Track topics on Twitter Track topics that are important to you
In the present joint experimental and theoretical study, we report thermal rate constants for the O(1D) + H2 reaction within the 50-300 K temperature range. Experimental kinetics measurements were performed using a continuous supersonic flow reactor coupled with pulsed laser photolysis for O(1D) production and pulsed laser induced fluorescence in the vacuum ultraviolet wavelength range (VUV LIF) for O(1D) detection. Theoretical rate constants were obtained using the ring polymer molecular dynamics (RPMD) approach over the two lowest potential energy surfaces 11A and 11A which possess barrierless and thermally activated energy profiles, respectively. Both the experimental and theoretical rate constants exhibit a weak temperature dependence. The theoretical results show the dominant role of the 11A ground state and that contribution of the 11A excited state to the total thermal rate decreases dramatically at lower temperature. The agreement between the experimental and theoretical results is good, the discrepancy does not exceed 25 %. It is argued that these differences are likely to be due to non-adiabatic couplings between the 11A and 21A surfaces.
This article was published in the following journal.
Name: The journal of physical chemistry. A
Hydrogen abstraction from NH3 by OH to produce H2O and NH2-an important reaction in combustion of NH3 fuel-was studied with a theoretical approach that combines high level quantum chemistry and advanc...
Nonmonotonic Temperature Dependence of the Pressure-Dependent Reaction Rate Constant and Kinetic Isotope Effect of Hydrogen Radical Reaction with Benzene Calculated by Variational Transition State Theory.
The reaction between H and benzene is a prototype for reactions of radicals with aromatic hydrocarbons. Here we report calculations of the reaction rate constants and the branching ratios of the two c...
Rate constants for the removal of O2 b1Σg+ by collisions with O2, N2, CO2 and H2O have been determined over the temperature range from 297 to 800 K. O2(b1Σg+) was excited by pulses from a tunable dy...
Rate constants at room temperature (293 ± 2) K and atmospheric pressure for the reaction of methyl n-propyl ether (MnPE), CH3OCH2CH2CH3, with OH and NO3 radicals, and Cl atom have been determined in ...
Aluminium (Al) clustering processes via three types of association reactions are herein studied using classical molecular dynamics trajectory calculations. The simulations were carried out under reali...
The purpose of this study is to determine: 1. the effect of ambient temperature on the rate of core temperature change from 1 to 3 hours after induction of anesthesia (linear phase...
The purpose of this study is to determine the effects of age-related cognitive changes on hearing aid benefit based on hearing aid compression time constants. The hypothesis is that peopl...
This prospective observational study is designed to investigate the relationship between brain temperature, axillary temperature, rectal temperature, and bladder temperature of postoperati...
The purpose of this study is to find a way of detecting infection earlier in patients receiving bone marrow transplant. This is accomplished by continuous individualized monitoring of hear...
Experimental studies and previous clinical trials suggest an improvement in mortality and neurological function with hypothermia after cardiac arrest. However, the accrued evidence is inco...
The signs of life that may be monitored or measured, namely pulse rate, respiratory rate, body temperature, and blood pressure.
Theoretical representations that simulate the behavior or activity of systems, processes, or phenomena. They include the use of mathematical equations, computers, and other electronic equipment.
An ATP-dependent enzyme that catalyzes the addition of ADP to alpha-D-glucose 1-phosphate to form ADP-glucose and diphosphate. The reaction is the rate-limiting reaction in prokaryotic GLYCOGEN and plant STARCH biosynthesis.
Technique whereby the weight of a sample can be followed over a period of time while its temperature is being changed (usually increased at a constant rate).
Experimental animal models for human AUTOIMMUNE DISEASES OF THE NERVOUS SYSTEM. They include GUILLAIN-BARRE SYNDROME (see NEURITIS, AUTOIMMUNE, EXPERIMENTAL); MYASTHENIA GRAVIS (see MYASTHENIA GRAVIS, AUTOIMMUNE, EXPERIMENTAL); and MULTIPLE SCLEROSIS (see ENCEPHALOMYELITIS, AUTOIMMUNE, EXPERIMENTAL).
Arthritis Fibromyalgia Gout Lupus Rheumatic Rheumatology is the medical specialty concerned with the diagnosis and management of disease involving joints, tendons, muscles, ligaments and associated structures (Oxford Medical Diction...
Collaborations in biotechnology
Commercial and academic collaborations are used throughout the biotechnology and pharmaceutical sector to enhance research and product development. Collaborations can take the form of research and evaluation agreements, licensing, partnerships etc. ...