Salt structural dynamics

Molecular Dynamics Calculations of Molten Salt Structures... 

Bottero, J.Y, Tchoubar, D., Amaud, M. and Quienne, P. (1991). Partial hydrolysis of ferric nitrate salt. Structural investigation by dynamic light scattering and small angle X-ray scattering. Langmuir, 7,1365-1369. 

Table 3.7 Molten salt structural data from computer simulations Monte Carlo (MC) or molecular dynamics (MD)...

A molten-salt reactor system requires structural materials which will effectively resist corrosion by the fluoride salt mixtures utilized in the core and blanket regions. Evaluation tests of various materials in fluoride salt systems have indicated that nickel-base alloys are, in general, superior to other commercial alloys for the containment of these salts under dynamic flow conditions. In order to select the alloy best suited to this application, an extensi e program of corrosion tests was carried out on the available commercial nickel-base alloys, particularly Inconel, which typifies the chromium-containing alloys, and Hastclloy B, which is representative of the molybdenum-containing alloys. 

I. Lerche and J. J. O Brien, eds.. Dynamical Geology of Salt and Related Structures, Academic Press, Inc., Orlando, Pla., 1987. 

The use of computer simulations to study internal motions and thermodynamic properties is receiving increased attention. One important use of the method is to provide a more fundamental understanding of the molecular information contained in various kinds of experiments on these complex systems. In the first part of this paper we review recent work in our laboratory concerned with the use of computer simulations for the interpretation of experimental probes of molecular structure and dynamics of proteins and nucleic acids. The interplay between computer simulations and three experimental techniques is emphasized (1) nuclear magnetic resonance relaxation spectroscopy, (2) refinement of macro-molecular x-ray structures, and (3) vibrational spectroscopy. The treatment of solvent effects in biopolymer simulations is a difficult problem. It is not possible to study systematically the effect of solvent conditions, e.g. added salt concentration, on biopolymer properties by means of simulations alone. In the last part of the paper we review a more analytical approach we have developed to study polyelectrolyte properties of solvated biopolymers. The results are compared with computer simulations. 

Since some structural and dynamic features of w/o microemulsions are similar to those of cellular membranes, such as dominance of interfacial effects and coexistence of spatially separated hydrophilic and hydrophobic nanoscopic domains, the formation of nanoparticles of some inorganic salts in microemulsions could be a very simple and realistic way to model or to mimic some aspects of biomineralization processes [216,217]. 

Molecular dynamics and Monte Carlo simulations have been extensively applied to molten salts since 1968 to study structure, thermodynamic properties, and dynamic properties from a microscopic viewpoint. Several review papers have been published on computer simulation of molten salts. " Since the Monte Carlo method cannot yield dynamic properties, MD methods have been used to calculate dynamic properties. 

Mixtures of zinc salts of aliphatic and aromatic carboxylic acids confer antireversion characteristics with improvements in dynamic properties. Their efficiency is dependent upon the fatty acid chain length and structure. 

The sense of diastereoselectivity in the dynamic kinetic resolution of 2-substi-tuted / -keto esters depends on the structure of the keto ester. The ruthenium catalyst with atropisomeric diphosphine ligands (binap, MeO-biphep, synphos, etc.) induced syn-products in high diastereomeric and enantiomeric selectivity in the dynamic kinetic resolution of / -keto esters with an a-amido or carbamate moiety (Table 21.21) [119-121, 123, 125-127]. In contrast to the above examples of a-amido-/ -keto esters, the TsOH or HC1 salt of /l-keto esters with an a-amino unit were hydrogenated with excellent cwti-selectivity using ruthenium-atropiso-... 

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