Theoretical Chemical Characterization of Energetic Materials

2005 ◽  
Vol 896 ◽  
Author(s):  
Betsy Mavity Rice ◽  
Edward F. C. Byrd
Keyword(s):  
Energetic Materials ◽  
Atomistic Simulation ◽  
State Of The Art ◽  
Energetic Material ◽  
Chemical Characterization ◽  
Theoretical Chemistry ◽  
Atomistic Simulations ◽  
Simulation Methods ◽  
Design Development

AbstractOur research is focused on developing computational capabilities for the prediction of properties of energetic materials associated with performance and sensitivity. Additionally, we want to identify and characterize the dynamic processes that influence conversion of an energetic material to products upon initiation. We are attempting to achieve these goals through the use of standard atomistic simulation methods. In this paper various theoretical chemistry methods and applications to energetic materials will be described. Current capabilities in predicting structures, thermodynamic properties, and dynamic behavior of these materials will be demonstrated. These are presented to exemplify how information generated from atomistic simulations can be used in the design, development, and testing of new energetic materials. In addition to illustrating current capabilities, we will discuss limitations of the methodologies and needs for advancing the state of the art in this area.

Theoretical chemical characterization of energetic materials

2006 ◽  
Vol 21 (10) ◽  
pp. 2444-2452 ◽  
Author(s):  
Betsy M. Rice ◽  
Edward F.C. Byrd
Keyword(s):  
Energetic Materials ◽  
Atomistic Simulation ◽  
State Of The Art ◽  
Energetic Material ◽  
Chemical Characterization ◽  
Theoretical Chemistry ◽  
Atomistic Simulations ◽  
Simulation Methods ◽  
Design Development

Our research is focused on developing computational capabilities for the prediction of properties of energetic materials associated with performance and sensitivity. Additionally, we want to identify and characterize the dynamic processes that influence conversion of an energetic material to products upon initiation. We are attempting to achieve these goals through the use of standard atomistic simulation methods. In this paper, various theoretical chemistry methods and applications to energetic materials will be described. Current capabilities in predicting structures, thermodynamic properties, and dynamic behavior of these materials will be demonstrated. These are presented to exemplify how information generated from atomistic simulations can be used in the design, development, and testing of new energetic materials. In addition to illustrating current capabilities, we will discuss limitations of the methodologies and needs for advancing the state of the art in this area.

scholarly journals Nanostructured Energetic Materials with Sol-gel Methods

2003 ◽  
Vol 800 ◽  
Author(s):  
Alexander E. Gash ◽  
Joe H. Satcher ◽  
Randall L. Simpson ◽  
Brady J. Clapsaddle
Keyword(s):  
Thermal Properties ◽  
Energetic Materials ◽  
Energetic Material ◽  
Sol Gel ◽  
Small Scale ◽  
Fine Grained ◽  
Electron Microscopies ◽  
Burn Rate ◽  
Scanning Electron

AbstractThe utilization of sol-gel chemical methodology to prepare nanostructured energetic materials as well as the concepts of nanoenergetics is described. The preparation and characterization of two totally different compositions is detailed. In one example, nanostructured aerogel and xerogel composites of sol-gel iron (III) oxide and ultra fine grained aluminum (UFG Al) are prepared, characterized, and compared to a conventional micron-sized Fe2O3/Al thermite. The exquisite degree of mixing and intimate nanostructuring of this material is illustrated using transmission and scanning electron microscopies (TEM and SEM). The nanocomposite material has markedly different energy release (burn rate) and thermal properties compared to the conventional composite, results of which will be discussed. Small-scale safety characterization was performed on the nanostructured thermite. The second nanostructured energetic material consists of a nanostructured hydrocarbon resin fuel network with fine ammonium perchlorate (NH4ClO4) oxidizer present.

scholarly journals Coating and Characterization of Mock and Explosive Materials

2012 ◽  
Vol 2012 ◽  
pp. 1-5 ◽  
Author(s):  
Emily M. Hunt ◽  
Matt Jackson
Keyword(s):  
Energetic Materials ◽  
Energetic Material ◽  
Precision Control ◽  
Explosive Materials ◽  
Coated Materials ◽  
Air Stream ◽  
High Bulk Density ◽  
Comprehensive Comparison ◽  
High Bulk

This project develops a method of manufacturing plastic-bonded explosives by using use precision control of agglomeration and coating of energetic powders. The energetic material coating process entails suspending either wet or dry energetic powders in a stream of inert gas and contacting the energetic powder with atomized droplets of a lacquer composed of binder and organic solvent. By using a high-velocity air stream to pneumatically convey the energetic powders and droplets of lacquer, the energetic powders are efficiently wetted while agglomerate drying begins almost immediately. The result is an energetic powder uniformly coated with binder, that is, a PBX, with a high bulk density suitable for pressing. Experiments have been conducted using mock explosive materials to examine coating effectiveness and density. Energetic materials are now being coated and will be tested both mechanically and thermally. This allows for a comprehensive comparison of the morphology and reactivity of the newly coated materials to previously manufactured materials.

State-of-the-Art Review : Antithrombotic Agents from Hematophagous Animals

1996 ◽  
Vol 2 (2) ◽  
pp. 75-82 ◽  
Author(s):  
Fritz Markwardt
Keyword(s):  
State Of The Art ◽  
Proteolytic Enzymes ◽  
Blood Platelets ◽  
Chemical Characterization ◽  
Coagulation Factors ◽  
The Past ◽  
Naturally Occurring ◽  
Preclinical And Clinical Studies ◽  
Medicinal Leeches

Bloodsucking animals produce anticoagu lantly effective substances that are a challenge to coagu lation studies. In the past 40 years efforts have been fo cused on the isolation and chemical characterization of such agents as well as on the clarification of their modes of action. Following the success in the development of the anticoagulant agent hirudin from medicinal leeches, these naturally occurring anticoagulants were recently in vestigated as a source of antithrombotics for pharmaceu tical use. These polypeptides or miniproteins were shown to be specific inhibitors of certain coagulation factors that block either the formation or the effect of thrombin or are supported by substances that inhibit the aggregation and adhesion of blood platelets and by proteolytic enzymes with fibrinolytic activity. By advances in biotechnology of protein-like substances, especially gene technology, these antithrombotics have been obtained in amounts suf ficient for preclinical and clinical studies. Thus, the in vestigation of the anticoagulant agents from hematopha gous animals offers a new line of research in antithrom botic drugs. Key Words: Bloodsucking animals— Naturally occurring anticoagulants—Fibrinolytics and platelet inhibitors.

Ultrafast Dynamics of Nanotechnology Energetic Materials

2005 ◽  
Vol 896 ◽  
Author(s):  
Hyunung Yu ◽  
Selezion A. Hambir ◽  
Dana D. Dlott
Keyword(s):  
Chemical Reaction ◽  
Energetic Materials ◽  
Atomistic Simulation ◽  
Reaction Dynamics ◽  
Ultrafast Dynamics ◽  
Simulation Methods ◽  
Length Scales ◽  
Al Nanoparticles ◽  
Explosive Performance ◽  
Chemical Reaction Dynamics

AbstractOur work involves understanding the chemical reaction dynamics of nanotechnology energetic materials on the time and length scales of individual molecules or nanoparticles. These types of measurements provide insights into fundamental mechanisms and make a close connection to modern atomistic simulation methods. We are especially interested in the relationships between performance and nanostructure. We have developed a number of diagnostic instruments in our laboratory that can be used to probe chemical reaction dynamics, reaction propagation over short length scales, and explosive performance. Some recent results on energetic materials containing Al nanoparticles and either nitrocellulose (NC) or Teflon oxidizers are presented.

scholarly journals Tire Particle Emissions: Demand on Reliable Characterization

2020 ◽  
Vol 48 (2) ◽  
pp. 107-122
Author(s):  
Maria E. Dalmau ◽  
Klaus Augsburg ◽  
Felix Wenzel ◽  
Valentin Ivanov
Keyword(s):  
Environmental Science ◽  
Experimental Approach ◽  
State Of The Art ◽  
Deep Understanding ◽  
Chemical Characterization ◽  
Particle Emissions ◽  
Physical Chemical ◽  
Urgent Task ◽  
Tire Wear

ABSTRACT: Tire emissions are recently becoming an important topic in environmental science and among visionary automotive engineers. Deep understanding of the mechanisms involved in tire wear and emissions and their reliable physical/chemical characterization should be assumed as an urgent task. With the aim to contribute to a trustworthy characterization of tire wear and emissions, this paper presents both (i) analysis of state-of-the-art in this field and (ii) a first experimental approach to the collection of particles from a rotating tire in a new developed test box.

Toward reliable characterization of energetic materials: interplay of theory and thermal analysis in the study of the thermal stability of tetranitroacetimidic acid (TNAA)

2018 ◽  
Vol 20 (46) ◽  
pp. 29285-29298 ◽  
Author(s):  
Vitaly G. Kiselev ◽  
Nikita V. Muravyev ◽  
Konstantin A. Monogarov ◽  
Pavel S. Gribanov ◽  
Andrey F. Asachenko ◽  
...  
Keyword(s):  
Thermal Stability ◽  
Thermal Analysis ◽  
Thermal Decomposition ◽  
Quantum Chemistry ◽  
Energetic Materials ◽  
Energetic Material ◽  
Kinetics And Mechanism ◽  
Mechanism Of Thermal Decomposition ◽  
Thermal Stability Of

Kinetics and mechanism of thermal decomposition of tetranitroacetimidic acid, a novel green energetic material, were studied using complementary thermoanalytical methods (DSC and TGA) and quantum chemistry (CCSD(T)-F12).

Atomistic Simulations of the (1014) Surface of Carbonate Minerals

2000 ◽  
Vol 620 ◽  
Author(s):  
Kate Wright ◽  
Randall T. Cygan ◽  
Ben Slater
Keyword(s):  
Atomistic Simulation ◽  
Atomistic Simulations ◽  
Simulation Methods ◽  
Carbonate Group ◽  
Surface Energies ◽  
Influence Of Water ◽  
Dry And Wet Conditions ◽  
Potential Parameters ◽  
Water Species ◽  
Monolayer Coverage

ABSTRACTAtomistic simulation methods have been used to model the structure of the (1014) surfaces of calcite, dolomite, and magnesite under dry and wet conditions. The potential parameters for the carbonate and water species contain shell terms to model the polarizability of the oxygen atoms. These static calculations show that the surfaces undergo relaxation leading to the rotation and distortion of the carbonate groups with associated movement of cations. The dry surface energies are 0.322, 0.247, and 0.256 Jm−2 for calcite, dolomite, and magnesite respectively. The influence of water on the surface structure and energies has been investigated for monolayer coverage. When fully hydrated with a monolayer of water, the surface energy for calcite is reduced indicating a stabilization of the surface with hydration. The extent of carbonate group distortion is greater for the dry surfaces compared to the hydrated surfaces, and for the dry calcite relative to that for dry magnesite.

Coating and Characterization of Energetic Materials

2010 ◽  
Author(s):  
Emily M. Hunt ◽  
Matt Jackson
Keyword(s):  
Energetic Materials ◽  
Energetic Material ◽  
Precision Control ◽  
Explosive Materials ◽  
Coated Materials ◽  
Air Stream ◽  
High Bulk Density ◽  
Comprehensive Comparison ◽  
High Bulk

This project develops a method of manufacturing Plastic Bonded Explosives by using use precision control of agglomeration and coating of energetic powders. The energetic material coating process entails suspending either wet or dry energetic powders in a stream of inert gas and contacting the energetic powder with atomized droplets of a lacquer composed of binder and organic solvent. By using a high velocity air stream to pneumatically convey the energetic powders and droplets of lacquer, the energetic powders are efficiently wetted while agglomerate drying begins almost immediately. The result is an energetic powder uniformly coated with binder; i.e., a PBX, with a high bulk density suitable for pressing. Experiments have been conducted using mock explosive materials to examine coating effectiveness and density. Energetic materials are now being coated and will be tested both mechanically and thermally. This allows for a comprehensive comparison of the morphology and reactivity of the newly coated materials to previously manufactured materials.

Synthesis and Characterization of Nanocrystalline Oxidizer/Monopropellant Formulations

2003 ◽  
Vol 800 ◽  
Author(s):  
Thomas B. Brill ◽  
Bryce C. Tappan ◽  
Jun Li
Keyword(s):  
Energetic Materials ◽  
Freeze Drying ◽  
Energetic Material ◽  
Sol Gel ◽  
Impact Testing ◽  
Nano Particle ◽  
High Solids ◽  
Resorcinol Formaldehyde ◽  
Gel Processing

ABSTRACTThe objective of this work is to try to create new behaviors of energetic materials by using sol-gel processing and freeze drying to incorporate the energetic material into the fuel matrix at the nano particle size scale. Hydrazinium diperchlorate ([N2H6][ClO4]2) and resorcinol-formaldehyde were chosen in one example, and CL-20 and nitrocellulose were chosen in another. High solids loadings were achieved by the cryogel method. Characterization was carried out by elemental analysis, SEM, TEM, AFM, T-jump/FTIR spectroscopy, DSC, and drop-weight impact testing. The nanoscale formulations do indeed exhibit several different behaviors, such as enhanced burning characteristics and unusual morphologies, and appear to be a promising direction to pursue.

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