Thermodynamic analysis of the classical lattice-hole model of liquids
Source abstract
Abstract
Abstract A complete thermodynamic analysis of the classical 2-parameter lattice-hole model of liquids is presented. To our knowledge, no such analysis was available before. It is shown that the model depicts a van der Waals like behavior. The calculated phase diagram features a coexistence line between a condensed and a gas phases ending at a critical point. The model is not able to describe a transition between two condensed phases such as melting. Model parametrization to simulate an archetypal fragile glass forming liquid, the ortho-terphenyl, reveals an only qualitative/semi-quantitative agreement with available experimental information. The extreme simplicity of this 2-parameter model restricts its ability to describe a real liquid. Taking into account the existence of a volume difference between a hole and a molecule, inserting a temperature and pressure dependencies of the physical parameters and allowing the energy parameter to depend on the hole concentration are the most promising modeling options.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Material Dynamics and Properties · Theoretical and Computational Physics · Phase Equilibria and Thermodynamics
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References (49)
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