{"id":28100,"date":"2017-08-08T06:19:13","date_gmt":"2017-08-08T06:19:13","guid":{"rendered":"\/forum\/forums\/topic\/chemkin-mechanism-format\/"},"modified":"2017-08-08T06:19:13","modified_gmt":"2017-08-08T06:19:13","slug":"chemkin-mechanism-format","status":"closed","type":"topic","link":"https:\/\/innovationspace.ansys.com\/forum\/forums\/topic\/chemkin-mechanism-format\/","title":{"rendered":"CHEMKIN Mechanism format?"},"content":{"rendered":"

Hi,<\/p>\n

I was trying to run simulation on surface detail mechanism by adding CHEMKIN format file and comparing simulation results with my experiment from CH4<\/sub> reaction on platinum surface. I did not consider gas phase combustion because the temperature was no more than 1500K. I tried to prevent gas phase combustion to occur in my experiment as well.<\/p>\n

<\/p>\n

My questions are:<\/strong>
1. Is there any possibility that makes the reaction so tiny?
2. Can I leave the gas phase reaction as a blank file?
3. I have all constants (A and Ea) but I don’t know how to make them to the right format. Could you give me correct CHEMKIN formats for ‘surface CHEMKIN Mechanism file’ and ‘surface Thermodynamic Database File’?<\/p>\n

<\/p>\n

I added the mechanism file by these following steps<\/strong><\/p>\n

<\/p>\n

1. ‘File > Import > CHEMKIN Mechanism…’ then a new window shows up.<\/p>\n

<\/p>\n

2. I added ‘Gas-Phase CHEMKIN Mechanism File’ with a blank file that had no reactions but there were elements and species in that file as:<\/p>\n

<\/p>\n

ELEMENTS<\/p>\n

<\/p>\n

H   O    C   N<\/p>\n

<\/p>\n

END<\/p>\n

<\/p>\n

SPECIES  <\/p>\n

<\/p>\n

CH4 CO CO2 H H2 H2O O O2 OH N2 C3H6<\/p>\n

<\/p>\n

END<\/p>\n

<\/p>\n

REACTIONS<\/p>\n

<\/p>\n

END<\/p>\n

<\/p>\n

3. I left ‘Gas-Phase Thermodynamic Database File’ as default<\/p>\n

<\/p>\n

4. I selected ‘Import surface CHEMKIN Mechanism’<\/p>\n

<\/p>\n

5. I used the surface CHEMKIN Mechanism that Deutschmann has proposed on his website.<\/p>\n

<\/p>\n

‘http:\/\/www.detchem.com\/mechanisms\/platinum.html’<\/p>\n

<\/p>\n

6. I put the site density to be 2.72e-8 [kgmol\/m2]<\/p>\n

<\/p>\n

The simulation result did not make sense, because there was tiny amount of CO2<\/sub> and H2<\/sub>O coming out from the surface in the order of 10e-8. I am expecting amount of CO2<\/sub> and H2<\/sub>O up to the order of 10e-2<\/p>\n

<\/p>\n

 \"Combustion<\/p>\n","protected":false},"template":"","class_list":["post-28100","topic","type-topic","status-closed","hentry"],"aioseo_notices":[],"acf":[],"custom_fields":[{"0":{"_bbp_old_topic_id":["265"],"_bbp_old_topic_author_name_id":["Anonymous"],"_bbp_old_is_topic_anonymous_id":["false"],"_bbp_old_closed_status_id":["publish"],"_bbp_author_ip":[null],"_bbp_old_sticky_status_id":["normal"],"_bbp_likes_count":["0","0","0","0","0"],"_btv_view_count":["2679"],"_bbp_subscription":["235226","21627"],"_bbp_topic_status":["unanswered"],"_bbp_status":["publish"],"_bbp_topic_id":["28100"],"_bbp_forum_id":["27792"],"_bbp_engagement":["21627","154326","156533"],"_bbp_voice_count":["3"],"_bbp_reply_count":["14"],"_bbp_last_reply_id":["251670"],"_bbp_last_active_id":["251670"],"_bbp_last_active_time":["2023-02-27 10:49:27"]},"test":"smallfrog99"}],"_links":{"self":[{"href":"https:\/\/innovationspace.ansys.com\/forum\/wp-json\/wp\/v2\/topics\/28100","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/innovationspace.ansys.com\/forum\/wp-json\/wp\/v2\/topics"}],"about":[{"href":"https:\/\/innovationspace.ansys.com\/forum\/wp-json\/wp\/v2\/types\/topic"}],"version-history":[{"count":0,"href":"https:\/\/innovationspace.ansys.com\/forum\/wp-json\/wp\/v2\/topics\/28100\/revisions"}],"wp:attachment":[{"href":"https:\/\/innovationspace.ansys.com\/forum\/wp-json\/wp\/v2\/media?parent=28100"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}