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Manuscript Title: Simulation of chemical profiles during electrotransport.
Authors: D.L. Olson, J.L. Blough, T.S. Lakshmanan, D.A. Rigney
Catalogue identifier: ACIA_v1_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 5(1973)430
Programming language: Fortran.
Computer: IBM 370/165.
Operating system: HASP/OS270.
RAM: 31K words
Word size: 32
Keywords: Solid state physics, Electrotransport, Electromigration, Electrodiffusion, Chemical profile, Capillary-reservoir Technique, Metals liquid, Transport properties.
Classification: 7.9.

Nature of problem:
The chemical profiles resulting from electrotransport segregation of the components of a liquid binary alloy are simulated through a repetitive calculation based on the concept of competitive transfer of momentum. The simulation is designed for the experimental capillary- reservoir configuration and has produced chemical profiles which are in agreement with experimental results. The simulation is useful in the selection of alloy systems for study and in making proper adjustments in the experimental parameters to guarantee measureable results. The agreement between simulated and experimental results suggests support for Epstein-Paskin model for electrotransport in liquid alloys.

Solution method:
A single closed end capillary tube is divided into NPART zones. The accumulation of an alloy component in each of the zones is calculated for each small time interval by calculating the divergence of the flux, and the accumulation is followed for as many time intervals as is necessary to simulate the length of a particular experimental run. The composition profile is printed after each minute of simulation.

Unusual features:
The alloy composition of the zones after one simulation can be directly used as input for a namelist of another simulation and so on. The flux at each of the interfaces between the zones and the change in the alloy composition in the entire capillary tube are also printed after each minute of simulation. These quantities are useful for electrotransport analytical techniques.

Running time:
The running time depends on the number of time intervals that are calculated; for less than 108,000 1/6-second time intervals (five hour simulation) the average is about two minutes.