Abstract The thermal equation of state (TEOS) for solids is a mathematic model among pressure, temperature and density, and is essential for geophysical, geochemical, and other high pressure–temperature (high P–T) researches. However, in the last few decades, there has been a growing concern about the accuracy of the pressure scales of the calibrants, and efforts have been made to improve it by either introducing a reference standard or building new thermal pressure models. The existing thermal equation of state,P(V,T) = P(V,T0) + Pth(V,T), consists of an isothermal compression and an isochoric heating, while the thermal pressure is the pressure change in the isochoric heating. In this paper, we demonstrate that, for solids in a soft pressure medium in a diamond anvil cell, the thermal pressure can neither be determined from a single heating process, nor from the thermal pressure of its calibrant. To avoid the thermal pressure, we propose to replace the thermal pressure with a well-known thermal expansion model, and integrate it with the isothermal compression model to yields a Birch–Murnaghan-expansion TEOS model, called VPT TEOS. The predicted pressure of MgO and Au at ambient pressure from Birch–Murnaghan-expansion VPT TEOS model matches the experimental pressure of zero (0) GPa very well, while the pressure prediction from the approximated Anderson PVT TEOS exhibit a big deviation and a wrong trend.
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Modeling mechanochemistry: pressure dependence of Diels–Alder cycloaddition reaction kinetics
We analyze the effect of pressure on the Diels–Alder (D–A) dimerization reactions using Evans–Polanyi (E–P) theory, a thermodynamic analysis of the way in which a perturbation, in this case a hydrostatic pressure, modifies a reaction rate.
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- Award ID(s):
- 2020525
- PAR ID:
- 10535351
- Publisher / Repository:
- RSC
- Date Published:
- Journal Name:
- RSC Mechanochemistry
- ISSN:
- 2976-8683
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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