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Title:
Molecular structural order and anomalies in liquid silica
Authors:
Shell, M. Scott; Debenedetti, Pablo G.; Panagiotopoulos, Athanassios Z.
Affiliation:
AA(Department of Chemical Engineering, Princeton University, Princeton, New Jersey 08544), AB(Department of Chemical Engineering, Princeton University, Princeton, New Jersey 08544), AC(Department of Chemical Engineering, Princeton University, Princeton, New Jersey 08544)
Publication:
Physical Review E, vol. 66, Issue 1, id. 011202 (PhRvE Homepage)
Publication Date:
07/2002
Origin:
APS
PACS Keywords:
Structure of liquids, Thermal properties of liquids: heat capacity thermal expansion etc., Diffusion and ionic conduction in liquids
DOI:
10.1103/PhysRevE.66.011202
Bibliographic Code:
2002PhRvE..66a1202S

Abstract

The present investigation examines the relationship between structural order, diffusivity anomalies, and density anomalies in liquid silica by means of molecular dynamics simulations. We use previously defined orientational and translational order parameters to quantify local structural order in atomic configurations. Extensive simulations are performed at different state points to measure structural order, diffusivity, and thermodynamic properties. It is found that silica shares many trends recently reported for water [J. R. Errington and P. G. Debenedetti, Nature 409, 318 (2001)]. At intermediate densities, the distribution of local orientational order is bimodal. At fixed temperature, order parameter extrema occur upon compression: a maximum in orientational order followed by a minimum in translational order. Unlike water, however, silica's translational order parameter minimum is broad, and there is no range of thermodynamic conditions where both parameters are strictly coupled. Furthermore, the temperature-density regime where both structural order parameters decrease upon isothermal compression (the structurally anomalous regime) does not encompass the region of diffusivity anomalies, as was the case for water.
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