The prediction of density

Piacenza, Guy; Jacob, Guy; Gallo, R.

doi:10.1016/s1874-527x(02)80005-6

Cited by 3 publications

(1 citation statement)

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“…Group methods for thermodynamic prediction are many and varied, ranging from simple addivity of group contributions (such as of group volumes to generate density 33 ) to complex, computer-based schemes 34 which require structural insight in order to select best groups and appropriate interactions. If the simple first order relations discussed above are unsuitable, then resort to these more complex procedures becomes necessary.…”

Section: Group Methodsmentioning

confidence: 99%

Predictive thermodynamics for condensed phases

2005

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Thermodynamic information is central to assessment of the stability and reactivity of materials. However, because of both the demanding nature of experimental thermodynamics and the virtually unlimited number of conceivable compounds, experimental data is often unavailable or, for hypothetical materials, necessarily impossible to obtain. We describe simple procedures for thermodynamic prediction for condensed phases, both ionic and organic covalent, principally via formula unit volumes (or density); our volume-based approach (VBT) provides a new thermodynamic tool for such assessment. These methods, being independent of detailed knowledge of crystal structures, are applicable to liquids and amorphous materials as well as to crystalline solids. Examples of their use are provided.

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Section: Group Methodsmentioning

confidence: 99%