MEGAT Peng Robinson Demonstration

This repository demonstrates the application of the Peng-Robinson equation of state for calculating molar volume and provides chemical data retrieval functionalities using Streamlit.

Introduction

The Peng-Robinson equation of state is a widely used thermodynamic model for describing the behavior of pure fluids and mixtures. It provides a relationship between pressure, temperature, and molar volume, offering insights into the phase behavior of substances.

Acentric Factor Calculation

The acentric factor $(\omega)$ is a dimensionless quantity used in thermodynamics to characterize the non-ideality of a fluid. It is calculated using the Joback method, which involves the critical properties of the substance. The formula for calculating the acentric factor is as follows:

$\omega = 1 + \left( 1 - \frac{T_b}{T_c} \right)^{\frac{2}{7}} \left(0.480 + 1.574 \frac{T_b}{T_c} + 0.176 \left( \frac{T_b}{T_c} \right)^2 \right) \left( \frac{P_c}{P} \right)^{0.5} $

Peng-Robinson Equation of State

The Peng-Robinson equation of state predicts the molar volume of a substance at given pressure and temperature conditions. It considers the critical properties of the substance, such as critical temperature $((T_c))$, critical pressure $((P_c))$, and acentric factor $((\omega))$. The equation is as follows:

$\ P = \frac{R T}{v - b} - \frac{a}{v(v + b) + b(v - b)} $

Where:

• $P$ is the pressure (bar)
• $T$ is the temperature (K)
• $v$ is the molar volume (m³/mol)
• $R$ is the universal gas constant (J/(mol·K))
• $a$ and $b$ are parameters derived from critical properties and acentric factor

Usage

The Streamlit application provided in this repository allows users to:

1. Retrieve chemical data from the National Institute of Standards and Technology (NIST) database.
2. Perform Peng-Robinson calculations to determine the molar volume of a substance at specified pressure and temperature conditions.

Code Overview

The repository contains the following main components:

• Data Retrieval: Utilizes the NIST API to fetch chemical data based on the selected chemical compound.
• Acentric Factor Calculation: Implements the Joback method to calculate the acentric factor of a substance.
• Peng-Robinson Calculation: Implements the Peng-Robinson equation of state to determine the molar volume of a substance.
• Streamlit Application: Provides a user-friendly interface for chemical data retrieval and Peng-Robinson calculations.

Dependencies

• requests
• numpy
• streamlit
• pandas
• beautifulsoup4
• pillow

Instructions

1. Clone the repository to your local machine.
2. Install the dependencies listed in the requirements.txt file.
3. Run the Streamlit application using the command streamlit run main.py.
4. Navigate through the sidebar to access the desired functionality.

Contributors

• Abu Huzaifah Bidin

License

This project is licensed under the MIT License.