FTIR-Based Quantification of a Corrosion Inhibitor in Solution: Experimental Investigation and Quantum-Chemical Modeling
- 1Pontifical Catholic University of Rio Grande do Sul , , 6681 Ipiranga Ave., Building 30, Room 217/F , ,
- 2Peter the Great St. Petersburg Polytechnic University , ,
- 3Yerevan State University , ,
Abstract
Residual corrosion inhibitor (RCI) monitoring is essential for ensuring the effectiveness of corrosion mitigation programs in oil and gas production systems. Among the available analytical techniques, Fourier transform infrared spectroscopy (FTIR) offers advantages such as rapid analysis, minimal sample preparation, and the absence of chemical reagents. In this study, an FTIR-based method was developed for the quantification of 2-phenyl-2-imidazoline (IMDZ), a corrosion inhibitor, and the influence of typical produced-water constituents on its spectroscopic response was investigated. Calibration curves were constructed using IMDZ concentrations ranging from 100 to 1000 ppm in Milli-Q water. Two characteristic spectral regions were evaluated, centered at approximately 1500 and 784 cm–1. The band at 1500 cm–1 exhibited a linear response with concentration (R2 = 0.9922), while the band at 784 cm–1 showed a logarithmic response. The estimated limit of detection (LOD) and limit of quantification (LOQ) for the 1500 cm–1 band based on within-pellet repeatability were approximately 32 and 96 ppm, respectively. The effects of acetic acid, NaCl, CaCl2, FeCl2, NaHCO3, and dissolved CO2 were evaluated individually at a fixed IMDZ concentration of 500 ppm. Significant matrix effects were observed, particularly in the low-frequency spectral region. Acetic acid and FeCl2 produced the largest spectral perturbations, whereas NaCl caused substantial reductions in peak area. Overall, the 1500 cm–1 band exhibited greater resistance to interference than the 784 cm–1 band. Quantum-chemical calculations revealed strong hydrogen-bond formation between IMDZ and acetic acid, as well as cation−π interactions involving dissolved metal cations. The combined experimental and computational results demonstrate that the spectral region centered at approximately 1500 cm–1 is the most suitable analytical marker for FTIR-based quantification of IMDZ in brine environments.
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BibTeX
@article{zimmer2026ftirbased,
title = {{FTIR-Based Quantification of a Corrosion Inhibitor in Solution: Experimental Investigation and Quantum-Chemical Modeling}},
author = {Henrique Leal Zimmer and Nadezhda A. Andreeva and Vitaly V. Chaban and Franciele Longaray Bernard and Eleani Maria da Costa},
journal = {ACS Omega},
year = {2026},
month = nov,
doi = {10.1021/acsomega.6c10264},
url = {https://pubs.acs.org/acsodf/article/doi/10.1021/acsomega.6c10264/5463232/FTIR-Based-Quantification-of-a-Corrosion-Inhibitor},
note = {CC BY 4.0},
}
RIS
TY - JOUR
TI - FTIR-Based Quantification of a Corrosion Inhibitor in Solution: Experimental Investigation and Quantum-Chemical Modeling
AU - Henrique Leal Zimmer
AU - Nadezhda A. Andreeva
AU - Vitaly V. Chaban
AU - Franciele Longaray Bernard
AU - Eleani Maria da Costa
PY - 2026
DA - 2026/11/03
JO - ACS Omega
DO - 10.1021/acsomega.6c10264
UR - https://pubs.acs.org/acsodf/article/doi/10.1021/acsomega.6c10264/5463232/FTIR-Based-Quantification-of-a-Corrosion-Inhibitor
AB - Residual corrosion inhibitor (RCI) monitoring is essential for ensuring the effectiveness of corrosion mitigation programs in oil and gas production systems. Among the available analytical techniques, Fourier transform infrared spectroscopy (FTIR) offers advantages such as rapid analysis, minimal sample preparation, and the absence of chemical reagents. In this study, an FTIR-based method was developed for the quantification of 2-phenyl-2-imidazoline (IMDZ), a corrosion inhibitor, and the influence of typical produced-water constituents on its spectroscopic response was investigated. Calibration curves were constructed using IMDZ concentrations ranging from 100 to 1000 ppm in Milli-Q water. Two characteristic spectral regions were evaluated, centered at approximately 1500 and 784 cm–1. The band at 1500 cm–1 exhibited a linear response with concentration (R2 = 0.9922), while the band at 784 cm–1 showed a logarithmic response. The estimated limit of detection (LOD) and limit of quantification (LOQ) for the 1500 cm–1 band based on within-pellet repeatability were approximately 32 and 96 ppm, respectively. The effects of acetic acid, NaCl, CaCl2, FeCl2, NaHCO3, and dissolved CO2 were evaluated individually at a fixed IMDZ concentration of 500 ppm. Significant matrix effects were observed, particularly in the low-frequency spectral region. Acetic acid and FeCl2 produced the largest spectral perturbations, whereas NaCl caused substantial reductions in peak area. Overall, the 1500 cm–1 band exhibited greater resistance to interference than the 784 cm–1 band. Quantum-chemical calculations revealed strong hydrogen-bond formation between IMDZ and acetic acid, as well as cation−π interactions involving dissolved metal cations. The combined experimental and computational results demonstrate that the spectral region centered at approximately 1500 cm–1 is the most suitable analytical marker for FTIR-based quantification of IMDZ in brine environments.
SN - 2470-1343
ER -