Hazra, Bodhisatwa (2024) Experimental and molecular simulation of carbon dioxide solubility in hexadecane at varying pressures and temperatures. Chemical Engineering Journal, 502.

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Abstract

CO2-EOR can make underground storage efforts possible, addressing both energy demands and climate issues. This study establishes an in-situ method to measure the degree of CO2 solubility in hexadecane in a wide range of P-T conditions. CO2 and hexadecane with known volumes were mixed in silica capillaries and examined by Raman spectroscopy after reaching an equilibrium at certain P-T condition to establish a relationship between mole fraction of CO2 in hexadecane and ratio of Raman peak area. Results showed that solubility of CO2 decreases with increasing temperature and increases with pressure. Complementing the experimental data, hybrid grand canonical Monte Carlo/molecular dynamics (GCMC/MD) simulations were performed to study the swelling effect of CO2/hexadecane system and the diffusion of CO2 within hexadecane. Simulation results were validated against Raman spectroscopy and previously published CO2 solubility data, as well as a genetic algorithm-based (GA) predictive model, all matching with high accuracy and conforming each other. Based on molecular simulation results, the necessity of accounting for volumetric changes in solubility calculations to enhance the accuracy of predictive models in similar systems was revealed. Additionally, in contrast to temperature, the effect of pressure on the diffusion coefficient remains relatively minimal. Ultimately, this study provides solutions for in-situ probing techniques to determine the solubility of various fluids in a wide range of P-T conditions, processes supporting CO2-EOR and carbon storage operations underground.

Item Type:	Article
Subjects:	Non Coal Ventilation, Fire Gallery and Metallurgy
Divisions:	UNSPECIFIED
Depositing User:	Mr. B. R. Panduranga
Date Deposited:	07 May 2025 04:44
Last Modified:	07 May 2025 04:44
URI:	http://cimfr.csircentral.net/id/eprint/2803

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