removing useless spaces
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170
temp.py
170
temp.py
@ -8,97 +8,97 @@ from tkinter import ttk
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def reaction(cation) :
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"""
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Génération de la réaction de complexation
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:cation: cation metallique complexé
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"""
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complexation = chemistry.Reaction({'Y4-': 1, cation: 1}, {complexes[cation]: 1}) # reaction
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return complexation
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def constante_formation(cation):
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"""
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Calcul de la constante de formation du complexe
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:cation: cation metallique complexé
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"""
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Kf = 10 ** float(constante[cation])
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return Kf
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def coeff_distri_ligand(pH):
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"""
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Calcul du coefficient de distribution alpha ligand
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:pH: acidite de la solution titree
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"""
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"""
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Ka_EDTA = [10**-2, 10**-2.7, 10**-6.16, 10**-10.26] # liste des constantes d'acidite de l'EDTA (de Ka1 a Ka4)
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parametre = 1 # denominateur definition aplha ligand
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for i in range(1, len(Ka_EDTA)) :
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cste_multiplicative = prod(Ka_EDTA[-i:])
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parametre += 10**(i*-pH) / cste_multiplicative # termes en [H3O+] divisee par produits de Ka_EDTA
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alpha_ligand = 1 / parametre
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return alpha_ligand
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def cste_formation_pH(cation, pH):
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"""
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Calcul de la constante d'equilibre de formation du complexe [MEDTA] modulee par le pH
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:Kf: constante de formation du complexe [MEDTA]
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:pH: acidite de la solution titree
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"""
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Kf = constante_formation(cation)
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alpha_ligand = coeff_distri_ligand(pH)
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Kf_pH = Kf * alpha_ligand
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return Kf_pH
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def volume_eq(conc_init_metal, V_metal, conc_ligand):
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"""
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Calcul du volume equivalent
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:conc_init_metal: concentration initial en solution titree
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:V_metal: volume initial de solution titree
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:conc_ligand: concentration initial en ligand
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"""
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volume_eq = (conc_init_metal * V_metal) / conc_ligand
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return volume_eq
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def volume_ligand(conc_init_metal, V_metal, conc_ligand):
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"""
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Calcul de la gamme de volumes d'EDTA ajoutés
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:conc_init_metal: concentration initiale en solution titrée
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:V_metal: volume initial de solution titrée
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:conc_ligand: concentration initiale en ligand
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"""
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V_ligand_actuel = 0 # debut titrage
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V_ligand_step = 0.1 #intervalle de volume titrant entre chaque mesure
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V_equivalence = volume_eq(conc_init_metal, V_metal, conc_ligand)
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@ -108,18 +108,18 @@ def volume_ligand(conc_init_metal, V_metal, conc_ligand):
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nbre_V_ligand = round(V_ligand_stop, 1) * 10 # nombre de mesures
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for i in range(int(nbre_V_ligand) + 1): # remplissage liste des volumes titrant utilises
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V_ligand.append(round(V_ligand_actuel, 1)) # on a claqué le round car les valeurs de i n'étaient pas entieres, et la boucle if ne tombait alors jamais sur le cas de l'équivalence
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V_ligand_actuel += V_ligand_step
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return V_ligand
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def _logM(V_ligand, conc_init_metal, V_metal, conc_ligand, cation, pH, Kf):
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"""
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Calcul des valeurs de pM = -logM
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:conc_init_metal: concentration initiale en solution titrée
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:V_metal: volume initial de solution titrée
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@ -127,150 +127,150 @@ def _logM(V_ligand, conc_init_metal, V_metal, conc_ligand, cation, pH, Kf):
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:cation: cation metallique complexé
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:pH: acidite de la solution titree
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:Kf: constante de formation du complexe [MEDTA]
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"""
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pM =[]
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V_equivalence = volume_eq(conc_init_metal, V_metal, conc_ligand)
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for i in V_ligand : # calcul titrage
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if i < V_equivalence: # avant equivalence
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M = conc_metal_anteeq(conc_init_metal, V_metal, conc_ligand, i)
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pM.append(-log10(M))
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elif i == V_equivalence: # a equivalence
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M = conc_metal_eq(conc_init_metal, V_metal, conc_ligand, i, cste_formation_pH(cation, pH))
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tk.Label(interface, text="Volume équivalent (mL) = %.2f" % i).grid(row=9, columnspan=2) # affichage du volume équivalent
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tk.Label(interface, text="pM = %.2f" % -log10(M)).grid(row=10, columnspan=2) # affichage du pM à l'équivalence
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pM.append(-log10(M))
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elif i > V_equivalence: # apres equivalence jusqu'a 2*volume_eq
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M = conc_metal_posteq(conc_init_metal, V_metal, conc_ligand, i, Kf)
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pM.append(-log10(M))
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return pM
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def conc_metal_anteeq(conc_init_metal, V_metal, conc_ligand, V_ligand):
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"""
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Calcul de la concentration en metal à l'équilibre avant équivalence en considérant la dilution
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:conc_init_metal: concentration initiale en solution titrée
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:V_metal: volume initial de solution titrée
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:conc_ligand: concentration initiale en ligand
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:V_ligand: volume de ligand (titrant) ajouté
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"""
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V_tot = V_metal * 10**-3 + V_ligand * 10**-3
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M_1 = (conc_init_metal * V_metal * 10**-3 - conc_ligand * V_ligand* 10**-3 ) / V_tot
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V_tot = V_metal * 10**-3 + V_ligand * 10**-3
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M_1 = (conc_init_metal * V_metal * 10**-3 - conc_ligand * V_ligand* 10**-3 ) / V_tot
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return M_1
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def conc_metal_eq(conc_init_metal, V_metal, conc_ligand, V_ligand, Kf_pH):
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"""
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Calcul de la concentration en métal a l'équilibre à équivalence en considérant la dilution
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:conc_init_metal: concentration initial en solution titree
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:V_metal: volume initial de solution titree
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:conc_ligand: concentration initial en ligand
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:V_ligand: volume de ligand (titrant) ajoute
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:Kf_pH: constante d'equilibre de formation du complexe [MEDTA] modulee par le pH
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"""
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V_tot = V_metal * 10**-3 + V_ligand* 10**-3 # volume total de la solution
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M_2 = sqrt((conc_init_metal * V_metal * 10**-3) / (Kf_pH * V_tot))
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return M_2
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def conc_metal_posteq(conc_init_metal, V_metal, conc_ligand, V_ligand, Kf_pH):
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"""
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Calcul de la concentration en metal a l'equilibre apres equivalence en considerant la dilution
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:conc_init_metal: concentration initial en solution titree
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:V_metal: volume initial de solution titree
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:conc_ligand: concentration initial en ligand
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:V_ligand: volume de ligand (titrant) ajoute
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:Kf_pH: constante d'equilibre de formation du complexe [MEDTA] modulee par le pH
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"""
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M_3 = (conc_init_metal * V_metal * 10**-3) / (Kf_pH * (conc_ligand * V_ligand* 10**-3 - conc_init_metal * V_metal * 10**-3))
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return M_3
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def get_values():
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"""
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Récupération des données introduites par l'utilisateur via l'interface tkinter et création de la courbe de titrage
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"""
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cation = valeur_actuelle.get()
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conc_init_metal = float(d2.get())
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conc_ligand = float(d3.get())
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V_metal = float(d4.get())
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pH = float(d5.get())
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courbe = graphique(cation, conc_init_metal, conc_ligand, V_metal, pH) # courbe de titrage complexométrique
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plot = FigureCanvasTkAgg(courbe, master=interface)
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plot.draw()
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plot.get_tk_widget().grid(row=12, columnspan=2)
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tk.Label(interface, text=reaction(cation)).grid(row=8, columnspan=2) # affichage réaction
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def graphique(cation, conc_init_metal, conc_ligand, V_metal, pH):
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def graphique(cation, conc_init_metal, conc_ligand, V_metal, pH):
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"""
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Mise en graphique
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:cation: cation metallique complexé
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:conc_init_metal: concentration initiale en solution titrée
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:conc_ligand: concentration initiale en ligand
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:V_metal: volume initial de solution titrée
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:pH: acidite de la solution titree
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"""
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fig = Figure(figsize=(4,5)) # affichage du graphique
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ax = fig.add_subplot() # génération de graphique
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V_ligand = volume_ligand(conc_init_metal, V_metal, conc_ligand)
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Kf = constante_formation(cation)
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# caractéristiques du graphique
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ax.plot(V_ligand, _logM(V_ligand, conc_init_metal, V_metal, conc_ligand, cation, pH, Kf), "tab:purple")
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ax.set_xlabel("Volume EDTA ajouté en mL")
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ax.set_ylabel("pM")
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ax.set_title("Courbe de titrage complexométrique")
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return fig
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with open('complexes_MEDTA.txt', newline='') as csvfile:
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return fig
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with open('complexes_MEDTA.txt', newline='') as csvfile:
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liste1 = csv.reader(csvfile)
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complexes = dict(liste1) # dictionnaire reliant cation et complexe cation-EDTA
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with open('logKf_EDTA.txt', newline='') as csvfile:
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liste2 = csv.reader(csvfile)
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constante = dict(liste2) # dictionnaire reliant cation et Kf cation-EDTA
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""" Interface tkinter """
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interface = tk.Tk() # fenêtre du programme
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@ -285,7 +285,7 @@ tk.Label(interface, text="vol. solution metallique (mL): ").grid(row=3)
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tk.Label(interface, text="pH : ").grid(row=4)
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# scroll to choose : choix de cation métallique à titrer
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choix_d1 = constante.keys()
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choix_d1 = constante.keys()
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valeur_actuelle = tk.StringVar(interface)
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valeur_actuelle.set("Xy+")
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ions_metalliques = tk.OptionMenu(interface, valeur_actuelle, *choix_d1)
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@ -311,4 +311,4 @@ interface.rowconfigure(5, minsize=30) # espaces vides entre en dessou et au dess
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interface.rowconfigure(7, minsize=30)
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interface.rowconfigure(11, minsize=30)
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interface.mainloop() # fin de l'exécution du programme via tkinter
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interface.mainloop() # fin de l'exécution du programme via tkinter
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