摘要:

A visualizaton and animation capability has been extended to provide insights into the short time dynamics in atomic liquids. Non-Equilibrium Molecular Dynamics shear flow simulations have been carried out in several isotopically substituted Lennard-Jones liquids for four shear rates. The results of these simulations have been visualized and animated to show the computed trajectories of selected atoms and the variation in their local environment in a sheared systems. Linear ordering along the direction of shear is seen at the highest shear rate. This ordered structure is inclined in the plane normal to the shear direction. The local environments about chosen atoms are observed to undergo extensive deviation from a spherical shape.

ISSN:0031-9104    

DOI:10.1080/00319109708030574

出版商:Taylor & Francis Group    

年代:1997

数据来源: Taylor

摘要:

Isobaric VLE are measured at 200, 500 and 706 mm Hg for ten liquid phase compositions spread evenly over the entire mole fraction range using a Swietoslawski type ebullimeter. The bubble temperature (t) - liquid phase mole fraction(x) data collected are found to be well represented by the Wilson model.

ISSN:0031-9104    

DOI:10.1080/00319109708030575

出版商:Taylor & Francis Group    

年代:1997

数据来源: Taylor

摘要:

It was found that the changes in the values of the mean least intermolecular distances with increasing concentration of the solution of 2-methyl-2-propanol in carbon tetrachloride were not linear. Within the range of low concentrations,i.e.from 0.07–0.08 molar fraction, a local minimum of the values of the mean least intermolecular distance was found to cccur. This value remains stable within the range from 0.1 to 0.6 molar fraction, and then decreases to the minimum value for pure 2-methyl-2-propanol. The results obtained in this work confirm the specific structural properties of the solution in the lower concentration range.

ISSN:0031-9104    

DOI:10.1080/00319109708030576

出版商:Taylor & Francis Group    

年代:1997

数据来源: Taylor

摘要:

A model of ionic interactions accounting for ionic polarizability through electrostatic and shell deformation dipoles is developed for applications to molten iron trichloride and its mixtures with alkali chlorides in the acidic range of composition. The main focus is on (i) bond lengths and bond angles in molecular clusters as possible precursors of local structures in melts, and (ii) stability of local structures against fluctuations into ionized states. The determination of the ionic interactions is based on structural properties of the neutral monomer and dimer in the vapour phase, in parallel with, and using some input from, our earlier study of aluminium trichloride. The model is used to study the structure of charge-carrying clusters obtained from the monomer ((FeCl4)−and (FeCl2)+) and from the dimer ((Fe2Cl7)−and (Fe2Cl5)+); it is also tested through calculations of the vibrational frequencies of the various clusters. The role of the metal ion polarizability is discussed with regard to FeCl3and Fe2Cl6. Comparisons with data from experiment and from molecular orbital calculations are presented.

ISSN:0031-9104    

DOI:10.1080/00319109708030577

出版商:Taylor & Francis Group    

年代:1997

数据来源: Taylor

摘要:

From density and viscosity measurements excess volumes,VE, excess viscosities,nE, and excess free energies of activation for viscous flow,G*E, have been determined at 298.15 and 313.15 K for the binary mixtures of a halogenated (Cl, Br) benzene or cyclohexane with 2-butanol. The results show the influence of both the type of cyclic system and the halogen atom over the self-association of the 2-butanol.VEpresents predominant positive values, only showing negative ones with aromatic derivatives at 298.15 K in a small zone. FornEandG*E, all mixtures present negative values over the whole composition range at two temperatures.

ISSN:0031-9104    

DOI:10.1080/00319109708030578

出版商:Taylor & Francis Group    

年代:1997

数据来源: Taylor

摘要:

Isobaric vapour-liquid equilibrium data are measured at 200, 500 and 705 mm Hg at ten compositions, spread evenly, over the entire mole fraction range. The composition vs. boiling point (x-t) data are found to be well represented by the Wilson model. The optimum Wilson parameters are used to calculate the vapour phase compositions, activity coefficients and the excess Gibbs free energies.

ISSN:0031-9104    

DOI:10.1080/00319109708030579

出版商:Taylor & Francis Group    

年代:1997

数据来源: Taylor

摘要:

The Nernst-Einstein relation between electron mobility and diffusion is employed together with very recent measurements of Klosset al.on strongly coupled tungsten plasma, to throw light on the effective valence of W as the thermodynamic state is varied.

ISSN:0031-9104    

DOI:10.1080/00319109708030580

出版商:Taylor & Francis Group    

年代:1997

数据来源: Taylor

摘要:

This is a scanned image of the original Editorial Board page(s) for this issue.

ISSN:0031-9104    

DOI:10.1080/00319109708030573

出版商:Taylor & Francis Group    

年代:1997

数据来源: Taylor