The [3 + 2] cycloaddition reaction between carbonyl ylides generated from epoxides and ketones (ethyl pyruvate, ethyl phenylglyoxylate, isatin, N-methylisatin and 5-chloroisatin) to give substituted dioxolanes and spirocyclic dioxolane indolinones was investigated. The effect of microwave irradiation on the outcome of the reaction was studied. The thermal reaction between 2,2-dicyano-3-phenylox...

Chemical reactions can be described by an energy diagram along a reaction coordinate in which an activation barrier limits the rate at which reactants can be transformed into products. This reaction impedance can be overcome by reducing the magnitude of the barrier through the use of catalysis, increasing the thermal energy of the system, or through macroscopic mechanical processes. Here, we de...

The coarse grained chemical reaction model is enhanced to build a molecular dynamics (MD) simulation framework with an embedded Monte Carlo (MC) based reaction scheme. The MC scheme utilizes predetermined reaction chemistry, energetics, and rate kinetics of materials to incorporate chemical reactions occurring in a substrate into the MD simulation. The kinetics information is utilized to set th...

Thermal Runaway Reaction Hazard and Decomposition Mechanism of the Hydroxylamine System. (August 2005) Chunyang Wei, B.E., Dalian University of Technology; M.S., University of Tulsa Chair of Advisory Committee: Dr. M. Sam Mannan Chemical reactivity hazards have posed a significant challenge for industries that manufacture, store, and handle reactive chemicals. Without proper management and cont...

The mechanistic origins of complex responses in chemical systems are traced to the role of chemical or thermal feedback arising from autocatalysis or self-heating. These simple building blocks, which occur widely in chemistry and biochemistry, support behavior ranging from simple clock reactions to sustained oscillations, chaos and spatial pattern formation. Examples discussed include the Belou...

Nonequilibrium fluctuations, whether generated externally or by a chemical reaction far from equilibrium, can bias the Brownian motion of a particle in an anisotropic medium without thermal gradients, a net force such as gravity, or a macroscopic electric field. Fluctuation-driven transport is one mechanism by which chemical energy can directly drive the motion of particles and macromolecules a...

this study was conducted to determine the causes and outcomes of burn in patients referred to shahid mohammadi hospital in bandar abbass, southern iran, in which 212 burned patients were assessed from march 2007 to march 2008 .mean age of patients was 22.14 yr. heat contact was the main cause of burn with 92.5%. 49.1% of total burns occurred among less than 20 yr old people. mortality rate was ...