AMSkinetics version
2022.101100943

Dialog values
ams.task {}
description 1
main.0_template Zacros__default
mkm.compounds.ads {}
mkm.compounds.nonads {}
mkm.cstr.loading 0.0
mkm.cstr.time 0.0
mkm.keycomponents {}
mkm.pfr.a 0.0
mkm.pfr.bet 0.0
mkm.pfr.density 0.0
mkm.pfr.f 0.0
mkm.pfr.l 0.0
mkm.pfr.loading 0.0
mkm.pfr.rhosites 0.0
mkm.pfr.voidfraction 0.0
mkm.pressure {}
mkm.reactions.AR {}
mkm.reactions.ARQ {}
mkm.reactions.HK {}
mkm.reactions.HK3 {}
mkm.reactions.HKN {}
mkm.reagents {}
mkm.runs {}
mkm.runs.length 1e8
mkm.runs.tempstep 20.0
mkm.runs.tmax 800.0
mkm.runs.tmin 300.0
mkm.selectivity.product {}
mkm.selectivity.reactant {}
mkm.settings.drc 0
mkm.settings.dsc 0
mkm.settings.eact 0
mkm.settings.graphpdf 1
mkm.settings.graphpng 0
mkm.settings.individualruns 0
mkm.settings.makeplots 1
mkm.settings.network 0
mkm.settings.orders 0
mkm.settings.reactor None
mkm.settings.selectivity 0
mkm.settings.tdrc 0
mkm.settings.type Default
mkm.solver.abstol {}
mkm.solver.reltol {}
mkm.ssitka {}
mkm.tpd.ramp 1.0
mkm.tpd.tend 1000.0
mkm.tpd.tstart 100.0
notebook.mainpage Zacros
reaxams.task {Molecular Dynamics}
runscript {}
runscript.unlocked 1
xlsx.output job.xlsx
zacros.clusters.0.edges {}
zacros.clusters.0.energy 0.0
zacros.clusters.0.expand 1
zacros.clusters.0.multiplicity 1
zacros.clusters.0.name {Cluster 1}
zacros.clusters.0.sitetypes {{Type 1}}
zacros.clusters.0.state.1.entity 1
zacros.clusters.0.state.1.species *
zacros.clusters.0.subgraph {{1 0 0}}
zacros.clusters.n 1
zacros.edges {{0 0 0 1} {0 1 0 0} {1 0 0 1} {1 1 0 1} {1 0 1 1} {1 0 1 0}}
zacros.event_report 0
zacros.gasspecies {{{} CO {} 0.5 28} {{} O2 {} 0.5 32} {{} CO2 -3.18 {} 44}}
zacros.initialstate.fixed.n 0
zacros.initialstate.random.n 0
zacros.lattice.arepeat 20
zacros.lattice.ax 17.32050807568877
zacros.lattice.ay 0.0
zacros.lattice.brepeat 20
zacros.lattice.bx 0.0
zacros.lattice.by 10.0
zacros.max_steps {}
zacros.max_time 5.0e-2
zacros.onprocess_statistics {On Time}
zacros.onsnapshots {On Time}
zacros.onspecies_numbers {On Time}
zacros.pressure 1.0
zacros.process_statistics 5.0e-5
zacros.random_seed 1609
zacros.reactions.0.activation 0.0
zacros.reactions.0.edges {}
zacros.reactions.0.expand 0
zacros.reactions.0.final.1.entity 1
zacros.reactions.0.final.1.species CO*
zacros.reactions.0.final.2.entity 2
zacros.reactions.0.final.2.species *
zacros.reactions.0.finalngas 0
zacros.reactions.0.initial.1.entity 1
zacros.reactions.0.initial.1.species *
zacros.reactions.0.initial.2.entity 2
zacros.reactions.0.initial.2.species *
zacros.reactions.0.initialgas.0.nmol 1
zacros.reactions.0.initialgas.0.species CO
zacros.reactions.0.initialngas 1
zacros.reactions.0.name CO_ads
zacros.reactions.0.peratio 2.00
zacros.reactions.0.preexpon 1.0e7
zacros.reactions.0.reversible 1
zacros.reactions.0.sitetypes {{Type 1}}
zacros.reactions.0.subgraph {{1 0 0}}
zacros.reactions.1.activation 0.0
zacros.reactions.1.edges {{0 1}}
zacros.reactions.1.expand 0
zacros.reactions.1.final.1.entity 1
zacros.reactions.1.final.1.species O*
zacros.reactions.1.final.2.entity 2
zacros.reactions.1.final.2.species O*
zacros.reactions.1.finalngas 0
zacros.reactions.1.initial.1.entity 1
zacros.reactions.1.initial.1.species *
zacros.reactions.1.initial.2.entity 2
zacros.reactions.1.initial.2.species *
zacros.reactions.1.initialgas.0.nmol 1
zacros.reactions.1.initialgas.0.species O2
zacros.reactions.1.initialngas 1
zacros.reactions.1.name O2_ads
zacros.reactions.1.peratio 5.0
zacros.reactions.1.preexpon 1.0e7
zacros.reactions.1.reversible 1
zacros.reactions.1.sitetypes {{Type 1} {Type 1}}
zacros.reactions.1.subgraph {{0 0 0} {1 0 0}}
zacros.reactions.2.activation 0.0
zacros.reactions.2.edges {{0 1}}
zacros.reactions.2.expand 0
zacros.reactions.2.final.1.entity 1
zacros.reactions.2.final.1.species *
zacros.reactions.2.final.2.entity 2
zacros.reactions.2.final.2.species O*
zacros.reactions.2.finalngas 0
zacros.reactions.2.initial.1.entity 1
zacros.reactions.2.initial.1.species O*
zacros.reactions.2.initial.2.entity 2
zacros.reactions.2.initial.2.species *
zacros.reactions.2.initialngas 0
zacros.reactions.2.name O_diffusion
zacros.reactions.2.peratio 1.0
zacros.reactions.2.preexpon 1.0e6
zacros.reactions.2.reversible 1
zacros.reactions.2.sitetypes {{Type 1} {Type 1}}
zacros.reactions.2.subgraph {{0 0 0} {1 0 0}}
zacros.reactions.3.activation 0.0
zacros.reactions.3.edges {{0 1}}
zacros.reactions.3.expand 0
zacros.reactions.3.final.1.entity 1
zacros.reactions.3.final.1.species *
zacros.reactions.3.final.2.entity 2
zacros.reactions.3.final.2.species CO*
zacros.reactions.3.finalngas 0
zacros.reactions.3.initial.1.entity 1
zacros.reactions.3.initial.1.species CO*
zacros.reactions.3.initial.2.entity 2
zacros.reactions.3.initial.2.species *
zacros.reactions.3.initialngas 0
zacros.reactions.3.name CO_diffusion
zacros.reactions.3.peratio 1.0
zacros.reactions.3.preexpon 1.0e6
zacros.reactions.3.reversible 1
zacros.reactions.3.sitetypes {{Type 1} {Type 1}}
zacros.reactions.3.subgraph {{0 0 0} {1 0 0}}
zacros.reactions.4.activation 0.0
zacros.reactions.4.edges {{0 1}}
zacros.reactions.4.expand 1
zacros.reactions.4.final.1.entity 1
zacros.reactions.4.final.1.species *
zacros.reactions.4.final.2.entity 2
zacros.reactions.4.final.2.species *
zacros.reactions.4.finalgas.0.nmol 1
zacros.reactions.4.finalgas.0.species CO2
zacros.reactions.4.finalngas 1
zacros.reactions.4.initial.1.entity 1
zacros.reactions.4.initial.1.species CO*
zacros.reactions.4.initial.2.entity 2
zacros.reactions.4.initial.2.species O*
zacros.reactions.4.initialngas 0
zacros.reactions.4.name CO_O_oxidation
zacros.reactions.4.peratio 1.0
zacros.reactions.4.preexpon 4.5e2
zacros.reactions.4.reversible 0
zacros.reactions.4.sitetypes {{Type 1} {Type 1}}
zacros.reactions.4.subgraph {{0 0 0} {1 0 0}}
zacros.reactions.n 5
zacros.sites.0.sitetype {Type 1}
zacros.sites.0.x 0.000000
zacros.sites.0.y 0.000000
zacros.sites.1.sitetype {Type 1}
zacros.sites.1.x 0.500000
zacros.sites.1.y 0.500000
zacros.sites.n 2
zacros.sitetypes.0.color #0000FF
zacros.sitetypes.0.name {Type 1}
zacros.sitetypes.0.shape Circle
zacros.sitetypes.n 1
zacros.snapshots 5.0e-4
zacros.species_numbers 1.0e-5
zacros.surfspecies {{"" "*" "1"} {{} O* 1} {{} CO* 1}}
zacros.task {}
zacros.temperature 300.0
zacros.wall_time 21600