Adsorption of sulfur mustard on clean and water-saturated ZnO(10<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si1.svg"><mml:mover accent="true"><mml:mn>1</mml:mn><mml:mo stretchy="true">¯</mml:mo></mml:mover></mml:math>0): Structural diversity from first-principles calculations

Klöffel, Tobias; Kozłowska, Mariana; Popiel, Stanisław; Meyer, Bernd; Rodziewicz, Paweł

doi:10.1016/j.jhazmat.2020.123503

Cited by 6 publications

(3 citation statements)

References 36 publications

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“…In most cases, the bond length of the bond located adjacent to the atom will be shortened upon the formation of an intermolecular hydrogen bonding interaction. 34 These results are consistent with those of Al-Ahmary et al, 35 who reported an increment in the bond length of the bond involved in hydrogen bond formation and a shortening of the bond neighboring it.…”

Section: Theoretical Results 221 Potential Energy Curve (Pes)supporting

confidence: 92%

Two-Dimensional Infrared Correlation Spectroscopy, Conductor-like Screening Model for Real Solvents, and Density Functional Theory Study on the Adsorption Mechanism of Polyvinylpolypyrrolidone for Effective Phenol Removal in an Aqueous Medium

et al. 2021

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The discharge of industrial effluents, such as phenol, into aquatic and soil environments is a global problem due to its serious negative impacts on human health and aquatic ecosystems. In this study, the ability of polyvinylpolypyrrolidone (PVPP) to remove phenol from an aqueous medium was investigated. The results showed that a significant proportion of phenol (up to 74.91%) was removed using PVPP at pH 6.5. Isotherm adsorption experiments of phenol on PVPP indicated that the best-fit adsorption was obtained using Langmuir models. The response peaks of the hydroxyl groups of phenol (OH) and the carboxyl groups (i.e., CO) of PVPP were altered, indicating the formation of a hydrogen bond between the PVPP and phenol during phenol removal, as characterized using 1D and 2D IR spectroscopy. The resulting complexes were successfully characterized based on their thermodynamic properties, Mulliken charge, and electronic transition using the DFT approach. To clarify the types of interactions taking place in the complex systems, quantum theory of atoms in molecules (QTAIM) analysis, reduced density gradient noncovalent interaction (RDG-NCI) approach, and conductor-like screening model for real solvents (COSMO-RS) approach were also successfully calculated. The results showed that the interactions that occurred in the process of removing phenol by PVPP were through hydrogen bonding (based on RDG-NCI and COSMO-RS), which was identified as an intermediate type (∇2ρ(r) > 0 and H < 0, QTAIM). To gain a deeper understanding of how these interactions occurred, further characterization was performed based on adsorption mechanisms using molecular electrostatic potential, global reactivity, and local reactivity descriptors. The results showed that during hydrogen bond formation, PVPP acts as a nucleophile, whereas phenol acts as an electrophile and the O9 atom (i.e., donor electron) reacts with the H22 atom (i.e., acceptor electron).

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Section: Theoretical Results 221 Potential Energy Curve (Pes)supporting

confidence: 92%

Two-Dimensional Infrared Correlation Spectroscopy, Conductor-like Screening Model for Real Solvents, and Density Functional Theory Study on the Adsorption Mechanism of Polyvinylpolypyrrolidone for Effective Phenol Removal in an Aqueous Medium

et al. 2021

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“…From the wide variety of nanoparticles described in literature as active agents for BCWA neutralization, the antibacterial activity [20,23,24] of zinc oxide nanoparticles and their capacity for neutralizing chemical warfare agents [25][26][27] received significant interest. ZnO is considered a bio-safe substance that possesses photo-oxidizing and photocatalysis effects on chemical and biological species [24].…”

Section: Introductionmentioning

confidence: 99%

“…Bactericidal and bacteriostatic mechanisms of ZnO nanoparticles can be attributed to the presumable generation of reactive oxygen species (ROS) and to the permeation of the cell membrane to toxic dissolved zinc ions [24]. Zinc oxide nanomaterials have been also reported to be successfully used as reactive sorbents for the detoxification of sulfur mustard [27] or nerve agents [26].…”

Section: Introductionmentioning

confidence: 99%

Antimicrobial Activity and Degradation Ability Study on Nanoparticle-Enriched Formulations Specially Designed for the Neutralization of Real and Simulated Biological and Chemical Warfare Agents

Ginghină¹,

Toader

Purica

et al. 2022

Pharmaceuticals

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The present work reveals a comprehensive decontamination study on real and simulated biological and chemical warfare agents (BCWA). The emphasis was on evaluating the antimicrobial activity against real biological warfare agents, such as Bacillus anthracis, and also the capacity of neutralizing real chemical warfare agents, such as mustard gas or soman, by employing three different types of organic solutions enriched with ZnO, TiO2, and zeolite nanoparticles, specially designed for decontamination applications. The capacity of decontaminating BCWA was evaluated through specific investigation tools, including surface monitoring with the swabs method, minimum inhibitory (MIC) and minimum bactericidal concentration (MBC) evaluations, time-kill tests for microorganisms, and GC-MS for monitoring chemical agents on different types of surfaces (glass, painted metal, rubber, and cotton butyl rubber). These tests revealed high decontamination factors for BCWA even after only 10 min, accomplishing the requirements imposed by NATO standards. At the completion of the decontamination process, the formulations reached 100% efficacy for Bacillus anthracis after 10–15 min, for soman after 20–30 min, and for mustard gas in an interval comprised between 5 and 24 h depending on the type of surface analyzed.

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Understanding the mechanism of the sulfur mustard hydrolysis reaction on the atomistic level from experiment and first-principles simulations

Klöffel

Gordon

Popiel

et al. 2023

Process Safety and Environmental Protection

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Adsorption of sulfur mustard on clean and water-saturated ZnO(101¯0): Structural diversity from first-principles calculations

Cited by 6 publications

References 36 publications

Two-Dimensional Infrared Correlation Spectroscopy, Conductor-like Screening Model for Real Solvents, and Density Functional Theory Study on the Adsorption Mechanism of Polyvinylpolypyrrolidone for Effective Phenol Removal in an Aqueous Medium

Two-Dimensional Infrared Correlation Spectroscopy, Conductor-like Screening Model for Real Solvents, and Density Functional Theory Study on the Adsorption Mechanism of Polyvinylpolypyrrolidone for Effective Phenol Removal in an Aqueous Medium

Antimicrobial Activity and Degradation Ability Study on Nanoparticle-Enriched Formulations Specially Designed for the Neutralization of Real and Simulated Biological and Chemical Warfare Agents

Understanding the mechanism of the sulfur mustard hydrolysis reaction on the atomistic level from experiment and first-principles simulations

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