Arithmetic, Computational and Calorimetry Methods for Determining Thermodynamic Energies

 

Often an arithmetic method (e.g., Kharash equation and/or method) is used to estimate the energy content based on structure or empirical formula.  Please see the following reference to help provide background and a procedure for this method of estimating the energy content of metabolites: G. Banfalvi, Biochemical Education 27 (1999) 79-82.

Thermodynamic energies can often be determined computationally through thermochemistry electronic structure methods.   There are a lot of computational programs available that can be used to perform thermochemistry computations.  For simplicity, it is recommended that you start with a simple online molecular calculator, molCalc (http://molcalc.org/).  Also, computational methods are covered at the following link: https://biopchem.education/biopchem/courses/asu-bch-341-fall-2018/computational-biopchem/

Calorimetry, which directly measures the heat of a reaction or process.  Since, we do not have access to an actual calorimeter in this class, please use a bomb calorimetry simulator (Prof. Bertrand’s ‘simulation experiments’: http://web.mst.edu/~gbert/cal/cal.html) and address the question using experimental or simulated bomb calorimetry data.

 

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