# 🧪 PHCAL: pH Calculation 🤖
### Comprehensive Analysis of Acid-Base Equilibria Using MBE, CBE, and PBE
This package provides codes for the paper "Comprehensive Analysis of Acid-Base Equilibria Using MBE, CBE, and PBE". It includes tools to calculate pH values for various acid-base systems using Charge Balance Equation (CBE) and Proton Balance Equation (PBE) methods.
📄 Want to read the paper? [**Click here**](https://phcal.ericxin.eu/doc/doc.pdf)
🌐 Prefer the online version? [**Click here**](https://phcal.ericxin.eu)
## Usage Examples
### Example 1: Calculation of 0.01 M HCl
**Charge Balance Equation (CBE) Calculation**
```python
from phcal import CBE_Inert, CBE_calc
HCl = CBE_Inert(charge=-1, conc=0.01)
pH = CBE_calc(HCl)
pH.pH_calc()
print(pH.pH)
```
**Proton Balance Equation (PBE) Calculation**
```python
from phcal import PBE_Inert, PBE_calc
HCl = PBE_Inert(conc=0.01, proton=1, proton_ref=1)
# HCl = PBE_Acid(conc=0.01, Ka=100000, proton=1, proton_ref=1)
calc = PBE_calc(HCl)
calc.pH_calc()
print(calc.pH)
```
### Example 2: Calculation of 0.01 M (NH4)2(HPO4)
**Charge Balance Equation (CBE) Calculation**
```python
from phcal import CBE_Acid, CBE_calc
NH4 = CBE_Acid(charge=1, conc=0.01*3, pKa=9.25)
pKa = [1.97, 6.82, 12.5]
P = CBE_Acid(charge=0, conc=0.01, pKa=pKa)
pH = CBE_calc(NH4, P)
pH.pH_calc()
print(pH.pH)
```
**Proton Balance Equation (PBE) Calculation**
```python
from phcal import PBE_Acid, PBE_calc
NH4 = PBE_Acid(conc=0.01 * 3, pKa=9.25, proton=1, proton_ref=1)
pKa = [1.97, 6.82, 12.5]
P = PBE_Acid(conc=0.01, pKa=pKa, proton=3, proton_ref=0)
calc = PBE_calc(NH4, P)
calc.pH_calc()
print(calc.pH)
```
## Contact
If you have any questions or suggestions, please feel free to contact me at [me@ericxin.eu](mailto:me@ericxin.eu).
## License
This project is licensed under the MIT License. See the [LICENSE](LICENSE) file for details.
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"description": "# \ud83e\uddea PHCAL: pH Calculation \ud83e\udd16\n### Comprehensive Analysis of Acid-Base Equilibria Using MBE, CBE, and PBE\n\nThis package provides codes for the paper \"Comprehensive Analysis of Acid-Base Equilibria Using MBE, CBE, and PBE\". It includes tools to calculate pH values for various acid-base systems using Charge Balance Equation (CBE) and Proton Balance Equation (PBE) methods.\n\n\ud83d\udcc4 Want to read the paper? [**Click here**](https://phcal.ericxin.eu/doc/doc.pdf)\n\n\ud83c\udf10 Prefer the online version? [**Click here**](https://phcal.ericxin.eu)\n\n## Usage Examples\n\n### Example 1: Calculation of 0.01 M HCl\n\n**Charge Balance Equation (CBE) Calculation**\n\n```python\nfrom phcal import CBE_Inert, CBE_calc\n\nHCl = CBE_Inert(charge=-1, conc=0.01)\npH = CBE_calc(HCl)\npH.pH_calc()\n\nprint(pH.pH)\n```\n\n**Proton Balance Equation (PBE) Calculation**\n\n```python\nfrom phcal import PBE_Inert, PBE_calc\nHCl = PBE_Inert(conc=0.01, proton=1, proton_ref=1)\n# HCl = PBE_Acid(conc=0.01, Ka=100000, proton=1, proton_ref=1)\ncalc = PBE_calc(HCl)\ncalc.pH_calc()\nprint(calc.pH)\n```\n\n### Example 2: Calculation of 0.01 M (NH4)2(HPO4)\n\n**Charge Balance Equation (CBE) Calculation**\n```python\nfrom phcal import CBE_Acid, CBE_calc\nNH4 = CBE_Acid(charge=1, conc=0.01*3, pKa=9.25)\npKa = [1.97, 6.82, 12.5]\nP = CBE_Acid(charge=0, conc=0.01, pKa=pKa)\n\npH = CBE_calc(NH4, P)\npH.pH_calc()\n\nprint(pH.pH)\n```\n\n**Proton Balance Equation (PBE) Calculation**\n```python\nfrom phcal import PBE_Acid, PBE_calc\n\nNH4 = PBE_Acid(conc=0.01 * 3, pKa=9.25, proton=1, proton_ref=1)\npKa = [1.97, 6.82, 12.5]\nP = PBE_Acid(conc=0.01, pKa=pKa, proton=3, proton_ref=0)\ncalc = PBE_calc(NH4, P)\ncalc.pH_calc()\n\nprint(calc.pH)\n```\n\n## Contact\n\nIf you have any questions or suggestions, please feel free to contact me at [me@ericxin.eu](mailto:me@ericxin.eu).\n\n## License\n\nThis project is licensed under the MIT License. See the [LICENSE](LICENSE) file for details.\n",
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