Effect of Crosslinker Concentration on Polyacrylic Acid Hydrogel for H2S Adsorption: Molecular Dynamic Simulation Study
- 1Chemical Engineering Department, Universiti Teknologi PETRONAS, Seri Iskandar 32610, Perak, Malaysia
- 2Chemical Engineering Department, NED University of Engineering and Technology, Karachi 75270, Pakistan
Abstract
The safe and efficient removal of hydrogen sulfide (H2S) from natural gas is essential to prevent environmental hazards and equipment corrosion. This study investigates the influence of crosslinker concentration on the H2S adsorption performance of tetraethylenepentamine (TEPA) impregnated polyacrylic acid (PAA) hydrogels through a combination of experimental analysis and molecular dynamics (MD) simulations. The synthesized hydrogel samples were experimentally characterized using Fourier-Transform Infrared Spectroscopy (FTIR) to identify the functional groups. MD simulations were performed to optimize and equilibrate the molecular structures. Simulated X-ray diffraction (XRD) patterns were generated to analyze the structural characteristics of the models. Grand Canonical Monte Carlo (GCMC) simulations were used to investigate H2S adsorption under different temperatures and pressures. The results reveal that increasing the crosslinker concentration reduces the hydrogel’s H2S adsorption capacity (down to 1.5 mmol/g) by limiting available adsorption sites, restricting swelling, and negatively affecting TEPA distribution. Conversely, lower crosslinker concentrations enhance H2S uptake (up to 3 mmol/g) by promoting polymer chain flexibility and enabling more effective TEPA–H2S interactions. This integrated experimental and simulation study provides insight into the adsorption mechanisms of H2S, offering valuable guidance for the development of high-performance amine-impregnated polymer hydrogels for industrial gas purification applications.
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BibTeX
@article{shah2026effect,
title = {{Effect of Crosslinker Concentration on Polyacrylic Acid Hydrogel for H2S Adsorption: Molecular Dynamic Simulation Study}},
author = {Syed Farman Ali Shah and Nurul Ekmi Rabat and Abdul Sami and Nabila Farhana Jamaludin and Khairiraihanna Johari and Siti Musliha Mat Ghani},
journal = {Polymers},
year = {2026},
month = oct,
doi = {10.3390/polym18202468},
url = {https://www.mdpi.com/2073-4360/18/20/2468},
note = {CC BY 4.0},
}
RIS
TY - JOUR
TI - Effect of Crosslinker Concentration on Polyacrylic Acid Hydrogel for H2S Adsorption: Molecular Dynamic Simulation Study
AU - Syed Farman Ali Shah
AU - Nurul Ekmi Rabat
AU - Abdul Sami
AU - Nabila Farhana Jamaludin
AU - Khairiraihanna Johari
AU - Siti Musliha Mat Ghani
PY - 2026
DA - 2026/10/01
JO - Polymers
DO - 10.3390/polym18202468
UR - https://www.mdpi.com/2073-4360/18/20/2468
AB - The safe and efficient removal of hydrogen sulfide (H2S) from natural gas is essential to prevent environmental hazards and equipment corrosion. This study investigates the influence of crosslinker concentration on the H2S adsorption performance of tetraethylenepentamine (TEPA) impregnated polyacrylic acid (PAA) hydrogels through a combination of experimental analysis and molecular dynamics (MD) simulations. The synthesized hydrogel samples were experimentally characterized using Fourier-Transform Infrared Spectroscopy (FTIR) to identify the functional groups. MD simulations were performed to optimize and equilibrate the molecular structures. Simulated X-ray diffraction (XRD) patterns were generated to analyze the structural characteristics of the models. Grand Canonical Monte Carlo (GCMC) simulations were used to investigate H2S adsorption under different temperatures and pressures. The results reveal that increasing the crosslinker concentration reduces the hydrogel’s H2S adsorption capacity (down to 1.5 mmol/g) by limiting available adsorption sites, restricting swelling, and negatively affecting TEPA distribution. Conversely, lower crosslinker concentrations enhance H2S uptake (up to 3 mmol/g) by promoting polymer chain flexibility and enabling more effective TEPA–H2S interactions. This integrated experimental and simulation study provides insight into the adsorption mechanisms of H2S, offering valuable guidance for the development of high-performance amine-impregnated polymer hydrogels for industrial gas purification applications.
SN - 2073-4360
ER -