March 2013
Intermediate to advanced
406 pages
14h 48m
English
Content preview from Perturbation Theories for the Thermodynamic Properties of Fluids and Solids
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46 Perturbation Theories for Fluids and Solids
3.4 SOME TECHNICAL DETAILS
3.4.1 N
UMBER OF PARTICLES
If we are dealing with noncrystalline systems, the number of particles to be used in the
simulation is arbitrary, without other limitations that the fact that a too small number
of particles will give inaccurate estimates of the thermodynamic properties and a too
great number of particles will result in an enormous increase in computational time
without necessarily increasing significantly the accuracy.
In contrast, in the simulation of crystalline solids, the number of particles to be
used is regulated by the crystalline structure, because otherwise a defective solid will
result. Thus, for example, the face center cubic (fcc) structure is determined ...
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