Alkali halides surface dynamics

M., Loppacher, C., Gerber, C., and Giintherodt, H.J. (1998) Dynamic SFM with tme atomic resolution on alkali halide surfaces. Appl. Phys. A, 66, S293-S294. 

The dynamics of the alkaline earth metal reactions with alkali halides appear to closely resemble the exchange reactions of alkali atoms with alkali halides [208, 216, 296] for which no direct energy disposal measurements have been reported. They proceed through a long-lived collision complex which is identified with a well in the reaction potential-energy surface. 

Van Wijk and Seeder s viscosity equation, 91 vapour, density of saturated, 324 specific heat of saturated, 336, 346-7, 359 vapour pressure 226 alignment chart, 271 of aliphatic esters, 286 of alkali halides, 237,243 of benzene, 267 boiling-point method for, 235 in capillary tubes, 367 of carbon, 246 centri fugal force, effect of, on 292 constant, 335, 341 over curved surface, 366 determination of, 227-47 dew-point method, 241 of dibasic acids, 243 dynamical method, 235 effusion method, 241. electrification, effect of on, 238, 375 of elements 257 of esters, 250 f., 286 of fusible metal, 230 in... 

The first indications that certain systems might violate the phase rule came from computer simulations of small clusters of atoms. A number of studies revealed clearly defined solid-like and liquid-like forms [5-14]. These embraced both molecular dynamics and Monte Carlo simulations, and explored a variety of clusters. These included several based on atomic models with interparticle Lennard-Jones forces, which mimic rare gas clusters rather well. There were also models of alkali halide clusters. Hence, the existence of solid and liquid forms for such small systems seemed not only plausible but general, not restricted to any one kind of system. Shortly after these studies appeared, another, of a 55-atom cluster with Lennard-Jones interparticle forces, showed not only solid and liquid forms but also a form in which the surface of the cluster (with icosahedral structure) is liquid... 

The study of alkali atom reactions with halogen-containing molecules comprises much of the history of reactive scattering in molecular beams. The broad features of the reaction dynamics and their relation to the electronic structure of the potential energy surface are well understood.2 The reaction is initiated by an electron jump transition in which the valence electron of the alkali atom M is transferred to the halogen-containing molecule RX. Subsequent interaction of the alkali ion and the molecule anion, in the exit valley of the potential surface, leads to an alkali halide product molecule MX. 

The next phase for the theorists in connection with this work lies in predictions of helium atom scattering intensities associated with surface phonon creation and annihilation for each variety of vibrational motion. In trying to understand why certain vibrational modes in these similar materials appear so much more prominently in some salts than others, one is always led back to the guiding principle that the vibrational motion has to perturb the surface electronic structure so that the static atom-surface potential is modulated by the vibration. Although the polarizabilities of the ions may contribute far less to the overall binding energies of alkali halide crystals than the Coulombic forces do, they seem to play a critical role in the vibrational dynamics of these materials. 

Soluble salt flotation occurs in saturated solution in which the salt crystal surface is in dynamic balance between crystallization and dissolution, making it difficult to examine the interfacial properties using traditional experimental measures. In this regard, the water structure at selected alkali halide salt surfaces has been studied using MD simulation. Equilibrium surface charge signs for these salt minerals in saturated solution have been calculated by considering the ion hydration and water dipole distribution at salt-saturated brine interfaces, and the results are compared with... 

In this chapter the surface chemistry of selected nonsulflde flotation systems, including soluble alkali halide salts, phyllosilicates, quartz, and some naturally hydrophobic minerals, were studied using MD simulation. Issues such as water structure and dynamics, solution chemistry, interfacial water structure, and adsorption states for surfactants and macromolecules were examined. It is clear that MD simulation has been validated as a very useful tool to study the surface chemistry of certain flotation systems. As a complement to experimental studies, MD simulation analysis provides further information and understanding at the atomic level to issues such as water structure, particle dynamics, solution viscosities, mineral surface wetting characteristics, surface charge, and adsorption states. A wide application of MD simulation in the study of mineral surface chemistry is expected to have a significant impact on further advances in flotation technology. 

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