Author: George Hunt Hembree
Publisher:
ISBN:
Category : Oxidation
Languages : en
Pages : 252

Get Book Here

Book Description

Author: Xerox University Microfilms
Publisher:
ISBN:
Category : Dissertations, Academic
Languages : en
Pages : 968

Get Book Here

Book Description

Author:
Publisher:
ISBN:
Category : Dissertations, Academic
Languages : en
Pages : 978

Get Book Here

Book Description

Author:
Publisher:
ISBN:
Category : Dissertation abstracts
Languages : en
Pages : 300

Get Book Here

Book Description

Author:
Publisher:
ISBN:
Category : Dissertations, Academic
Languages : en
Pages : 1396

Get Book Here

Book Description

Author: I. V. Berezin
Publisher: Elsevier
ISBN: 148318563X
Category : Science
Languages : en
Pages : 305

Get Book Here

Book Description
The Oxidation of Cyclohexane focuses on the processes, methodologies, reactions, and approaches involved in the oxidation of cyclohexane. The publication first offers information on the theory of slow chain oxidations and the products of liquid-phase cyclohexane oxidation. Discussions focus on the applicability of the stationary state method to liquid-phase oxidation reactions; mechanism of liquid hydrocarbon chain oxidation; kinetic equations for product accumulation in degenerate branching chain reactions; and changes of the volume of the liquid phase due to oxidation product formation. The text then ponders on experimental apparatus for the study of the liquid-phase oxidation of cyclohexane, including prevention of cyclohexane losses in the waste gases, explosion danger and problems of safety, and characteristics of gas sampling in cyclohexane oxidation apparatus. The manuscript takes a look at the kinetics of uncatalyzed cyclohexane oxidation and kinetics of cyclohexane oxidation in continuous flow systems. Topics include effect of temperature on the relative yield of cyclohexane oxidation products; kinetics of cyclohexane oxidation in a glass reactor; rate of oxygen absorption and accumulation of reaction products; ideal displacement reactor; and determination of diffusion factor. The publication is a dependable reference for readers interested in the oxidation of cyclohexane.

Author: Chemical Society (Great Britain)
Publisher:
ISBN:
Category : Chemistry
Languages : en
Pages : 958

Get Book Here

Book Description
A classified world list of new papers in pure chemistry.

Author: Ohio State University
Publisher:
ISBN:
Category :
Languages : en
Pages : 52

Get Book Here

Book Description

Author: Amrit Jalan
Publisher:
ISBN:
Category :
Languages : en
Pages : 235

Get Book Here

Book Description
Low temperature oxidation in the gas and condensed phases has been the subject of experimental investigations for many decades owing to applications in many areas of practical significance like thermal stability, combustion, atmospheric chemistry and industrial syntheses. Owing to several practical limitations it has proven difficult to understand these processes at a mechanistic level from experiments alone. Developments in scientific computing have opened up computational chemistry and cheminformatics based tools as an attractive option for exploring and elucidating the kinetics of these complex processes through detailed kinetic modeling and requires efforts in three key areas: single reaction kinetics, reaction networks and coupling kinetics with mass/momentum/energy balance models. This thesis presents several contributions employing high-level electronic structure calculations, reaction rate theory, automated kinetic modeling and empirical correlations to further our mechanistic understanding of low-temperature oxidation in the gas and liquid phase. First, an extensible framework for automatic estimation of species thermochemistry in the solution phase is presented and validated. This framework uses the Linear Solvation Energy Relationship (LSER) formalism of Abraham/Mintz and co-workers for high-throughput estimation of [delta]G°solv(T) in over 30 solvents using solute descriptors estimated from group additivity. The performance of scaled particle theory (SPT) expressions for enthalpic-entropic decomposition of [delta]G°solv(T) is also discussed along with the associated computational issues. Second, the importance of solvent effects on free-radical kinetics is explored using tetralin oxidation as a case study. The solvent dependence for the main propagation and termination reactions are determined using the Polarizable Continuum (PCM) family of solvation models. Incorporating these kinetic solvent effects in detailed kinetic models suggest oxidation rates increase with solvent polarity, consistent with experiment. Following this, electronic structure methods and reaction rate theory are used elucidate mechanistic details of new pathways in liquid-phase and atmospheric oxidation. The first of these studies focuses on pathways that establish [gamma]-ketohydroperoxides (KHP), well-known products in low-temperature alkane oxidation, as precursors to acids through a two-step process. Ab initio calculations are used to identify pathways leading from KHP to a cyclic peroxide isomer which decomposes through novel concerted reactions into carbonyl and carboxylic acid products. High-level gas phase rate coefficients are obtained using DFT/WFT methods coupled with VTST/SCT calculations and multi-structural partition functions (QMs-T). Solvent effects are included using continuum dielectric solvation models and the predicted rate coefficients found to be in excellent agreement with experiment lending theoretical support to the 30-year old Korcek hypothesis. Next, insights from the Korcek reaction are extended to atmospheric chemistry where similar cyclic peroxides are formed by reactions of the Criegee Intermediate (*CH2OO*) with double bonds. More specifically, the role of chemical activation in reactions between *CH2OO* and C=O/C=C species is explored using master equation calculations to obtain phenomenological rate coefficients k(T,P). In the case of reactions with C=O, the yield of collisionally stabilized SOZ at atmospheric pressure was found to increase in the order HCHO

Author: g Oehlmann (Chemist.)
Publisher:
ISBN:
Category :
Languages : en
Pages : 24

Get Book Here

Book Description