crystalline and amorphous forms in use for many centuries, the understanding of their structure-property relationship on an atomistic level still poses challenging scientific problems. In recent years, important progress has been made possible by atomistic molecular dynamics simulations, and a selection of problems by this method will be presented below. 

Figure 2. Plot of the self-

To generate models for ceria nanoparticles, Sayle and co-workers melted ca. 16,000 atoms of ceria by applying molecular dynamics simulation at high temperatures (7000 °C). The system was then cooled (under MD) to a temperature below its melting point. At a particular point in time, a crystalline seed (with fluorite structure) spontaneously evolved within the molten sea of ions and nucleated crystallisation of the surrounding (molten) atoms, Fig. 5.11. 

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