... Descriptors : *ENERGETIC PROPERTIES, QUANTUM ... MOLECULAR DYNAMICS, CHEMICAL REACTIONS ... THRUST, QUANTUM CHEMISTRY ...
DTIC Science & Technology
This final report describes the initial two phases of the overall project. In the first phase, accurate barriers and energetics were calculated for 7 reactions involved in O(3P) oxidation of hydrocarbons. This was done by MRCI/CASSCF ab initio calculation...
National Technical Information Service (NTIS)
... Descriptors : *REACTION KINETICS, *ELECTROCHEMISTRY ... ELECTRON TRANSFER, *ENERGETIC ... EXCHANGE REACTIONS, MODELS ...
The authors have improved their ability to model the response of energetic materials to thermal stimuli and the processes involved in the energetic response. Traditionally, the analyses of energetic materials have involved coupled thermal transport/chemical reaction codes. This provides only a reasonable estimate ...
Energy Citations Database
We have improved our ability to model the response of energetic materials to thermal stimuli and the processes involved in the energetic response. Traditionally, the analyses of energetic materials have involved coupled thermal transport/chemical reaction codes. This provides only a reasonable estimate of the time ...
... Title : Simulation of Reaction for the Design of Energetic Materials, Resistant Coatings, and Laser Protection Devices. Descriptive Note : Final rept. ...
... of Energetic Ions with Thin Film Surfaces. ... METAL FILMS, *THIN FILMS, *CHEMICAL REACTIONS, SURFACE ANALYSIS, LAMINATES ...
The realistic and detailed description of an energetic heavy ion reaction requires a Multi Module Model, where the different stages of the reaction are each described with a suitable theoretical approach. One fluid dynamical models provide an adequate and accurate description of the middle stages of the ...
Taking |D(H(2)O)(x)|[AlSiO(4)] based materials (where D is Li, Na, K, Rb or Cs) as an archetypal aluminosilicate system, we use accurate density functional theory calculations to demonstrate how the substitution of silicon cations in silica, with pairs of aluminium and (alkali metal) cations, changes the energetic ordering of different competing ...
PubMed
We must improve our ability to model the response of energetic ma@ to thmnal stimuli and the processes involved m the energetic response. Traditionally, the analyses of energeuc have mvolved coupled thermal chemical reaction codes. This provides only a reasonable estimate of the dw and location of ensuing rapid ...
DOE Information Bridge
... DYNAMICS, *MATERIALS, *CHEMICAL REACTIONS, *ENERGETIC PROPERTIES ... INORGANIC CHEMISTRY PHYSICAL CHEMISTRY ...
... Descriptors : *DYNAMICS, *SOLIDS, *CHEMICAL REACTIONS, *ENERGETIC ... FORCE RESEARCH, MODELS, QUANTUM CHEMISTRY ...
... Descriptors : *CHEMICAL REACTIONS, *RDX, *NITRAMINES, COMPUTERIZED ... Subject Categories : PHYSICAL CHEMISTRY THEORETICAL ...
We revisit the molecular line growth mechanism of styrene on the hydrogenated Si(001) 2x1 surface. In particular, we investigate the energetics of the radical chain reaction mechanism by means of diffusion quantum Monte Carlo (QMC) and density functional theory (DFT) calculations. For the exchange correlation (XC) functional we use the non-empirical ...
The goal of this research is to identify advanced optical procedures appropriate for the study of energetic materials and their reactions, develop these techniques as required, assess their utility to the energetic material community, and then aid in the ...
The reaction of vinylidene (CH2C) with acetylene may be an initiating reaction in soot formation. We
NASA Technical Reports Server (NTRS)
The response of a system containing an energetic material (EM) to an abnormal thermal environment is termed cookoff. To predict the violence of reaction of confined energetic materials during cookoff requires a description of the relevant physical processes that occur on time scales Ranging from days to submicroseconds. The ...
... Title : Reaction Mechanisms of Energetic Materials in the Condensed Phase: Long-term Aging, Munition Safety and Condensed-Phase Processes ...
The kinetics mechanism of the dissociation reactions in a NO/SO2/N2/O2 system was investigated in consideration of energetic electrons' impacts on a non-thermal plasma. A model was derived from the Boltzmann equation and molecule collision theory to predict the dissociation reaction rate coefficients. Upon comparison with available ...
NASA Astrophysics Data System (ADS)
... plate intermediate and a target-in-vacuum capability. The expansion of reaction intermediates into vacuum will quench subsequent reactions and ...
This grant supported research and training associated with studies of the energetics and dynamics of transient species and termolecular reactions.
... CHEMICAL REACTIONS, ENERGETIC PROPERTIES, CYCLIC COMPOUNDS, DIMERS, HEAT OF FORMATION, HEAT OF REACTION. ...
... derivative. Work was initiated on the synthesis of nitro-substituted biazetidines and fused tetrahydropyran derivatives. Reactions ...
... protocol. For example to identify the species, the STMBMS instrument (1) and the FTICR mass spectrometer (5) are used. ...
... THE RELATIVE MATRIX DEACTIVATION RATES OF THE HIGHLY ENERGETIC SULFIDE-OXYGEN-ATOM PRECURSOR COMPLEX. ...
... ENERGETIC PROPERTIES, RECYCLED MATERIALS, SYMPOSIA, REACTION KINETICS, EXPLOSIVES, PROPULSION SYSTEMS, DATA ...
... Descriptors : *ENERGY TRANSFER, *AZINES, MOLECULES, EXCITATION, EXPLOSIVES, CHEMICAL REACTIONS, COLLISIONS. ...
-Pair Energetics and Decay Mechanisms in Reaction Centers Containing Anthraquinones, Naphthoquinones
E-print Network
Reactions of organometallic compounds were reviewed. The relationship of bond energy to reactivity was emphasized.
We applied our recently developed protocol of the conductor-like continuum model of solvation to describe the title reaction in aqueous solution. The model has the unique feature of the molecular cavity being dependent on the atomic charges in the solute, and can be extended naturally to transition states and reaction pathways. It was used to calculate the ...
... systems of three and four ion pairs, to illustrate the effectiveness of the FMO method in accurately describing complex molecular clusters, with the ...
... along with systems of three ion pairs, to illustrate the effectiveness of the FMO method in accurately describing complex molecular clusters, with the ...
... Density Prediction Herman L. Ammon (Department of Chemistry and Biochemistry ... The work- horse refinement code WMIN, developed in the late ...
... The parameter used to model the solvent effects is the collision frequency α, which is related to the liquid density � of the system. ...
Large-scale neutral-beam auxillary heating of plasmas has led to new plasma operational regimes which are often dominated by fast ions injected via the absorption of an energetic beam of hydrogen neutrals. An accurate simulation of the slowing down and transport of these fast ions requires an intimate knowledge of the hydrogenic neutral deposition on each ...
Energetic materials are unique for having a strong exothermic reactivity, which has made them desirable for both military and commercial applications. Energetic materials are commonly divided into high explosives, propellants, and pyrotechnics. We will focus on high explosive (HE) materials here, although there is a great deal of commonality between the ...
A protein structure should provide the information needed to understand its observed properties. Significant progress has been made in developing accurate calculations of acid/base and oxidation/reduction reactions in proteins. Current methods and their strengths and weaknesses are discussed. The distribution and calculated ionization states in a survey of ...
PubMed Central
Common throughout sol-gel chemistry, including zeolite synthesis, aluminosilicate glass formation and geopolymerisation, is the process of inorganic oxide polymerisation and deprotonation. In this investigation, some of the fundamental reactions occurring during zeolite synthesis and geopolymerisation at high pH are investigated using density functional theory (DFT), and are ...
Two of the most challenging problems of Organometallic chemistry (loosely defined) are pollution control with the large space velocities needed and nitrogen fixation, a process so capably done by nature and so relatively poorly done by man (industry). For a computational chemist these problems are on the fringe of what is possible with conventional computers (large models needed and ...
To accurately determine the reaction path and its energetics for enzymatic and solution-phase reactions, we present a sequential sampling and optimization approach that greatly enhances the efficiency of the ab initio quantum mechanics/molecular mechanics minimum free-energy path (QM/MM-MFEP) method. In the ...
We have developed a new ReaxFF reactive force field to describe accurately reactions of hydrocarbons with vanadium oxide catalysts. The ReaxFF force field parameters have been fit to a large quantum mechanics (QM) training set containing over 700 structures and energetics related to bond dissociations, angle and dihedral distortions, ...
A theoretical/computational research program to develop methods, simulate complex reactions, and investigate the fundamental chemical dynamics of reactions of nitramine energetic materials occurring under various experimental conditions has been carried o...
The formation and interaction of ultracold polar molecules is a topic of active research. Understanding possible reaction paths and molecular combinations requires accurate studies of the fragment and product energetics. We have calculated accurate gradient optimized ground-state structures and zero-point corrected ...
In the following paper, a new integral equation method which solves realistic quantum mechanical three dimensional reactive scattering problems in chemical reactions is presented in detail. Unlike conventional differential equation approaches which have been very successful in nonreactive scattering calculations but are rather difficult to implement in reactive scattering ...
... Title : Ionic Atmosphere Effects on the Energetics of Thermal and Optical Electron-Exchange Reactions: Application to Ferrocenium-Ferrocene Self ...
Page 1. Advanced Energetic Materials for Agent Defeat: Impact-Driven Reactions in Biocidal Reactive Materials for WMD Applications ...
QM/MM methods are widely used for studies of reaction mechanisms in water and protein environments. Recently, we have developed the VB/MM method in which the QM part is implemented by the ab initio valence bond (VB) method. Here, we report on further improvement of the VB/MM method which makes it possible to use the method for reactivity studies in systems where the QM and MM ...
To develop robust models for predicting the response of munitions under abnormal conditions associated with cookoff, it is necessary to be able to accurately characterize the following: the time to ignition, the location of the ignition point within the munition, and the combustive behavior of the damaged energetic material after ignition. For, the ...
Accurate hybrid stochastic simulation of a system of coupled chemical or biochemical reactions reactions, approximates the fast reactions as a continuous Markov process, using a chemical Langevin multiple slow reactions may occur within a time step of the numerical integration of the chemical ...
A one-term method for extrapolating equilibrium constants for aqueous reactions is proposed which is based on the observation that the change in free energy of a well-balanced isocoulombic reaction is nearly independent of temperature. The current practice in extrapolating log K values for isocoulombic reactions is to omit the C p ...
In the field of composite energetic materials, properties such as ingredient distribution, particle size, and morphology affect both sensitivity and performance. Since the reaction kinetics of composite energetic materials are typically controlled by the ...
Initiation of insensitive high explosives requires a boosting system using more sensitive and usually more energetic explosives. However, problems arise if the booster material is too energetic. The initiability of some insensitive but less energetic high...
Partial contents: Data collection in fast reactions; Energetic material synthesis; Initiation and detonation models; Energetic polymers; Non-ideal explosives; Experimental examination of detonation and combustion; Propellant combustion; Applied explosives...
To ensure the quality of chemical explosives, analytical tests are performed on the materials. One of the most fundamental measurements is that of heat released during an exothermic reaction. Because only small amounts, less than 20 mg, of explosive material can be removed from most weapons, special techniques and instruments must be used to measure a heat output of a few tens ...
In order to achieve accurate energetics for surface reactions, first-principles calculations are performed using a cluster embedding theory. The projects dealing with hydrocarbon reactions and CO adsorption and dissociation on nickel and iron address fundamental questions related to surface reactivity. The study of ...
Using a structure generated by induced fit modeling of the protein-ligand complex, the reaction path for hydrogen atom abstraction in P450 BM3 is studied by means of mixed QM/MM methods to determine the structures and energetics along the reaction path. The IFD structure is suitable for hydrogen atom abstraction at the ?-1 position. ...
Experimental determinations of ion dissociation energetics and kinetics are made using the threshold photoelectron-photoion coincidence (TPEPICO) technique. The objects of study are the energy-selected gas-phase ions of 1,3-butadiene, 3-methylcyclopropene, 2- bromobutane, tetraethylsilane, triethylsilane and diethylsilane. Vacuum ultraviolet photoelectron spectroscopy is the ...
Under certain conditions, reactive chemicals may proceed into uncontrolled chemical reaction pathways with rapid and significant increases in temperature, pressure, and/or gas evolution. Reactive chemicals have been involved in many industrial incidents, and have harmed people, property, and the environment. Evaluation of reactive chemical hazards is critical to design and ...
Understanding the response of energetic materials to thermal or shock loading at the atomistic level demands a highly accurate description of the reaction dynamics of million atom systems to capture the complex chemical and mechanical behavior involved: nonequilibrium energy/mass transfer, molecule excitation and decomposition under ...
We report the results of a local density functional investigation of the energetics of some isomerization reactions, involving the conversions of several unsaturated systems to highly strained molecules related to triprismane and tetrahedrane. The program...
The achievements of this five-year project are summarized. The primary achievement is the development of a new paradigm to investigate the complex reaction processes that control the behavior of heterogeneous energetic materials in munitions throughout th...
Beams of short-lived, unstable nuclei have opened new dimensions in studies of nuclear structure and reactions. Such beams also provide key information on reactions that take place in our sun and other stars. Status and prospects of the physics with energetic radioactive beams are summarized.
Infrared and ultraviolet absorption spectra have been obtained for a number of reaction intermediates which are expected to play important roles in the decomposition and combustion of energetic materials. In order to prevent molecular diffusion and subseq...
The structure and burning rate of an unconfined deflagration propagating through a porous energetic material is analyzed in the limit of merged condensed and gas-phase reaction zones. A global two-step reaction mechanism, applicable to certain types of de...
... of vibrating molecules, potentially extending the limits with which matter can be ... to identify explosives in the presence of other volatile compounds. ...
Geometrical structures and energetic properties for different tautomers of adenine are calculated in
... A convenient one-step preparation of hydrazinium nitrates by the reaction of tertiary amines or azaarenes with hydroxylamine-O-sulfonic ...
... Abstract : A convenient one-step preparation of hydrazinium nitrates by the reaction of tertiary amines or azaarenes with hydroxylamine-O-sulfonic ...
... by expanding into an aqueous solution of SDS ... REACTIONS, INSENSITIVE EXPLOSIVES, AQUEOUS SOLUTIONS, SUPERCRITICAL FLOW, RDX. ...
... spectroscopy and photodissociation spectroscopy have been utilized to determine the structure of transient species: Incoherent control of reaction ...
... Deuteration of hydrogen halides, water, ammonia, and hydronium ion decreases the bond length and the magnitude of negative partial atomic ...
... Test and Evaluation (RDT&E) data. ... Descriptors : *HIGH EXPLOSIVES, *ENERGETIC PROPERTIES, SYMPOSIA, REACTION ...
Aug 19, 2011 ... A manuscript on the reactions of pyridine radical cation with acetylene is ... The energetics for hydrogen addition to naphthalene cations. ...
NASA Website
Ab initio quantum chemistry methods are used to study the energetics of interactions of O atoms with
... Sealed metal containers might, however, be suitable. ... to exemplify some of the more energetic reactions ... an igniter are mentioned, dense carbon will ...
Mar 1, 2005... a result of chemical reactions triggered by energetic particles from ... This study demonstrates that scientists searching for signs of ...
... with the HD1.3 system energetic material detonating and the ... CAPACITY( QUANTITY), STRUCTURAL PROPERTIES, MATERIALS, REACTION TIME ...
... form. Keywords: Thermal decomposition, Kinetics, Pressure, Reaction mechanism, Chemical stability, HMX, Nitromethane. ...
... The experiments revealed a decreasing plasma pressure, plasma temperature and plasma number density as plasma is leaving the capillary ...
... The results of heavy ion experiments test models for compound nuclei at high excitation and reactions mechanisms yielding products far from the ...
... ETHERS, SOLVENTS, MOLECULAR STRUCTURE, ELECTRON TRANSFER, EXCHANGE, CHAIN REACTIONS, ELECTRON PARAMAGNETIC ...
... and Dynamical Aspects of Proton Transfer Reactions in Solution ... dynamical aspects of proton transfers are treated ... The dynamics of transfer of a light ...
... Abstract : This grant supported research and training associated with studies of the energetics and dynamics of transient species and termolecular ...
... DROPS, FUEL SPRAYS, ENERGETIC PROPERTIES, COMBUSTION CHAMBER LINERS, COOLING, REACTION KINETICS, SIZES(DIMENSIONS ...
... that are about twice that for initial conditions in which the energy is equally distributed among all the modes or localized in the CH stretching modes. ...
... OPENING(PROCESS), QUANTUM CHEMISTRY, CHEMICAL REACTIONS, RELEASE, RINGS, ENERGETIC PROPERTIES, AZOLES. ...
... A Lennard-Jones potential equation was used to represent the exothermic reaction between diatomic hydrogen and chlorine molecules. ...
A new optical spectroscopy system consisting of a monochromator, photomultiplier tubes (PMT), piezoelectric pressure sensor and digital phosphor oscilloscope was established to study spectrum and ignition delay time of benzene in quick reaction in a high temperature shock tube. A new method of determining ignition delay time of energetic materials behind ...
... is also greatly appreciated: Millard Snow, Robert ... used to distinguish these reactions were impact ... freshly damaged propellant on reaction rater and ...
... sponding AG* values extracted from reaction rates for the Co(dmg)3 (BF),+ - ia Cp.Fe reaction (dmg - deprotonated dimethylglyoxime) studied by ...
... accurate kinetic data and reaction schemes for both the home eneous and heterogeneous reactions of possible pollutants. The rate constants and ...
The status of the following programs is reported: study of the stereochemistry of halogen atom or ion reactions produced via (eta,$gamma$) or (IT) nuclear reactions with diastereomeric molecules; study of nuclear decay induced reactions of halogen species with organic compounds in the gas phase; decay-induced labelling of ...
Communication: Energetics of reaction pathways for reactions of ethenol with the hydroxyl radical find high multireference character for abstraction of H from the OH group of ethenol also called vinyl for reaction of OH with ethenol are predicted by multireference M�ller�Plesset perturbation theory with active
Transient frictional heating during earthquake slip induces dehydroxylation of phyllosilicate minerals. As this reaction is endothermic and releases H2O, it affects dynamic fault weakening and the energetics of earthquakes. To quantitatively evaluate this effect, accurate determination of both the kinetic parameters of the ...
... and PMP4 levels to obtain a more accurate dissociation energy. ... energetically favored dissociation energy is 73 kcal/mol into Si2 N + Si, which is ...
We report reaction paths for two prototypical chemical reactions: Li + HF, an electron transfer reaction, and OH + H/sub 2/, an abstraction reaction. In the first reaction we consider the connection between the energetic terms in the reaction path ...
Oct 16, 2006 ... The thermochemistry of the volatilization reactions is not well characterized, preventing accurate understanding and prediction of the ...
A Fabry-Perot interferometer on the DE-2 satellite measured a surface glow near 732 nm at an altitude of 250 km. By comparison with the mesospheric nightglow, the hydroxyl radical was implicated as the fluorescing species. Unfortunately, the identification was not clear cut, since the spectrum showed an additional feature not observed in the nightglow. Calculations indicated that this feature ...
The Cosmic Ray Energetics And Mass (CREAM) instrument flew on a high altitude balloon in Antarctica in 2004 2005 for a record breaking 42 days. An array of detectors was deployed to identify cosmic rays and measure their energies up to several hundred TeV. A major science goal is the measurement of secondary nuclei at high energy (produced by spallation ...
Ab initio quantum mechanical calculations on small hydration complexes involving the nitrate anion are reported. The self-consistent field method with accurate basis sets has been applied to compute completely optimized equilibrium geometries, vibrational frequencies, thermochemical parameters, and stable site labilities of complexes involving 1, 2, and 3 waters. The most ...
Current methods for calculating spallation reactions over various energy ranges are described and evaluated. Recent semiempirical fits to existing data will probably yield the most accurate predictions for these reactions in general. However, if the produ...
Traditional reactive flow modeling provides a computational representation of shock initiation of energetic materials. Most reactive flow models require ad hoc assumptions to obtain robust simulations, assumptions that result from partitioning energy and volume change between constituents in a reactive mixture. For example, most models assume pressure and/or temperature ...
A comparative study of collisional energy relaxation of fast oxygen atoms is carried out for the Mars and Earth atmospheres. The rate of energy loss of hot O(3 P) atoms , which are produced by various photo-chemical and ion reactions, has been computed at different altitudes. Monte Carlo simulations of the energy relaxation process and formation of upward fluxes of ...
Fusion materials experiments require accurate neutron dosimetry measurements and damage calculations. Neutron cross section measurements are described for application at fission reactors, accelerator neutron sources, fusion reactors, and spallation neutron sources. For fission reactors work is in progress to resolve integral/differential discrepancies and to develop new ...
Syllabus for course at UC Berkeley. "Nuclear Reactions and Radiations. Four hours of lecture per week. Energetics and kinetics of nuclear reactions and radioactive decay, fission, fusion, and reactions of energetic neutrons, properties of the fission products and the actinides; nuclear models ...
NSDL National Science Digital Library
A molecular mechanism of the energetic coupling of a sequence of electron transfer reactions to endergonic reactions is proposed and discussed from a physical point of view. The scheme represents a synthesis of concepts of electron transfer by tunneling and the conformational and chemiosmotic aspects of energy coupling processes. Its ...
Chlorinated hydrocarbons (CHCs) are the most common contaminant found at hazardous waste sites and are the most prevalent contaminants on U.S. Department of Energy (DOE) weapons production sites. Many of the CHCs are either known or suspected carcinogens and thus pose health risks to the public and/or site workers. Unlike simple hydrocarbons, CHCs are resistant to biodegradation, but can degrade ...
We investigate the energetics of reactions involving pairs of alkali-metal dimers. Atom exchange reactions to form homonuclear dimers are energetically allowed for some but not all of the heteronuclear dimers. We carry out high-level electronic structure calculations on the potential energy surfaces of all the ...
Density functional theory with gradient corrections has been employed to study the reaction pathways and the reaction energetics for the transformations of CH4 to C and H on a Pd(100) surface. On examination of transition state structures identified in each elementary reaction, a clear relationship between the ...
The synthesis of the following energetic monomers was investigated: 2,2,2-Fluorodinitroethoxyoxirane, beta-fluorodinitromethylcaprolactone; glycidyl bis(fluorodinitroethyl)amine. The reaction of fluorodinitromethyl and nitro-substituted diols with formald...
Energetic adsorption of molecules on surfaces is known to either trigger local chemical reactions or initiate the recoil of adsorbates away from the surface. Now, another possible outcome has been observed -- the long-range 'cart-wheeling' of energetic molecules across a surface.
The density distribution of cylindrically symmetric deuterium plasmas can be measured by probing the plasma with an energetic deuterium beam and observing the protons from the D(d,p)T reaction. This technique measures the absolute deuterium density with g...
The overall goal of this research program is to evaluate the feasibility of using inertial electrostatic forces to confine energetic plasmas capable of sustaining fusion reactions. A continuation of the theoretical studies has shown that highly energetic ...
Gamma ray line emission from nuclear deexcitation following energetic particle reactions is evaluated. The compiled nuclear data and the calculated gamma ray spectra and intensities can be used for the study of astrophysical sites which contain large flux...
This invention relates generally to high energy confined plasmas and more particularly is directed to measuring the velocity distribution of confined energetic alpha particles resulting from deuterium-tritium fusion reactions in a confined energetic plasma.
For this study, high fidelity computations were performed on a simple fortified ordnance magazine with different levels of confinement and energetic material reaction rates. Pressurization rates versus time were calculated for the different confinement/re...
The reactions of energetic materials are rapid and often violent and require specialized diagnostics to study them. A method recently applied to this problem is laser illuminated high speed photography with a copper vapor laser than can record up to 10,00...
Chemical reactions between fracture-induced free radicals in nylon 6 and energetic materials were explored. It was determined that picric acid (2,4,6-trinitrophenol) and nitrobenzene reacted with initial nylon 6 mechano-radicals but not with secondary nyl...
The research described in this report is a continuation of an experimental program to apply short pulse laser techniques to determine the critical reactions that lead to explosions and detonations in energetic materials. The objectives of the program are ...
A summary is given of the various activities conducted as part of the research on the chemical reactions of energetic particles generated in nuclear reactions. Emphasis was on hot atom chemistry in gases and liquids. A bibliography of 110 publications published as part of the program is included. (DLC)
Abstracts of papers on the following topics are provided: Fast reactions and energy transfer processes -- Advanced diagnostics (Theory of reaction kinetics, Time resolved absorption and emission spectroscopies electronically excited states, Fast ionic rea...
Modeling of multifragmentation measurements from heavy ion reactions generally requires separate treatment of the initial fast part of the reaction, during which energetic nucleons are emitted, and of a quasi-equilibrated system where sufficient degrees o...
Electronic structure and molecular dynamics calculations were performed on the reaction systems O(3P) + sarin and O(3P) + dimethyl methylphosphonate (DMMP), a sarin simulant. Transition state geometries, energies, and heats of reaction for the major react...
... at three levels of electronic theory for all reactions except reaction 5: the AM1 semiempirical method,20 the density functional method B3LYP/ 6-311 ...
Knowledge of the partition of energy between the products of a chemical reaction is fundamental to the understanding of the dynamics of collisional reactions. Atom-atom and atom-molecule reactions that yield vibrationally excited diatomic molecules are of...
The experimental work conducted under this program was designed to provide new insight into condensed-phase reactions leading to ignition of ionic liquids. The objectives of the work were: (1) to identify the initiation and secondary reactions in the cond...
Conventional density-functional approach often fail in offering an accurate description of the spin-resolved energetics in transition metals complexes. We will focus here on Mn complexes, where many aspects of the molecular structure and the reaction mechanisms are still unresolved - most notably in the oxygen-evolving complex (OEC) of ...
Aug 18, 2011 ... Accurate temperature and pressure data are needed to evaluate chemical reaction rates as well as to determine accurate mixing ratios. ...
Nov 6, 2006 ... Accurate temperature and pressure data are needed to evaluate chemical reaction rates as well as to determine accurate mixing ratios. ...
A method is given for producing an energetic plasma for neutron production. An energetic plasma is produced in a small magnetically confined subvolume of the device by providing a selected current of energetic molecular ions at least greater than that required for producing a current of atomic ions sufficient to achieve ...
DOEpatents
Accurate reaction paths using a Hessian based predictor�corrector integrator Hrant P. Hratchian extensively reviewed.8�23 In general, a reaction path following algorithm may be classified as either explicit integrator is used 9919J. Chem. Phys., Vol. 120, No. 21, 1 June 2004 Accurate ...
Isothermal titration calorimetry (ITC) is a fast, accurate and label-free method for measuring the thermodynamics and binding affinities of molecular associations in solution. Because the method will measure any reaction that results in a heat change, it is applicable to many different fields of research from biomolecular science, to drug design and ...
A detonation wave is a self-sustained, violent form of shock-induced combustion that is characterized by a subtle energetic interplay between leading hydrodynamic shock wave and following chemical reaction. Multidimensional gaseous detonations never remain planar and instead exhibit transverse shocks that form triple points with transient Mach reflection ...
Dissociation of proton-bound dimers containing diamines is often characterized by a substantial entropy difference between the two competing reaction channels. Kinetic energy release distributions (KERDs) upon dissociation of diamine-containing dimers are utilized along with Finite Heat Bath theory analysis to obtain relative proton affinities of monomeric species composing ...
The effects of aqueous solvation on the thermochemistry of reactions between mercury and small halogen molecules has been investigated by the microsolvation approach using ab initio and density functional theory (DFT) calculations. The structures, vibrational frequencies, and binding energies of 1, 2, and 3 water molecules with mercury-halide (HgBr2, HgBrCl, HgCl2, HgBr, and ...
With density function theory BLYP/DNP method, together with homodesmotic reactions and isodesmic reactions, we calculated the resonance energies of some explosives, including eight nitro compounds which contains benzene rings, three nitro compounds which contains azaheterocycles (2,4-dinitroimidazole (2,4-DNI), 2,6-diamino-3,5-dinitropyrazine-1-oxide ...
A method for providing chemical energy and energetic compositions of matter consisting of thin layers of substances which will exothermically react with one another. The layers of reactive substances are separated by thin layers of a buffer material which prevents the reactions from taking place until the desired time. The reactions ...
A method is described for providing chemical energy and energetic compositions of matter consisting of thin layers of substances which will exothermically react with one another. The layers of reactive substances are separated by thin layers of a buffer material which prevents the reactions from taking place until the desired time. The ...
Energetic materials store a large amount of chemical energy that can be readily converted into mechanical energy via decomposition. A number of different ignition processes such as sparks, shocks, heat, or arcs can initiate the excited electronic state decomposition of energetic materials. Experiments have demonstrated the essential role of excited ...
The emitted electromagnetic radiation results mainly from photo-chemical reactions of ... amount, energy, and distribution of charged particles injected . ...
... and diluted with He to 5 % mixtures in 5 liter pyrex bulbs. The reaction of this species with H ... indicator of the production of NF2 in the system. ...
Mar 1, 2011 ... 1982-019 and magnetic field, electron plasma, and energetic proton and ... Examples of chlorine and oxygen reactions with cobalt, nickel, ...
