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Modelling of Fluid Fragmentation by Molecular Dynamics

Stepanov, Igor (2013) Modelling of Fluid Fragmentation by Molecular Dynamics. MPhil thesis, University of Sheffield.

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In the present work, numerous molecular dynamics simulations of fragmentation of expanding Lennard-Jones (LJ) fluids have been performed. Two types of expansion were considered: that of Holian and Grady, and that of Blink and Hoover. Much larger systems were investigated in comparison with the previous authors (up to 0.54 million particles) and much more initial conditions. The previous authors studied systems with less than 15 000 particles. Statistical and thermal properties of fragments were investigated. The results are compared with simple fragmentation models and it is found that they often do not agree with them in the Blink-Hoover expansion but agree well with the Grady’s model in the Holian-Grady expansion. In this work, the upper part of the binodal and two points on the solid – liquid branches of the phase diagram of the two-dimensional LJ-spline fluid is obtained by Gibbs ensemble Monte Carlo method. This result has been never obtained earlier. LJ-spline (spline approximated to zero) and LJ-cut fluids (with cut off potential) are studied in detail.

Item Type: Thesis (MPhil)
Academic Units: The University of Sheffield > Faculty of Engineering (Sheffield) > Materials Science and Engineering (Sheffield)
Depositing User: Mr Igor Stepanov
Date Deposited: 02 Jul 2013 11:28
Last Modified: 08 Aug 2013 08:53
URI: http://etheses.whiterose.ac.uk/id/eprint/4039

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