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) (SC-22)

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: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: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: 10.1016/j.cplett.2017.07.011

Other availability

Search WorldCat to find libraries that may hold this journal

Save / Share:

Export Metadata

Save to My Library

Similar Records in DOE PAGES and OSTI.GOV collections:

Pre-Steady-State Kinetics of Catalytic Intermediates of an [FeFe]-Hydrogenase

Journal Article Greene, Brandon L. ; Schut, Gerrit J. ; Adams, Michael W. W. ; ... - ACS Catalysis

[FeFe]-hydrogenases catalyze the reversible production of hydrogen gas from protons and electrons, but the mechanism of catalysis is still the subject of debate. In this report, we describe a pre-steady-state photoreduction methodology for correlating putative intermediates to the reactivity of an [FeFe]-hydrogenase from Thermotoga maritima. In this method, MV+ is rapidly formed photochemically by pulsed laser excitation and the intermolecular ET and active site dynamics are followed by nanosecond time-resolved visible and infrared spectroscopy, respectively. The results kinetically validate the H _ox, H _red, and H _sred intermediates, strongly supporting a vast body of literature on their involvement in protonmore » reduction.« less
Cited by 11
DOI: 10.1021/acscatal.6b03276

Full Text Available
The F-t-Pj-RG method: An adjacent-rolling-windows based steady-state detection technique for application to kinetic Monte Carlo simulations

Journal Article Nellis, Chris ; Danielson, Thomas ; Savara, Aditya ; ... - Computer Physics Communications

A window-based steady-state detection algorithm has been developed for application to kinetic Monte Carlo simulation data. The algorithm, termed F-t-Pj-RG sequentially applies an F-test, a t-test, and a projection test on adjacent windows of the data while rolling (or shifting) and growing the windows when any of the tests fail. In aggregate, the algorithm is able to (a) automatically reject the warm-up period as not being at steady-state, as well as (b) determine an appropriate window size for converged statistics when sampling the data, which is necessary for detection of steady-state, and (c) detect steady-state within a particular tolerance. Themore »« less
Cited by 1
DOI: 10.1016/j.cpc.2018.05.013

Full Text Available
Combined magnetic and kinetic control of advanced tokamak steady state scenarios based on semi-empirical modelling

Journal Article Moreau, Didier ; Artaud, J. F. ; Ferron, John R. ; ... - Nuclear Fusion

This paper shows that semi-empirical data-driven models based on a twotime- scale approximation for the magnetic and kinetic control of advanced tokamak (AT) scenarios can be advantageously identified from simulated rather than real data, and used for control design. The method is applied to the combined control of the safety factor profile, q(x), and normalized pressure parameter, β _N, using DIII-D parameters and actuators (on-axis co-current neutral beam injection (NBI) power, off axis co-current NBI power, electron cyclotron current drive power, and ohmic coil). The approximate plasma response model was identified from simulated data obtained using a rapidly converging plasmamore »« less
Cited by 4
DOI: 10.1088/0029-5515/55/6/063011

Full Text Available
Steady state likelihood ratio sensitivity analysis for stiff kinetic Monte Carlo simulations

Journal Article Núñez, M. ; Vlachos, D. G. - Journal of Chemical Physics
Cited by 6
DOI: 10.1063/1.4905957
Phase evolution of highly immiscible alloys under shear deformation: Kinetic pathways, steady states, and the lever-rule

Journal Article Ashkenazy, Yinon ; Pant, Nirab ; Zhou, Jian ; ... - Acta Materialia
Cited by 4
DOI: 10.1016/j.actamat.2017.08.014

Similar Records