AMSkinetics version
2022.101101062

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 -1.3
zacros.clusters.0.expand 1
zacros.clusters.0.multiplicity 1
zacros.clusters.0.name CO_point
zacros.clusters.0.sitetypes {{Type 1}}
zacros.clusters.0.state.1.entity 1
zacros.clusters.0.state.1.species CO*
zacros.clusters.0.subgraph {{0 0 0}}
zacros.clusters.1.edges {}
zacros.clusters.1.energy -2.3
zacros.clusters.1.expand 1
zacros.clusters.1.multiplicity 1
zacros.clusters.1.name O_point
zacros.clusters.1.sitetypes {{Type 1}}
zacros.clusters.1.state.1.entity 1
zacros.clusters.1.state.1.species O*
zacros.clusters.1.subgraph {{0 0 0}}
zacros.clusters.n 2
zacros.edges {{0 0 0 1} {0 0 1 0}}
zacros.event_report 0
zacros.gasspecies {{{} CO {} 0.45 {}} {{} O2 {} 0.55 {}} {{} CO2 -2.337 {} {}}}
zacros.initialstate.fixed.n 0
zacros.initialstate.random.n 0
zacros.lattice.arepeat 50
zacros.lattice.ax 1.0
zacros.lattice.ay 0.0
zacros.lattice.brepeat 50
zacros.lattice.bx 0.0
zacros.lattice.by 1.0
zacros.max_steps {}
zacros.max_time 25.0
zacros.onprocess_statistics {On Time}
zacros.onsnapshots {On Time}
zacros.onspecies_numbers {On Time}
zacros.pressure 1.0
zacros.process_statistics 0.01
zacros.random_seed 953129
zacros.reactions.0.activation 0.0
zacros.reactions.0.edges {}
zacros.reactions.0.expand 1
zacros.reactions.0.final.1.entity 1
zacros.reactions.0.final.1.species CO*
zacros.reactions.0.finalngas 0
zacros.reactions.0.initial.1.entity 1
zacros.reactions.0.initial.1.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_adsorption
zacros.reactions.0.peratio 0.0
zacros.reactions.0.preexpon 10.0
zacros.reactions.0.reversible 0
zacros.reactions.0.sitetypes {{Type 1}}
zacros.reactions.0.subgraph {{0 0 0}}
zacros.reactions.1.activation 0.0
zacros.reactions.1.edges {{0 1}}
zacros.reactions.1.expand 1
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_adsorption
zacros.reactions.1.peratio 0.0
zacros.reactions.1.preexpon 2.5
zacros.reactions.1.reversible 0
zacros.reactions.1.sitetypes {{Type 1} {Type 1}}
zacros.reactions.1.subgraph {{0 0 0} {0 0 1}}
zacros.reactions.2.activation 0.0
zacros.reactions.2.edges {{0 1}}
zacros.reactions.2.expand 1
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 *
zacros.reactions.2.finalgas.0.nmol 1
zacros.reactions.2.finalgas.0.species CO2
zacros.reactions.2.finalngas 1
zacros.reactions.2.initial.1.entity 1
zacros.reactions.2.initial.1.species CO*
zacros.reactions.2.initial.2.entity 2
zacros.reactions.2.initial.2.species O*
zacros.reactions.2.initialngas 0
zacros.reactions.2.name CO_oxidation
zacros.reactions.2.peratio 0.0
zacros.reactions.2.preexpon 1.0e20
zacros.reactions.2.reversible 0
zacros.reactions.2.sitetypes {{Type 1} {Type 1}}
zacros.reactions.2.subgraph {{0 0 0} {0 0 1}}
zacros.reactions.n 3
zacros.sites.0.sitetype {Type 1}
zacros.sites.0.x 0.0
zacros.sites.0.y 0.0
zacros.sites.n 1
zacros.sitetypes.0.color #0000FF
zacros.sitetypes.0.name {Type 1}
zacros.sitetypes.0.shape Circle
zacros.sitetypes.n 1
zacros.snapshots 0.5
zacros.species_numbers 0.01
zacros.surfspecies {{{} * 1} {{} CO* 1} {{} O* 1}}
zacros.task {}
zacros.temperature 500.0
zacros.wall_time 3600