| name | arguments | returns |
|---|
| equilibrium_constant_from_gibbs_energy | delta_G :float, temp :float|tuple | float |
Compute a reaction's equilibrium constant from its change in Gibbs Free Energy,
at the specified temperature
:param delta_G: Change in Gibbs Free Energy (from reactants to products), in kJ/mol
:param temp: In degrees Kelvin, or in pair format such as (25, C)
:return: The reaction's equilibrium constant
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| name | arguments | returns |
|---|
| gibbs_energy_from_equilibrium_constant | K :float, temp :float|tuple | float |
Compute a reaction's change in its Gibbs Free Energy from its equilibrium constant,
at the specified temperature
:param K: The reaction's equilibrium constant
:param temp: In degrees Kelvin, or in pair format such as (25, C)
:return: The reaction's change in Gibbs Free Energy (from reactants to products),
in kJ/mol
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| name | arguments | returns |
|---|
| gibbs_energy_from_enthalpy_entropy | delta_H, delta_S, temp | float |
Compute the change in Gibbs Free Energy, from Enthalpy and Entropy changes,
at the specified temperature
:param delta_H: The reaction's change in Enthalpy (from reactants to products),
in kJ/mol NOTE it's KILO-Joules
:param delta_S: The reaction's change in Entropy (from reactants to products),
in Joules/(mol·K) NOTE it's Joules, NOT kJ
:param temp: System's temperature, in degree Kelvins
:return: The reaction's change in Free Energy (from reactants to products),
in kJ/mol
|
| name | arguments | returns |
|---|
| enthalpy_from_gibbs_energy | delta_G, delta_S, temp | float |
Compute the change in Enthalpy, from changes in Gibbs Free Energy and in Entropy,
at the specified temperature
:param delta_G: The reaction's change in Gibbs Free Energy (from reactants to products),
in kJ/mol NOTE it's KILO-Joules
:param delta_S: The reaction's change in Entropy (from reactants to products),
in Joules/(mol·K) NOTE it's Joules, NOT kJ
:param temp: System's temperature, in degree Kelvins
:return: The reaction's change in Enthalpy (from reactants to products),
in kJ/mol
|
| name | arguments | returns |
|---|
| entropy_from_gibbs_energy | delta_G, delta_H, temp | float |
Compute the change in Entropy, from changes in the Gibbs Free Energy and in Enthalpy,
at the specified temperature
:param delta_G: The reaction's change in Gibbs Free Energy (from reactants to products),
in kJ/mol NOTE it's KILO-Joules
:param delta_H: The reaction's change in Enthalpy (from reactants to products),
in kJ/mol NOTE it's KILO-Joules
:param temp: System's temperature, in degree Kelvins
:return: The reaction's change in Entropy (from reactants to products),
in J mol-1 K-1 NOTE it's Joules, NOT kJ
|
| name | arguments | returns |
|---|
| extract_thermodynamic_data | temp, K=None, delta_H=None, delta_S=None, delta_G=None | dict |
Given the system temperature, and any combination of thermodynamic data,
verify the consistency of the given data,
derive whatever is missing and can be derived
:param temp: System's temperature, in degree Kelvins
:param K: [OPTIONAL] The reaction's equilibrium constant
:param delta_H: [OPTIONAL] The reaction's change in Enthalpy (from reactants to products),
in kJ/mol NOTE it's KILO-Joules
:param delta_S: [OPTIONAL] The reaction's change in Entropy (from reactants to products),
in J mol-1 K-1 NOTE it's Joules, NOT kJ
:param delta_G: [OPTIONAL] The reaction's change in Gibbs Free Energy (from reactants to products),
in kJ/mol NOTE it's KILO-Joules
:return: A dict with the 4 keys "K", "delta_H", "delta_S", "delta_G";
any value that wasn't passed, or derivable from the others, will be None
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| name | arguments | returns |
|---|
| relative_population_states | delta_molar_energy :float|tuple, temp :float|tuple | |
In the presence of two states with respective energies eps_i and eps_j
(given our knowledge of eps_j-eps_i),
use the Boltzmann distribution to determine the ratio of the populations of those state, N_i/N_j
EXAMPLE: the second state is 6 kJ/mol lower than the first state;
at temp=25 C, the ratio of the populations of the 1st state and the 2nd one is
relative_population_states(delta_molar_energy=-6, temp=25)
:param delta_molar_energy: Molar energy change from state 1 to state 2 (e.g. E2 - E1)
In kJ/mol, or in pair format such as (5000, J_PER_MOL)
:param temp: In degrees Kelvin, or in pair format such as (25, C)
:return: Ratio of the populations of the first state over that of the second one
|