Chemical spectroscopic signature for RDX-soil interactions

Mina, Nairmen; Cotte, Ismael; Colon, Yleana Marie; Ramos, Carmen M.; Alzate, Liliana F.; Hernández‐Rivera, Samuel P.; Castro, Miguel E.; Chamberlain, R. Thomas; Lareau, Richard T.

doi:10.1117/12.487334

Cited by 2 publications

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“…The real‐time detection of explosive compounds for environmental monitoring and security screening is a rapidly evolving field and is important for both environmental safety and national security. Cyclotrimethylenetrinitramine (RDX) is one of the most commonly used explosives, and it is frequently detected in soils and groundwater at or near military installations because of its long persistence and high mobility 1–5. For example, the U.S. Army is reported to have 583 sites at 82 installations with explosives in groundwater and 87 additional locations with suspected groundwater contamination 5.…”

Section: Introductionmentioning

confidence: 99%

“…For example, the U.S. Army is reported to have 583 sites at 82 installations with explosives in groundwater and 87 additional locations with suspected groundwater contamination 5. In addition, studies have shown that munition compounds on ranges and other military testing sites are often heterogeneously distributed in surface soils, with RDX concentrations ranging from less than 0.5 mg/kg up to 10 000 mg/kg for samples collected only a few feet from each other 1, 2. Currently, the detection and analysis of RDX is conducted primarily via high‐performance liquid chromatography (HPLC) (USEPA Method 8330), which requires expensive capital equipment and significant costs for sample collection and shipping as well as for laboratory extraction and analysis.…”

Section: Introductionmentioning

confidence: 99%

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Determination of Band Structure Parameters and the Quasi‐Particle Gap of CdSe Quantum Dots by Cyclic Voltammetry

2008

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Band structure parameters such as the conduction band edge, the valence band edge and the quasi-particle gap of diffusing CdSe quantum dots (Q-dots) of various sizes were determined using cyclic voltammetry. These parameters are strongly dependent on the size of the Q-dots. The results obtained from voltammetric measurements are compared to spectroscopic and theoretical data. The fit obtained to the reported calculations based on the semi-empirical pseudopotential method (SEPM)-especially in the strong size-confinement region, is the best reported so far, according to our knowledge. For the smallest CdSe Q-dots, the difference between the quasi-particle gap and the optical band gap gives the electron-hole Coulombic interaction energy (J(e1,h1)). Interband states seen in the photoluminescence spectra were verified with cyclic voltammetry measurements.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Determination of Band Structure Parameters and the Quasi‐Particle Gap of CdSe Quantum Dots by Cyclic Voltammetry

2008

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“…Therefore, it is important to develop complementary techniques for the identification of the unknown compounds. NMR and infrared (IR) spectroscopy are powerful techniques that provide complementary information on the structure and functional groups of unknown compounds. − In addition, density functional theory (DFT) calculations can be used to predict the NMR and IR spectra of compounds. − …”

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confidence: 99%

DFT–Spectroscopy Integrated Identification Method on Unknown Terrorist Chemical Mixtures by Incorporating Experimental and Theoretical GC-MS, NMR, IR, and DFT-NMR/IR Data

Jeong,

Kim,

Min

et al. 2023

Anal. Chem.

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In the event of a chemical attack, the rapid identification of unknown chemical agents is critical for an effective emergency response and treatment of victims. However, identifying unknown compounds is difficult, particularly when relying on traditional methods such as gas and liquid chromatography−mass spectrometry (GC-MS, LC-MS). In this study, we developed a density functional theory and spectroscopy integrated identification method (D-SIIM) for the possible detection of unknown or unidentified terrorist materials, specifically chemical warfare agents (CWAs). The D-SIIM uses a combination of GC-MS, nuclear magnetic resonance (NMR) spectroscopy, infrared (IR) spectroscopy, and quantum chemical calculation-based NMR/IR predictions to identify potential CWA candidates based on their chemical signatures. Using D-SIIM, we successfully verified the presence of blister and nerve agent simulants in samples by excluding other compounds (ethyl propyl sulfide and methylphosphonic acid), which were predicted to be candidates with high probability by GC-MS. The findings of this study demonstrate that the D-SIIM can detect substances that are likely present in CWA mixtures and can be used to identify unknown terrorist chemicals.

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Chemical spectroscopic signature for RDX-soil interactions

Cited by 2 publications

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Determination of Band Structure Parameters and the Quasi‐Particle Gap of CdSe Quantum Dots by Cyclic Voltammetry

Determination of Band Structure Parameters and the Quasi‐Particle Gap of CdSe Quantum Dots by Cyclic Voltammetry

DFT–Spectroscopy Integrated Identification Method on Unknown Terrorist Chemical Mixtures by Incorporating Experimental and Theoretical GC-MS, NMR, IR, and DFT-NMR/IR Data

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