Mean field treatment of heterogeneous steady state kinetics

doi:10.1016/j.cplett.2017.07.011

Title: Mean field treatment of heterogeneous steady state kinetics

Full Record
Other Related Research

Authors:: Geva, Nadav; Vaissier, Valerie; Shepherd, James; Van Voorhis, Troy

Publication Date:: 2017-10-01

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1562757

Grant/Contract Number:: ER46474

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Chemical Physics Letters

Additional Journal Information:: Journal Name: Chemical Physics Letters Journal Volume: 685 Journal Issue: C; Journal ID: ISSN 0009-2614

Publisher:: Elsevier

Country of Publication:: Netherlands

Language:: English

Citation Formats


                    Geva, Nadav, Vaissier, Valerie, Shepherd, James, and Van Voorhis, Troy. Mean field treatment of heterogeneous steady state kinetics.  Netherlands: N. p., 2017. 
        Web.  doi:10.1016/j.cplett.2017.07.011.

Copy to clipboard


                    Geva, Nadav, Vaissier, Valerie, Shepherd, James, & Van Voorhis, Troy. Mean field treatment of heterogeneous steady state kinetics.  Netherlands.  doi:https://doi.org/10.1016/j.cplett.2017.07.011

Copy to clipboard


                    Geva, Nadav, Vaissier, Valerie, Shepherd, James, and Van Voorhis, Troy. Sun .  
        "Mean field treatment of heterogeneous steady state kinetics".  Netherlands.  doi:https://doi.org/10.1016/j.cplett.2017.07.011.

Copy to clipboard


                    
@article{osti_1562757,

  title        = {Mean field treatment of heterogeneous steady state kinetics},

  author       = {Geva, Nadav and Vaissier, Valerie and Shepherd, James and Van Voorhis, Troy},

  abstractNote = {},

  doi          = {10.1016/j.cplett.2017.07.011},

  journal      = {Chemical Physics Letters},

  number       = C,

  volume       = 685,

  place        = {Netherlands},

  year         = {2017},

  month        = {10}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

Accepted Manuscript (Publisher)

Publisher's Version of Record
DOI: https://doi.org/10.1016/j.cplett.2017.07.011

Other availability

Search WorldCat to find libraries that may hold this journal

Citation Metrics:

Cited by: 1 work

Citation information provided by
Web of Science

Save / Share:

Export Metadata

Save to My Library

Similar Records in DOE PAGES and OSTI.GOV collections:

Mean field treatment of heterogeneous steady state kinetics

Journal Article Geva, Nadav ; Vaissier, Valerie ; Shepherd, James ; ... - Chemical Physics Letters

Not provided.
DOI: https://doi.org/10.1016/j.cplett.2017.07.011
Surfkin: A program to solve transient and steady state heterogeneous reaction kinetics

Technical Report COLTRIN, MICHAEL E ; WIXOM, RYAN R ; DANDY, DAVID S

Heterogeneous chemical reactions occurring at a gas/surface interface are fundamental in a variety of important applications, such as combustion, catalysis, chemical vapor deposition and plasma processing. Detailed simulation of these processes may involve complex, coupled fluid flow, heat transfer, gas-phase chemistry, in addition to heterogeneous reaction chemistry. This report documents the Surfkin program, which simulates the kinetics of heterogeneous chemical reactions. The program is designed for use with the Chemkin and Surface Chemkin (heterogeneous chemistry) programs. It calculates time-dependent or steady state surface site fractions and bulk-species production/destruction rates. The surface temperature may be specified as a function of timemore »« less
DOI: https://doi.org/10.2172/756049

Full Text Available
Kinetic, transport, and deactivation rate interactions on steady-state and transient responses in heterogeneous catalysis

Journal Article Lee, J W ; Butt, J B ; Downing, D M - AIChE J.; (United States)

Experiments with benzene hydrogenation over a nickel kieselguhr catalyst poisoned by thiophene, showed that the time required for development of steady-state profiles on startup decreases only moderately as the catalyst is poisoned to approx. 20% of initial activity, but the magnitudes of inter- and intraphase thermal gradients were strongly affected. For severely deactivated catalysts, the approximation that all thermal gradients reside in the boundary layer was not justified. Simulation results from a full distributed parameter model were excellent for steady-state modeling and for transient response of the fresh catalyst; however, they deteriorate somewhat for experiments with highly deactivated catalysts. Evenmore »« less
DOI: https://doi.org/10.1002/aic.690240209
Instrumental, theoretical, and experimental aspects of determining thermodynamic and kinetic parameters from steady-state and non-steady-state cyclic voltammetry at microelectrodes in high-resistance solvents: Application to the fac/mer-[Cr(CO){sub 3}({eta}{sup 3}-Ph{sub 2}PCH{sub 2}CH{sub 2}P(Ph)CH{sub 2}CH{sub 2}PPh{sub 2})]{sup +/0} square reaction sheme in dichloromethane

Journal Article Bond, A M ; Feldberg, S W ; Greenhill, H B ; ... - Analytical Chemistry (Washington)

Instrumental, experimental and theoretical approaches required to quantify the thermodynamic and kinetic aspects of the square reaction scheme relating the fac{sup +/0} and mer{sup +/0} redox couples in the high-resistance solvent dichloromethane, at microelectrodes, under both steady-state and fast scan rate (transient) conditions, are presented. fac{sup +}, mer{sup +}, fac{sup 0}, and mer{sup 0} represent the facial and meridional isomers of Cr-(CO){sub 3}({eta}{sup 3}-Ph{sub 2}PCH{sub 2}CH{sub 2}P(Ph)CH{sub 2}CH{sub 2}PPh{sub 2}) in the oxidized 17 electron (fac{sup +}, mer{sup +}) and reduced 18 electron (fac{sup 0}, mer{sup 0}) configurations, respectively. A computationally efficient simulation method based on the DuFort-Frankel algorithm ismore »« less
DOI: https://doi.org/10.1021/ac00033a010
Steady-state vs non-steady-state transient kinetic analysis of surface coverages during the oxidative coupling of methane

Journal Article Peil, K P ; Goodwin, Jr, J G ; Marcelin, G - Journal of Catalysis; (United States)

Because of its greater simplicity and lower cost, non-steady-state transient kinetic analysis has been used by a number of workers in the study of methane oxidation. With the non-steady-state technique, the concentration level of one of the reactants is put through a step change and the resulting transients in product and reactant concentrations are obtained. The quantity of surface intermediates detected during this real transient may or may not relate to those existing under steady-state reaction since the surface is experiencing major changes. Examination of reactive surface intermediates under steady-state isotopic transient kinetic analysis. This technique entails an abrupt switchmore »« less
DOI: https://doi.org/10.1016/0021-9517(91)90170-9

Similar Records