Thermaldynamically or kinetically stable?

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SUMMARY

This discussion focuses on the challenges of determining thermodynamic and kinetic stability for specific compounds, particularly dihydrogen phosphites such as NH4H2PO3 and KH2PO3. Users emphasize the importance of calculating free energy, enthalpy, and entropy, noting that traditional resources often lack sufficient data. Recommendations include utilizing Barin's Thermochemical Properties of Inorganic Substances and Lange's Handbook of Chemistry for relevant thermodynamic values. The conversation highlights the necessity of experimental and simulation methods to obtain detailed energy and entropy information for these compounds.

PREREQUISITES
  • Understanding of thermodynamic principles, including free energy, enthalpy, and entropy.
  • Familiarity with experimental methods for measuring thermodynamic properties.
  • Knowledge of computational simulations for thermodynamic analysis.
  • Access to thermochemical reference materials, such as Barin's and Lange's handbooks.
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  • Research experimental techniques for measuring enthalpy and entropy of dihydrogen phosphites.
  • Learn about computational methods for simulating thermodynamic properties of new compounds.
  • Explore Barin's Thermochemical Properties of Inorganic Substances for specific data on phosphites.
  • Investigate Lange's Handbook of Chemistry for additional thermodynamic values relevant to fertilizers.
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Chemists, materials scientists, and researchers focused on thermodynamic properties of inorganic compounds, particularly those working with fertilizers and phosphites.

solidacid
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hi
I have a question about thermodynamic and kinetic stabiliy. for the general materials we can calculate the free energy and k for evaluation of thermaldynamical and kinetical stabiliy. however, for some strange compond, it is impossible to find the enthalpy and entropy to calculate the fre energy.

so could someone give me a advice to solve this problem?

thank you
!
 
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Can you be more specific, if you're talking about a certain compound? Maybe someone here has experience working in that area.

There are two ways to get detailed energy and entropy information about a new compound: perform experiments and run simulations.
 
Mapes said:
Can you be more specific, if you're talking about a certain compound? Maybe someone here has experience working in that area.

There are two ways to get detailed energy and entropy information about a new compound: perform experiments and run simulations.

Thanks a lot.
my material is dihydrogen phosphites e.g. NH4H2PO3 and KH2PO3. Phosphites are widely used as furtilizers, so few people are interested to their thermo properties. Even I checked several physical chemistry handbooks while no useful information was found. :(

could you give me more detials how to get the entropy or free energy information?
 
Try Barin's Thermochemical properties of inorganic substances (H=-1568 kJ/mol, S=134.9 J/mol-K for potassium dihydogen phosphate) and Lange's Handbook of Chemistry (H=-1445 kJ/mol, S=152.0 J/mol-K for ammonium dihydogen phosphate).
 

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