Relevant bibliographies by topics / Chemical warfare agent simulants

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Academic literature on the topic 'Chemical warfare agent simulants'

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Published: 4 June 2021
Last updated: 12 February 2022

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Journal articles on the topic "Chemical warfare agent simulants"

1

Glaser, John A. "Chemical warfare agent simulants." Clean Technologies and Environmental Policy 10, no. 4 (September 2, 2008): 319–21. http://dx.doi.org/10.1007/s10098-008-0183-2.

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HERNÁNDEZ-RIVERA, SAMUEL P., LEONARDO C. PACHECO-LONDOÑO, OLIVA M. PRIMERA-PEDROZO, ORLANDO RUIZ, YADIRA SOTO-FELICIANO, and WILLIAM ORTIZ. "VIBRATIONAL SPECTROSCOPY OF CHEMICAL AGENTS SIMULANTS, DEGRADATION PRODUCTS OF CHEMICAL AGENTS AND TOXIC INDUSTRIAL COMPOUNDS." International Journal of High Speed Electronics and Systems 17, no. 04 (December 2007): 827–43. http://dx.doi.org/10.1142/s0129156407005016.

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This paper focuses on the measurement of spectroscopic signatures of Chemical Warfare Agent Simulants (CWAS), degradation products of chemical agents and Toxic Industrial Compounds (TIC) using vibrational spectroscopy. Raman Microscopy, Fourier Transform Infrared Spectroscopy in liquid and gas phase and Fiber Optics Coupled-Grazing Angle Probe-FTIR were used to characterize the spectroscopic information of target threat agents. Ab initio chemical calculations of energy minimization and FTIR spectra of Chemical Warfare Agents were accompanied by Cluster Analysis to correlate spectral information of real agents and simulants.
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Tušek, Dragutin, Danijela Ašperger, Ivana Bačić, Lidija Ćurković, and Jelena Macan. "Environmentally acceptable sorbents of chemical warfare agent simulants." Journal of Materials Science 52, no. 5 (November 9, 2016): 2591–604. http://dx.doi.org/10.1007/s10853-016-0552-x.

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Kittle, Joshua, Benjamin Fisher, Courtney Kunselman, Aimee Morey, and Andrea Abel. "Vapor Selectivity of a Natural Photonic Crystal to Binary and Tertiary Mixtures Containing Chemical Warfare Agent Simulants." Sensors 20, no. 1 (December 25, 2019): 157. http://dx.doi.org/10.3390/s20010157.

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Vapor sensing via light reflected from photonic crystals has been increasingly studied as a means to rapidly identify analytes, though few studies have characterized vapor mixtures or chemical warfare agent simulants via this technique. In this work, light reflected from the natural photonic crystals found within the wing scales of the Morpho didius butterfly was analyzed after exposure to binary and tertiary mixtures containing dimethyl methylphosphonate, a nerve agent simulant, and dichloropentane, a mustard gas simulant. Distinguishable spectra were generated with concentrations tested as low as 30 ppm and 60 ppm for dimethyl methylphosphonate and dichloropentane, respectively. Individual vapors, as well as mixtures, yielded unique responses over a range of concentrations, though the response of binary and tertiary mixtures was not always found to be additive. Thus, while selective and sensitive to vapor mixtures containing chemical warfare agent simulants, this technique presents challenges to identifying these simulants at a sensitivity level appropriate for their toxicity.
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Vorontsov, Alexandre V., Lev Davydov, Ettireddy P. Reddy, Claude Lion, Eugenii N. Savinov, and Panagiotis G. Smirniotis. "Routes of photocatalytic destruction of chemical warfare agent simulants." New Journal of Chemistry 26, no. 6 (June 6, 2002): 732–44. http://dx.doi.org/10.1039/b109837c.

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Kiddle, James J., and Stephen P. Mezyk. "Reductive Destruction of Chemical Warfare Agent Simulants in Water." Journal of Physical Chemistry B 108, no. 28 (July 2004): 9568–70. http://dx.doi.org/10.1021/jp047888o.

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Jenkins, R. A., M. V. Buchanan, R. Merriweather, R. H. Ilgner, T. M. Gayle, and A. P. Watson. "Movement of chemical warfare agent simulants through porous media." Journal of Hazardous Materials 37, no. 2 (May 1994): 303–25. http://dx.doi.org/10.1016/0304-3894(93)e0106-c.

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Li, Baoqiang, Jinglin Kong, Lin Zhang, Wenxiang Fu, Zhongyao Zhang, and Cuiping Li. "The ionization process of chemical warfare agent simulants in low temperature plasma ionization." European Journal of Mass Spectrometry 26, no. 5 (August 20, 2020): 341–50. http://dx.doi.org/10.1177/1469066720951943.

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The application of low-temperature plasma ionization technology in the chemical warfare agent detection was mostly focused on the research of rapid detection methods. Limited studies are available on the ionization process of chemical warfare agents in low temperature plasma. Through the intensity of protonated molecules of dimethyl methylphosphonate (DMMP) in different solvents including methanol, deuterated methanol (methanol-D4), pure water, and deuterium oxide (water-D2), it was concluded that the water molecule in the air provides the hydrogen ion (H+) needed for ionization. The product ion spectra and the collision-induced dissociation processes of protonated molecules of nerve agent simulants, including DMMP, diethyl methanephosphonate (DEMP), trimethyl phosphate (TMP), triethyl phosphate (TEP), tripropyl phosphate (TPP), and tributyl phosphate (TBP) were analyzed. Results revealed that H+ mostly combined with phosphorus oxygen double bond (P = O) in the low-temperature plasma ionization. By analyzing the peak intensity distribution of product ions of protonated molecules, the presence of proton and charge migration in the low temperature plasma ionization and collision-induced dissociation were researched. This study could provide technical guidance for the rapid and accurate detection of chemical warfare agents through low temperature plasma ionization-mass spectrometry.
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Tyndall, Nathan F., Todd H. Stievater, Dmitry A. Kozak, Kee Koo, R. Andrew McGill, Marcel W. Pruessner, William S. Rabinovich, and Scott A. Holmstrom. "Waveguide-enhanced Raman spectroscopy of trace chemical warfare agent simulants." Optics Letters 43, no. 19 (September 28, 2018): 4803. http://dx.doi.org/10.1364/ol.43.004803.

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Kim, Tae-Il, Shubhra Bikash Maity, Jean Bouffard, and Youngmi Kim. "Molecular Rotors for the Detection of Chemical Warfare Agent Simulants." Analytical Chemistry 88, no. 18 (August 26, 2016): 9259–63. http://dx.doi.org/10.1021/acs.analchem.6b02516.

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Dissertations / Theses on the topic "Chemical warfare agent simulants"

1

Daphney, Cedrick M. "The Fate and Transport of Chemical Warfare Agent Simulants in Complex Matrices." Digital Archive @ GSU, 2008. http://digitalarchive.gsu.edu/chemistry_theses/13.

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Experiments to determine the fate and transport of the chemical warfare agent (CWA) simulants diisopropyl fluorophosphate (DIFP), O,S-diethyl methylphosphonothioate (OSDEMP), and 2-Chloroethyl ethyl sulfide (CEES) exposed to complex matrix systems are reported here. The aforementioned simulants were used in place of O-isopropyl methylphosphonofluoridate (GB), O-Ethyl S-(2-diisopropylaminoethyl) methylphosphonothiolate (VX), and Bis (2-chloroethyl) sulfide (HD), respectively. At ambient temperature, simulant pH (2.63 to 12.01) and reaction time (1 minute to 24 hours) were found to have significant influence on the recovery of simulants from charcoal, plastic, and TAP (butyl rubber gloves) in aqueous media. Buffer systems used included, phosphate, acetate, borate, and disodium tetraborate. Organic extractions were carried out using a 90:10 (v/v) dichloromethane / 2-propanol solution. All extracts were analyzed with a gas chromatograph equipped with flame ionization and flame photometric detectors (GC-FID-FPD). The FPD was used to determine the amount of simulant recovery.
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Gordon, Wesley Odell. "Metal Oxide Nanoparticles: Optical Properties and Interaction with Chemical Warfare Agent Simulants." Diss., Virginia Tech, 2006. http://hdl.handle.net/10919/29634.

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Materials with length scales in the nanometer regime demonstrate properties that are remarkably different from analogous bulk matter. As a result, researchers are striving to catalog the changes in properties that occur with decreasing size, and more importantly, understand the reason behind novel nanomaterial properties. By learning the true nature of nanomaterials, scientists and engineers can design better materials for a variety of applications. Inert gas-phase condensation synthesis of metal oxide nanoparticles was used to develop materials to explore the optical and chemical properties of metal oxide nanoparticles. One potential application for nanomaterials is use in optical applications. The possibility of interparticle energy transfer was investigated for lanthanide-doped yttrium oxide nanoparticles using laser spectroscopy. Experimental evidence collected with this study indicates that interparticle, lanthanide-mediated energy transfer may have been observed. In addition, lanthanide-doped gadolinium oxide nanoparticles were synthesized and investigated with optical spectroscopy to identify the best potential candidates for bioanalytical applications of this material. The influence of particle annealing and dopant concentration were also studied. Nanoparticle film structure was investigated with scanning electron microscopy. Two different film structures composed of oxide nanoparticles were found to grow under different synthesis conditions. The film structure was found to be determined by the degree of particle aggregation in the gas phase during synthesis. Aggregation of the particles was found to be controlled by a combination of gas pressure and properties. Chemical properties of metal oxide nanoparticles also are very important. Reflection-absorption Infrared Spectroscopy and vacuum surface analytical techniques were used to explore the chemistry of the chemical warfare agent dimethyl methylphosphonate (DMMP) on yttrium oxide as well as other metal oxide nanoparticles. DMMP was found to dissociate at room temperature on several types of metal oxide nanoparticles. Hydroxyl groups were found to be critical for the adsorption of DMMP onto the particles. Finally, the reactivity of the nanoparticles was found to increase with decreasing particle size. This was attributed to a relative increase in the number of high-energy surface defects for the smaller particles.
Ph. D.
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McPherson, Melinda Kay. "The Reactivity of Chemical Warfare Agent Simulants on Carbamate Functionalized Monolayers and Ordered Silsesquioxane Films." Diss., Virginia Tech, 2005. http://hdl.handle.net/10919/26793.

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The reactivity of chemical warfare agents (CWAs) and CWA simulants on organic and oxide surfaces is not currently well understood, but is of substantial importance to the development of effective sensors, filters and sorbent materials. Polyurethane coatings are used by the armed forces as chemical agent resistive paints to limit the uptake of CWAs on surfaces, while the use of metal oxides has been explored for decontamination and protection purposes. To better understand the chemical nature of the interactions of organophosphonate simulants with these surfaces, an ultra-high vacuum environment was used to isolate the target interactions from environmental gaseous interferences. The use of highly-characterized surfaces, coupled with molecular beam and dosing capabilities, allows for the elucidation of adsorption, desorption, and reaction mechanisms of CWA simulants on a variety of materials. Model urethane-containing organic coatings were designed and applied toward the creation of well-ordered thin films containing carbamate linkages. In addition, novel trisilanolphenyl-polyhedral oligomeric silsesquioxane (POSS) molecules were used to create Langmuir-Blodgett films containing reactive silanol groups that have potential use as sensors and coatings. The uptake and reactivity of organophosphonates and chlorophosphates on these surfaces is the focus of this study. Surfaces were characterized before and after exposure to the phosphates using a number of surface sensitive techniques including: contact angle goniometry, reflection-absorption infrared spectroscopy (RAIRS), X-ray photoelectron spectroscopy (XPS) and temperature-programmed desorption (TPD) measurements. In conjunction with surface probes, uptake coefficients were monitored according to the King and Wells direct reflection technique. The integration of these analytical techniques provides insight and direction towards the design of more effective chemical agent resistant coatings and aids in the development of more functional strategies for chemical warfare agent decontamination and sensing.
Ph. D.
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Uzarski, Joshua Robert. "Reflection Absorption Infrared Spectroscopic Studies of Surface Chemistry Relevant to Chemical and Biological Warfare Agent Defense." Diss., Virginia Tech, 2009. http://hdl.handle.net/10919/26107.

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Reflection absorption infrared spectroscopy was used as the primary analysis technique to study the interfacial chemistry of surfaces relevant to chemical and biological warfare agent defense. Many strategies utilized by the military to detect and decompose chemical and biological warfare agents involve their interaction with surfaces. However, much of the chemistry that occurs at the interface between the agents and surfaces of interest remains unknown. The surface chemistry plays an important role in efficacy of both detection and decontamination technology, and by obtaining a deeper understanding of that chemistry, researchers might be able to develop more sensitive detection devices and more effective decontamination strategies. Our efforts have focused on three different areas of surface chemistry relevant to chemical and biological warfare agent defense: 1) The development of a surface synthesis strategy to create and control the structure of antibacterial self-assembled monolayers (SAMs). Our work demonstrated a successful strategy for creating SAMs that contain long-chain quaternary ammonium groups, which were synthesized and subsequently characterized using RAIRS and X-ray photoelectron spectroscopy (XPS). 2) The determination of the surface conformation, orientation, and relative surface density of immobilized antimicrobial peptides. Our results revealed that the peptides consisted of tilted (50-60°), α-helices on the surface, regardless of solution conditions. 3) The design and construction of a new ultrahigh vacuum surface science instrument that allows for the study of gas-surface reactions with up to three gases simultaneously. 4) The study of the adsorption of chemical warfare agent simulants to silica nanoparticulate films. Our work demonstrated that the adsorbate structure was dependent on the number of hydrogen-bonding groups, and the adsorption consists of a pressure-dependent two part mechanism. The results presented here will help increase the understanding of the surface chemistry of three interfaces relevant to chemical and biological defense. Future researchers may apply the new information to develop more effective detection and decontamination strategies for chemical and biological warfare agents.
Ph. D.
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5

Wilmsmeyer, Amanda Rose. "Ultrahigh Vacuum Studies of the Fundamental Interactions of Chemical Warfare Agents and Their Simulants with Amorphous Silica." Diss., Virginia Polytechnic Institute and State University, 2012. http://hdl.handle.net/10919/54366.

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Developing a fundamental understanding of the interactions of chemical warfare agents (CWAs) with surfaces is essential for the rational design of new sorbents, sensors, and decontamination strategies. The interactions of chemical warfare agent simulants, molecules which retain many of the same chemical or physical properties of the agent without the toxic effects, with amorphous silica were conducted to investigate how small changes in chemical structure affect the overall chemistry. Experiments investigating the surface chemistry of two classes of CWAs, nerve and blister agents, were performed in ultrahigh vacuum to provide a well-characterized system in the absence of background gases. Transmission infrared spectroscopy and temperature-programmed desorption techniques were used to learn about the adsorption mechanism and to measure the activation energy for desorption for each of the simulant studied. In the organophosphate series, the simulants diisopropyl methylphosphonate (DIMP), dimethyl methylphosphonate (DMMP), trimethyl phosphate (TMP), dimethyl chlorophosphate (DMCP), and methyl dichlorophosphate (MDCP) were all observed to interact with the silica surface through the formation of a hydrogen bond between the phosphoryl oxygen of the simulant and an isolated hydroxyl group on the surface. In the limit of zero coverage, and after defect effects were excluded, the activation energies for desorption were measured to be 57.9 ± 1, 54.5 ± 0.3, 52.4 ± 0.6, 48.4 ± 1, and 43.0 ± 0.8 kJ/mol for DIMP. DMMP, TMP, DMCP, and MDCP respectively. The adsorption strength was linearly correlated to the magnitude of the frequency shift of the ν(SiO-H) mode upon simulant adsorption. The interaction strength was also linearly correlated to the calculated negative charge on the phosphoryl oxygen, which is affected by the combined inductive effects of the simulants’ different substituents. From the structure-function relationship provided by the simulant studies, the CWA, Sarin is predicted to adsorb to isolated hydroxyl groups of the silica surface via the phosphoryl oxygen with a strength of 53 kJ/mol. The interactions of two common mustard simulants, 2-chloroethyl ethyl sulfide (2-CEES) and methyl salicylate (MeS), with amorphous silica were also studied. 2-CEES was observed to adsorb to form two different types of hydrogen bonds with isolated hydroxyl groups, one via the S moiety and another via the Cl moiety. The desorption energy depends strongly on the simulant coverage, suggesting that each 2-CEES adsorbate forms two hydrogen bonds. MeS interacts with the surface via a single hydrogen bond through either its hydroxyl or carbonyl functionality. While the simulant work has allowed us to make predictions agent-surface interactions, actual experiments with the live agents need to be conducted to fully understand this chemistry. To this end, a new surface science instrument specifically designed for agent-surface experiments has been developed, constructed, and tested. The instrument, located at Edgewood Chemical Biological Center, now makes it possible to make direct comparisons between simulants and agents that will aid in choosing which simulants best model live agent chemistry for a given system. These fundamental studies will also contribute to the development of new agent detection and decontamination strategies.
Ph. D.
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6

Wang, Guanyu. "Interfacial Energy Transfer in Small Hydrocarbon Collisions with Organic Surfaces and the Decomposition of Chemical Warfare Agent Simulants within Metal-Organic Frameworks." Diss., Virginia Tech, 2019. http://hdl.handle.net/10919/100746.

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A molecular-level understanding of gas-surface energy exchange and reaction mechanisms will aid in the prediction of the environmental fate of pollutants and enable advances toward catalysts for the decomposition of toxic compounds. To this end, molecular beam scattering experiments performed in an ultra-high vacuum environment have provided key insights into the initial collision and outcome of critical interfacial processes on model systems. Results from these surface science experiments show that, upon gas-surface collisions, energy transfer depends, in subtle ways, on both the properties of the gas molecules and surfaces. Specifically, model organic surfaces, comprised of long-chain methyl- and hydroxyl-terminated self-assembled monolayers (SAMs) have been employed to test how an interfacial hydrogen bonding network may affect the ability of a gas-phase compound to thermally accommodate (typically, the first step in a reaction) with the surfaces. Results indeed show that small organic compounds transfer less energy to the interconnected hydroxyl-terminated SAM (OH-SAM) than to the organic surface with methyl groups at the interface. However, the dynamics also appear to depend on the polarizability of the impinging gas-phase molecule. The π electrons in the double bond of ethene (C2H4) and the triple bond in ethyne (C2H2) appear to act as hydrogen bond acceptors when the molecules collide with the OH-SAM. The molecular beam scattering studies have demonstrated that these weak attractive forces facilitate energy transfer. A positive correlation between energy transfer and solubilities for analogous solute-solvent combinations was observed for the CH3-SAM (TD fractions: C2H6 > C2H4 > C2H2), but not for the OH-SAM (TD fractions: C2H6 > C2H2 > C2H4). The extent of energy transfer between ethane, ethene, and ethyne and the CH3-SAM appears to be determined by the degrees of freedom or rigidity of the impinging compound, while gas-surface attractive forces play a more decisive role in controlling the scattering dynamics at the OH-SAM. Beyond fundamental studies of energy transfer, this thesis provides detailed surface-science-based studies of the mechanisms involved in the uptake and decomposition of chemical warfare agent (CWA) simulants on or within metal-organic frameworks (MOFs). The work presented here represents the first such study reported in with traditional surface-science based methods have been applied to the study of MOF chemistry. The mechanism and kinetics of interactions between dimethyl methylphosphonate (DMMP) or dimethyl chlorophosphate (DMCP), key CWA simulants, and Zr6-based metal-organic frameworks (MOFs) have been investigated with in situ infrared spectroscopy (IR), X-ray photoelectron spectroscopy (XPS), powder X-ray diffraction (PXRD), and DFT calculations. DMMP and DMCP were found to adsorb molecularly (physisorption) to the MOFs through the formation of hydrogen bonds between the phosphoryl oxygen and the free hydroxyl groups associated with Zr6 nodes or dangling -COH groups on the surface of crystallites. Unlike UiO-66, the infrared spectra for UiO-67 and MOF-808, recorded during DMMP exposure, suggest that uptake occurs through both physisorption and chemisorption. The XPS spectra of MOF-808 zirconium 3d electrons reveal a charge redistribution following exposure to DMMP. Besides, the analysis of the phosphorus 2p electrons following exposure and thermal annealing to 600 K indicates that two types of stable phosphorus-containing species exist within the MOF. DFT calculations (performed by Professor Troya at Virginia Tech), were used to guide the IR band assignments and to help interpret the XPS features, suggest that uptake is driven by nucleophilic addition of a surface OH group to DMMP with subsequent elimination of a methoxy substituent to form strongly bound methyl methylphosphonic acid (MMPA). With similar IR features of MOF-808 upon DMCP exposure, the reaction pathway of DMCP in Zr6-MOFs may be similar to that for DMMP, but with the final product being methyl chlorophosphonic acid (elimination of the chlorine) or MMPA (elimination of a methoxy group). The rates of product formation upon DMMP exposure of the MOFs suggest that there are two distinct uptake processes. The rate constants for these processes were found to differ by approximately an order of magnitude. However, the rates of molecular uptake were found to be nearly identical to the rates of reaction, which strongly suggests that the reaction rates are diffusion limited. Overall, and perhaps most importantly, this research has demonstrated that the final products inhibit further reactions within the MOFs. The strongly bound products could not be thermally driven from the MOFs prior to the decomposition of the MOFs themselves. Therefore, new materials are needed before the ultimate goal of creating a catalyst for the air-based destruction of traditional chemical nerve agents is realized.
Doctor of Philosophy
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Chapleski, Jr Robert Charles. "Computational Investigations at the Gas-Surface Interface: Organic Surface Oxidation and Hydrolysis of Chemical Warfare Agents and Simulants." Diss., Virginia Tech, 2017. http://hdl.handle.net/10919/77514.

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Motivated by recent experiments in gas-surface chemistry, we report our results from computational investigations of heterogeneous systems relevant to atmospheric chemistry and protection against chemical weapons. To elucidate findings of ultra-high vacuum experiments that probe the oxidation of carbon-carbon double bonds on model surfaces, we used electronic structure and QM/MM methods to study the reaction of ozone with C60-fullerene and the products of nitrate addition to a vinyl-terminated self-assembled monolayer. In the first system, we followed a reaction pathway beginning with primary ozonide formation through the formation of stable products. Theoretical vibrational spectra were used to identify a ketene product in prior experimental work. Next, through the construction of a multilayer model for the initial addition product of a nitrate radical to a chain embedded within a self-assembled monolayer, we report theoretical spectra that are consistent with experimental results. We then examined the fundamentals of the hydrolysis mechanism for nerve agents by a catalyst of interest in the development of filtration materials for chemical-warfare-agent defense. By following the gas-surface reaction pathway of the nerve agent Sarin on the Lindqvist polyoxoniobate Cs8Nb6O19, we determined that the rate-limiting step is the transfer of a proton from an adsorbed water molecule to the niobate surface, concomitant with the nucleophilic addition of the nascent hydroxide to the phosphorus atom in Sarin. Our results support a general base hydrolysis mechanism, though high product-adsorption energies suggest that thermal treatment of the system is required to fully regenerate the catalyst. We report similar mechanisms for the simulants dimethyl methylphosphonate and dimethyl chlorophosphate, though the latter may serve as a better simulant in studies of this type. Finally, an investigation of Sarin hydrolysis with solvated Cs8Nb6O19 shows an increase in the rate-limiting barrier relative to the gas-surface system, revealing the role of Cs counterions in the reaction. Then, we further increased explicit solvation to model the homogeneous solution-phase reaction, finding a different mechanism in which a water molecule adds to phosphorus in the rate-limiting step and protonation of the niobate surface occurs in a subsequent barrierless step. By examining the rate-limiting barrier for protonation, we suggest that specific base hydrolysis is also likely in the homogeneous system.
Ph. D.
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8

Sharp, Conor Hays. "Fundamental Studies of the Uptake and Diffusion of Sulfur Mustard Simulants within Zirconium-based Metal-Organic Frameworks." Diss., Virginia Tech, 2019. http://hdl.handle.net/10919/102928.

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The threat of chemical warfare agent (CWA) attacks has persisted into the 21st century due to the actions of terror groups and rogue states. Traditional filtration strategies for soldier protection rely on high surface area activated carbon, but these materials merely trap CWAs through weak physisorption. Metal-organic frameworks (MOFs) have emerged as promising materials to catalyze the degradation of CWAs into significantly less toxic byproducts. The precise synthetic control over the porosity, defect density, and chemical functionality of MOFs offer exciting potential of for use in CWA degradation as well as a wide variety of other applications. Developing a molecular-level understanding of gas-MOF interactions can allow for the rational design of MOFs optimized for CWA degradation. Our research investigated the fundamental interfacial interactions between CWA simulant vapors, specifically sulfur mustard (HD) simulants, and zirconium-based MOFs (Zr-MOFs). Utilizing a custom-built ultrahigh vacuum chamber with infrared spectroscopic and mass spectrometric capabilities, the adsorption mechanism, diffusion energetics, and diffusion kinetics of HD simulants were determined. For 2-chloroethyl ethyl sulfide (2-CEES), a widely used HD simulant, infrared spectroscopy revealed that adsorption within Zr-MOFs primarily proceeded through hydrogen bond formation between 2-CEES and the bridging hydroxyls on the secondary building unit of the MOFs. Through the study of 1-chloropentane and diethyl sulfide adsorption, we determined that 2-CEES forms hydrogen bonds through its chlorine atom likely due to geometric constraints within the MOF pore environment. Temperature-programmed desorption experiments aimed at determining desorption energetics reveal that 2-CEES remain adsorbed within the pores of the MOFs until high temperatures, but traditional methods of TPD analysis fail to accurately measure both the enthalpic and entropic interactions of 2-CEES desorption from a single adsorption site. Infrared spectroscopy was able to measure the diffusion of adsorbates within MOFs by tracking the rate of decrease in overall adsorbate concentrations at several temperatures. The results indicate that 2-CEES diffusion through the pores of the MOFs is a slow, activated process that is affected by the size of the pore windows and presence of hydrogen bonding sites. We speculate that diffusion is the rate limiting step in the desorption of HD simulants through Zr-MOFs at lower temperatures. Stochastic simulations were performed in an attempt to deconvolute TPD data in order to extract desorption parameters. Finally, a combination of vacuum-based and ambient-pressure spectroscopic techniques were employed to study the reaction between 2-CEES and an amine-functionalized MOF, UiO-66-NH2. Although the presence of water adsorbed within UiO 66 NH2 under ambient conditions may assist in the reactive adsorption of 2-CEES, the reaction proceeded under anhydrous conditions.
Doctor of Philosophy
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9

Kittle, Joshua D. "Quartz Crystal Microbalance Studies of Dimethyl Methylphosphonate Sorption Into Trisilanolphenyl-Poss Films." Thesis, Virginia Tech, 2006. http://hdl.handle.net/10919/35688.

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Developing methods to detect, adsorb, and decompose chemical warfare agents (CWAs) is of critical importance to protecting military and civilian populations alike. The sorption of dimethyl methylphosphonate (DMMP), a CWA simulant, into trisilanolphenyl-POSS (TPP) films has previously been characterized with reflection absorption infrared spectroscopy, x-ray photoelectron spectroscopy, and uptake coefficient determinations [1]. In our study, the quartz crystal microbalance (QCM) is used to study the sorption phenomena of DMMP into highly ordered Langmuir-Blodgett (LB) films of TPP. In a saturated environment, DMMP sorbs into the TPP films, binding to TPP in a 1:1 molar ratio. Although previous work indicated these DMMP-saturated films were stable for several weeks, DMMP is found to slowly desorb from the TPP films at room temperature and pressure. Upon application of vacuum to the DMMP-saturated films, DMMP follows first-order desorption kinetics and readily desorbs from the film, returning the TPP film to its original state. [1] Ferguson-McPherson, M.; Low, E.; Esker, A.; Morris, J. J. Phys. Chem. B. 2005, 109, 18914.
Master of Science
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10

Boglarski, Stephen L. "Application of hydrogen bond acidic polycarbosilane polymers and solid phase microextraction for the collection of nerve agent simulant /." Download the thesis in PDF, 2006. http://www.lrc.usuhs.mil/dissertations/pdf/Boglarski2006.pdf.

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Books on the topic "Chemical warfare agent simulants"

1

Plunkett, Geoff. Chemical warfare agent sea dumping off Australia. [Canberra?: Dept. of Defence, 2002.

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Plunkett, Geoff. Chemical warfare agent sea dumping off Australia. Canberra: Dept. of Defence, 2003.

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Plunkett, Geoff. Chemical warfare agent (CWA) sea dumping off Australia. [Canberra]: Dept. of Defence, 2002.

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Plunkett, Geoff. Chemical warfare agent (CWA) sea dumping off Australia. [Canberra]: Department of Defence, 2002.

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Bizzigotti, George O. Handbook of chemical and biological warfare agent decontamination. Glendale, AZ: ILM Publications, 2012.

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Agency, United States Central Intelligence. Iraqi mobile biological warfare agent production plants. [Washington, D.C.?]: Central Intelligence Agency, 2003.

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Defense, United States Department of. M8A1 automatic chemical agent alarm: Information paper. [Washington, D.C]: Dept. of Defense, 1997.

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United States. Department of Defense. Possible chemical agent on Scud missile sample: Case narrative. [Washington, D.C.]: Dept. of Defense, 2000.

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United States. Department of Defense. M256 series chemical agent detector kit: Information paper. [Washington, D.C.]: Dept. of Defense, 1999.

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United States. Department of Defense. Chemical agent resistant coating (CARC): Environmental exposure report. [Washington,D.C.]: Dept. of Defense, 2000.

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Book chapters on the topic "Chemical warfare agent simulants"

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Cao, Yachao, Akram Elmahdy, Hanjiang Zhu, Xiaoying Hui, and Howard I. Maibach. "Binding Affinity and Decontamination of Dermal Decontamination Gel (DDGel) to Model Chemical Warfare Agent (CWA) Simulants." In Skin Decontamination, 163–81. Cham: Springer International Publishing, 2019. http://dx.doi.org/10.1007/978-3-030-24009-7_10.

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Thiermann, Horst, Nadine Aurbek, and Franz Worek. "CHAPTER 1. Treatment of Nerve Agent Poisoning." In Chemical Warfare Toxicology, 1–42. Cambridge: Royal Society of Chemistry, 2016. http://dx.doi.org/10.1039/9781782628071-00001.

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Tattersall, John. "CHAPTER 3. Nicotinic Receptors as Targets for Nerve Agent Therapy." In Chemical Warfare Toxicology, 82–119. Cambridge: Royal Society of Chemistry, 2016. http://dx.doi.org/10.1039/9781782628071-00082.

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Worek, Franz, Horst Thiermann, and Timo Wille. "CHAPTER 5. Clinical and Laboratory Diagnosis of Chemical Warfare Agent Exposure." In Chemical Warfare Toxicology, 157–78. Cambridge: Royal Society of Chemistry, 2016. http://dx.doi.org/10.1039/9781782628071-00157.

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Boulet, Camille A., Geoffrey Hung, Douglas E. Bader, Peter Duck, Paul Wishart, and Angela Lai-How. "Capillary Electrophoresis/Nucleic Acid Probe Identification of Biological Warfare Agent Simulants." In Rapid Methods for Analysis of Biological Materials in the Environment, 87–92. Dordrecht: Springer Netherlands, 2000. http://dx.doi.org/10.1007/978-94-015-9534-6_8.

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Stopa, Peter J. "Chemical Warfare Agent Sampling and Detection." In Technology for Combating WMD Terrorism, 91–94. Dordrecht: Springer Netherlands, 2004. http://dx.doi.org/10.1007/978-1-4020-2683-6_10.

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David, Jonathan, and Harald John. "CHAPTER 7. The Impact of New Technologies on the Elucidation of Chemical Warfare Agent Toxicology." In Chemical Warfare Toxicology, 219–58. Cambridge: Royal Society of Chemistry, 2016. http://dx.doi.org/10.1039/9781782628071-00219.

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Moyer, Rudy. "Chemical Warfare Agent Destruction with Solvated Electron Technology." In Mobile Alternative Demilitarization Technologies, 41–52. Dordrecht: Springer Netherlands, 1997. http://dx.doi.org/10.1007/978-94-011-5526-7_3.

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Pascual, Laura, Marta Fernández, José Antonio Dominguez, Luis Jesús Amigo, Karel Mazanec, José Luis Pérez, and Javier Quiñones. "First Measurement Using COUNTERFOG Device: Chemical Warfare Agent Scenario." In Enhancing CBRNE Safety & Security: Proceedings of the SICC 2017 Conference, 93–102. Cham: Springer International Publishing, 2018. http://dx.doi.org/10.1007/978-3-319-91791-7_12.

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Braue, E. H., J. D. Boecker, B. F. Doxzon, R. L. Hall, R. T. Simons, T. L. Nohe, R. L. Stoemer, and S. T. Hobson. "Nanomaterials as Active Components in Chemical Warfare Agent Barrier Creams." In ACS Symposium Series, 153–69. Washington, DC: American Chemical Society, 2005. http://dx.doi.org/10.1021/bk-2005-0891.ch011.

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Conference papers on the topic "Chemical warfare agent simulants"

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Marti, J., D. Matatagui, M. J. Fernandez, J. L. Fontecha, M. Aleixandre, F. J. Gutierrez, M. C. Horrillo, I. Gracia, and C. Cane. "Saw Sensor Array for Chemical Warfare Agent Simulants." In 2009 Spanish Conference on Electron Devices (CDE). IEEE, 2009. http://dx.doi.org/10.1109/sced.2009.4800492.

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Hammell, Robert J., and Robert J. Schafer. "A Fuzzy Associative Memory for the Classification of Chemical Warfare Agent Simulants." In NAFIPS 2007 - 2007 Annual Meeting of the North American Fuzzy Information Processing Society. IEEE, 2007. http://dx.doi.org/10.1109/nafips.2007.383837.

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Kullander, F., L. Landström, H. Lundén, and Pär Wästerby. "Experimental examination of ultraviolet Raman cross sections of chemical warfare agent simulants." In SPIE Defense + Security, edited by Augustus W. Fountain. SPIE, 2015. http://dx.doi.org/10.1117/12.2176538.

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Vrnata, M., A. Sýkorová, E. Maresová, D. Tomecek, S. Havlová, P. Hozák, J. Vlcek, et al. "P5.3 - Detection of Simulants of Chemical Warfare Agents on Textile Chemiresistors." In AMA Conferences 2017. AMA Service GmbH, Von-Münchhausen-Str. 49, 31515 Wunstorf, Germany, 2017. http://dx.doi.org/10.5162/sensor2017/p5.3.

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FountainIII, Augustus W., and William F. Pearman. "Multivariate statistical classification of surface enhanced Raman spectra of chemical and biological warfare agent simulants." In Optics East 2005, edited by Arthur J. SedlacekIII, Steven D. Christesen, Roger J. Combs, and Tuan Vo-Dinh. SPIE, 2005. http://dx.doi.org/10.1117/12.629742.

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Ruiz-Pesante, Orlando, Leonardo C. Pacheco-Londoño, Oliva M. Primera-Pedrozo, William Ortiz, Yadira M. Soto-Feliciano, Deborah E. Nieves, Michael L. Ramirez, and Samuel P. Hernández-Rivera. "Detection of simulants and degradation products of chemical warfare agents by vibrational spectroscopy." In Defense and Security Symposium, edited by Augustus W. Fountain III. SPIE, 2007. http://dx.doi.org/10.1117/12.720344.

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Hu, Jizhou, Hemi Qu, Wenlan Guo, Ye Chang, Wei Pang, and Xuexin Duan. "Film Bulk Acoustic Wave Resonator for Trace Chemical Warfare Agents Simulants Detection in Micro Chromatography." In 2019 20th International Conference on Solid-State Sensors, Actuators and Microsystems & Eurosensors XXXIII (TRANSDUCERS & EUROSENSORS XXXIII). IEEE, 2019. http://dx.doi.org/10.1109/transducers.2019.8808278.

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Srivastava, Avanish Kumar, Dilip K. Shah, T. H. Mahato, A. Roy, S. S. Yadav, S. K. Srivas, and Beer Singh. "Vapour breakthrough behaviour of carbon tetrachloride - A simulant for chemical warfare agent on ASZMT carbon: A comparative study with whetlerite carbon." In CARBON MATERIALS 2012 (CCM12): Carbon Materials for Energy Harvesting, Environment, Nanoscience and Technology. AIP, 2013. http://dx.doi.org/10.1063/1.4810033.

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Globus, Tatiana, Dwight L. Woolard, Tatyana Khromova, Ramakrishnan Partasarathy, Alexander Majewski, Rene Abreu, Jeffrey L. Hesler, Shing-Kuo Pan, and Geoff Ediss. "Terahertz signatures of biological-warfare-agent simulants." In Defense and Security, edited by R. Jennifer Hwu and Dwight L. Woolard. SPIE, 2004. http://dx.doi.org/10.1117/12.549128.

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Dentinger, Claire, Mark W. Mabry, and Eric G. Roy. "Detection of chemical warfare simulants using Raman excitation at 1064 nm." In SPIE Sensing Technology + Applications, edited by Mark A. Druy and Richard A. Crocombe. SPIE, 2014. http://dx.doi.org/10.1117/12.2055212.

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Reports on the topic "Chemical warfare agent simulants"

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Jenkins, R., M. Buchanan, R. Merriweather, R. Ilgner, T. Gayle, J. Moneyhun, and A. Watson. Protocol for determination of chemical warfare agent simulant movement through porous media. Office of Scientific and Technical Information (OSTI), July 1992. http://dx.doi.org/10.2172/7037331.

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Jenkins, R., M. Buchanan, R. Merriweather, R. Ilgner, T. Gayle, J. Moneyhun, and A. Watson. Protocol for determination of chemical warfare agent simulant movement through porous media. Office of Scientific and Technical Information (OSTI), July 1992. http://dx.doi.org/10.2172/10170884.

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Lindsay, Robert S., and Alex G. Pappas. Test Results of Phase 3 Level A Suits to Challenge by Chemical and Biological Warfare Agent and Simulants: Executive Summary. Fort Belvoir, VA: Defense Technical Information Center, August 2003. http://dx.doi.org/10.21236/ada417811.

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Lindsay, Robert S. Tests of Level B Suits - Protection Against Chemical and Biological Warfare Agents and Simulants: Executive Summary. Fort Belvoir, VA: Defense Technical Information Center, April 1999. http://dx.doi.org/10.21236/ada440659.

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Belmonte, Richard B. Tests of Level A Suits - Protection Against Chemical and Biological Warfare Agents and Simulants: Executive Summary. Fort Belvoir, VA: Defense Technical Information Center, June 1998. http://dx.doi.org/10.21236/ada440660.

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Lindsay, Robert S. Tests of Level B Suits - Protection Against Chemical and Biological Warfare Agents and Simulants: Executive Summary. Fort Belvoir, VA: Defense Technical Information Center, July 1999. http://dx.doi.org/10.21236/ada368228.

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Lindsay, Robert S., Suzanne A. Procell, Elaina H. Harrison, and Alex G. Pappas. Test Results of ChemiCover Dress Level B Suit to Challenge by Chemical and Biological Warfare Agents and Simulants. Fort Belvoir, VA: Defense Technical Information Center, September 2004. http://dx.doi.org/10.21236/ada426949.

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White, William E. Quantum Chemical Study of the Phosphite-Phosphonate Tautomerization: Applications to bis(2-Ethylhexyl) Phosphonate (BIS) and Other Simulants for Chemical Warfare Agents. Fort Belvoir, VA: Defense Technical Information Center, November 2002. http://dx.doi.org/10.21236/ada410497.

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Linsay, Robert S., John M. Baranoski, and Alex G. Pappas. Test Results of Air-Permeable Charcoal Impregnated Suits to Challenge by Chemical and Biological Warfare Agents and Simulants: Summary Report. Fort Belvoir, VA: Defense Technical Information Center, September 2002. http://dx.doi.org/10.21236/ada440657.

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Lindsay, Robert S., and Alex G. Pappas. Test Results of Air-Permeable Charcoal Impregnated Suits to Challenge by Chemical and Biological Warfare Agents and Simulants: Executive Summary. Fort Belvoir, VA: Defense Technical Information Center, September 2002. http://dx.doi.org/10.21236/ada440658.

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