New Matrix Data Format
We are excited to announce a new structured format for defining matrix data in the latest update of the package. This enhancement brings clarity, consistency, and better integration for handling thermodynamic models, specifically for NRTL non-randomness parameters.
✨ What's New?
A new standardized structure has been introduced for defining matrix-based parameters like a, b, c, and alpha used in the NRTL model.
📊 Example Entry
STRUCTURE:
- COLUMNS: [No.,Name,Formula,a_i_1,a_i_2,b_i_1,b_i_2,c_i_1,c_i_2,alpha_i_1,alpha_i_2]
- SYMBOL: [None,None,None,a_i_1,a_i_2,b_i_1,b_i_2,c_i_1,c_i_2,alpha_i_1,alpha_i_2]
- UNIT: [None,None,None,1,1,1,1,1,1,1,1]
VALUES:
- [None,None,None,methanol,ethanol,methanol,ethanol,methanol,ethanol,methanol,ethanol]
- [None,None,None,CH3OH,C2H5OH,CH3OH,C2H5OH,CH3OH,C2H5OH,CH3OH,C2H5OH]
- [1,methanol,CH3OH,0,0.300492719,0,1.564200272,0,35.05450323,0,4.481683583]
- [2,ethanol,C2H5OH,0.380229054,0,-20.63243601,0,0.059982839,0,4.481683583,0]OR
STRUCTURE:
- COLUMNS: [No.,Mixture,Name,Formula,a_i_1,a_i_2,b_i_1,b_i_2,c_i_1,c_i_2,alpha_i_1,alpha_i_2]
- SYMBOL: [None,None,None,None,a_i_1,a_i_2,b_i_1,b_i_2,c_i_1,c_i_2,alpha_i_1,alpha_i_2]
- UNIT: [None,None,None,None,1,1,1,1,1,1,1,1]
VALUES:
- [1,methanol|ethanol,methanol,CH3OH,0,0.300492719,0,1.564200272,0,35.05450323,0,4.481683583]
- [2,methanol|ethanol,ethanol,C2H5OH,0.380229054,0,-20.63243601,0,0.059982839,0,4.481683583,0]
- [1,methane|ethanol,methanol,CH3OH,0,0.300492719,0,1.564200272,0,35.05450323,0,4.481683583]
- [2,methane|ethanol,ethanol,C2H5OH,0.380229054,0,-20.63243601,0,0.059982839,0,4.481683583,0]📌 Why It Matters
This format streamlines data integration for multi-component systems and is aligned with modern data-driven thermodynamic modeling. It also simplifies future expansions to support models like UNIQUAC and Wilson.
# REFERENCES
## NRTL-PARAMETERS
DATABOOK-ID: 1
### NRTL Non-randomness parameters-1
TABLE-ID: 4
DESCRIPTION: This table provides the NRTL non-randomness parameters for the NRTL equation.
MATRIX-SYMBOL:
- a
- b
- c
- alpha
STRUCTURE:
- COLUMNS: [No.,Name,Formula,a_i_1,a_i_2,b_i_1,b_i_2,c_i_1,c_i_2,alpha_i_1,alpha_i_2]
- SYMBOL: [None,None,None,a_i_1,a_i_2,b_i_1,b_i_2,c_i_1,c_i_2,alpha_i_1,alpha_i_2]
- UNIT: [None,None,None,1,1,1,1,1,1,1,1]
VALUES
- [None,None,None,methanol,ethanol,methanol,ethanol,methanol,ethanol,methanol,ethanol]
- [None,None,None,CH3OH,C2H5OH,CH3OH,C2H5OH,CH3OH,C2H5OH,CH3OH,C2H5OH]
- [1,methanol,CH3OH,0,0.300492719,0,1.564200272,0,35.05450323,0,4.481683583]
- [2,ethanol,C2H5OH,0.380229054,0,-20.63243601,0,0.059982839,0,4.481683583,0]
### NRTL Non-randomness parameters-2
TABLE-ID: 5
DESCRIPTION: This table provides the NRTL non-randomness parameters for the NRTL equation.
MATRIX-SYMBOL:
- a
- b
- c
- alpha
STRUCTURE:
- COLUMNS: [No.,Mixture,Name,Formula,a_i_1,a_i_2,b_i_1,b_i_2,c_i_1,c_i_2,alpha_i_1,alpha_i_2]
- SYMBOL: [None,None,None,None,a_i_1,a_i_2,b_i_1,b_i_2,c_i_1,c_i_2,alpha_i_1,alpha_i_2]
- UNIT: [None,None,None,None,1,1,1,1,1,1,1,1]
VALUES:
- [1,methanol|ethanol,methanol,CH3OH,0,0.300492719,0,1.564200272,0,35.05450323,0,4.481683583]
- [2,methanol|ethanol,ethanol,C2H5OH,0.380229054,0,-20.63243601,0,0.059982839,0,4.481683583,0]
- [1,methane|ethanol,methanol,CH3OH,0,0.300492719,0,1.564200272,0,35.05450323,0,4.481683583]
- [2,methane|ethanol,ethanol,C2H5OH,0.380229054,0,-20.63243601,0,0.059982839,0,4.481683583,0]
EXTERNAL-REFERENCES:
- url1
- url2