{"shas":[["e5f11028e47fdda23811b1836ab07798946b20d3","9bd490a4f453b93cf9fd9834a38e01d2badc8a91@mit.edu","Added GRI-HCO partial seed mechanism.\n\nThis is a selection from GRI-Mech3.0 seed mechanism.\nIt's purpose is to selectively over-rule parts of a different seed mechanism.","Richard West"],["86fb688b9faa1331fb3c0886156197bfb1d8f4fc","b1063c6ecf4e141d62862c7361346d12e74c651f@mit.edu","Merge remote branch 'official/master' into aromatic_heteroatom","Michael Harper"],["b511108ef26350e91720ba4d6455f1e9d652c436","d2efaa4c3e5af267960de800d4d586f2bce0207f@mit.edu","Now using faster k(T,P) value as forward direction from FAME output.\n\nThis is consistent with RMG's convention of always using the\nexothermic direction. Numerically it's better to divide a big number by\na big number to get a small number than to divide a small number by a\nsmall number to get a big number. This is particularly important with\nk(T,P) values, as they can be very small at very high or very low P.","Josh Allen"],["73b74bebbc88f0a2ac3f4582970eed74dff67018","9bd490a4f453b93cf9fd9834a38e01d2badc8a91@mit.edu","Decrease k for Rj + Rj = Mfmt reactions in Methylformate library.\n\nThe rate fore these radical recombination reactions was guessed at \n2e13 cm3/mole/sec. This is based on Stephen Klippenstein's lecture\nwhere he said \"guess k=3e-11 (*/5) cm3/molecule/sec\nwhich is 1.8e13 cm3/mole/sec.  The times-or-divide-by-five uncertainty\nis what this commit explores: what effect does halving it have?","Richard West"],["ae60f222af2efcc248d7f004e46746fc183e2e80","9bd490a4f453b93cf9fd9834a38e01d2badc8a91@mit.edu","Merge branch 'master' into methylformate","Richard West"],["fdab0ec3160e8f707f9d45ca0c89fa453e1b9fc2","b1063c6ecf4e141d62862c7361346d12e74c651f@mit.edu","Merge remote branch 'official/master' into aromatic_heteroatom","Michael Harper"],["da87ae665ef14814f5d30e8e6d25c4b86becc375","b1063c6ecf4e141d62862c7361346d12e74c651f@mit.edu","Returning exothermic H_Abstraction reactions in chem.inp\n\nTo help avoid numerical issues when running CHEMKIN, RMG should always report\nreactions in the exothermic direction.\n\nThis was true for most H_Abstraction reactions, unless one of the species\nhad a radical count >= 2.  In that case, this species would be labeled a\nreactant.  Now, RMG always reports the exothermic direction; this will be\nespecially important with X-H + .O-O. --> HO2 + .X\n\nThe hard-coding for intra_H_migration has also been removed.  Before, RMG\nwould report the exothermic direction, unless the reaction was of the form\nROO. --> QOOH, in which case it would be reported as such.  Although this\nfamily will be taken care of by JWA's recent addition, I am including it\nin the event someone runs RMG w/pressure dependence turned off.","Michael Harper"],["409752934144523dc58e982837be54bc2c5d694d","9bd490a4f453b93cf9fd9834a38e01d2badc8a91@mit.edu","Merge branch 'master' into methylformate","Richard West"],["17d9e3f87b16a473fa8e38f442a805f5af40e563","9bd490a4f453b93cf9fd9834a38e01d2badc8a91@mit.edu","Increase k for Rj + Rj = Mfmt reactions in Methylformate library.\n\nThe rate fore these radical recombination reactions was guessed at\n2e13 cm3/mole/sec. This is based on Stephen Klippenstein's lecture\nwhere he said \"guess k=3e-11 (*/5) cm3/molecule/sec\nwhich is 1.8e13 cm3/mole/sec.  The times-or-divide-by-five uncertainty\nis what this commit explores: what effect does DOUBLING it have?","Richard West"],["105d993aa3a6bdf2ed5c0c6a325997bc175119b2","9bd490a4f453b93cf9fd9834a38e01d2badc8a91@mit.edu","Rj + Rj = MF restored to 1.8e13 cm3/mole/sec\n\nThis is the 3e-11 cm3/molecule/sec that Klippenstein famously asserted.","Richard West"],["9cf808cc62d3f6df3a6e5bed7ab71ae787d9036c","9bd490a4f453b93cf9fd9834a38e01d2badc8a91@mit.edu","Dooley and Dryer's methylformate model (transcribed by Franklin) added to Dryer seed\n\nI have made a new directory in kinetics_libraries for Fred Dryer's models.\n\nThis first is the model from:\nMethyl formate oxidation: Speciation data, laminar burning velocities, ignition delay times, and a validated chemical kinetic model\nby: S. Dooley, M. P. Burke, M. Chaos, Y. Stein, F. L. Dryer, V. P. Zhukov, O. Finch, J. M. Simmie, H. J. Curran\nInt. J. Chem. Kinet., Vol. 42, No. 9. (2010), pp. 527-549.\nhttp://dx.doi.org/10.1002/kin.20512\n\nFranklin's message is as follows:\n\n Dear Richard and Mike,\n\n Greetings from a rainy Berlin. Richard, you mentioned that you wanted to see\n what reactions RMG proposes that the Dryer group missed. In my opinion, I think\n that is probably that is the best way for us to move forward on the paper\n (since we've already been scooped on the first mechanism, data, and theory,\n dangit). Additionally, it would be interesting to see what reactions they\n include that are not necessary.\n\n To that end, I have now added a huge chunk of their mechanism into a kinetic\n library. It was a god-awful experience, but I have now formated the following:\n\n 1) Dryer CO/H2/CH4/CH2O/CH3OH\n 2) Curran C1/C2/C3\n 3) Dryer/Curran methyl formate reactions.\n\n In other words, I took their complete mechanism, and then I removed all the\n reactions in which C4 was a reactant, plus all the ethyl formate and methyl\n acetate bits. Everything else stayed in.\n\n It was (2) that nearly killed me. Nonetheless, I survived, and we now have a\n much, much more comprehensive rate library for light alkane oxidation. I drew\n the line at C4. Sorry Mike! My threshold for mind-numbing activities isn't that\n high. Besides, for the purposes of the methyl formate paper, I doubt that C4\n chemistry is going to be an issue.\n\n\"C. Franklin Goldsmith\" <cfgoldsmith@fhi-berlin.mpg.de>\nSigned-off-by: Richard West <rwest@mit.edu>","Richard West"],["5b3c75bb3eeb0e747768a6d306bfab2a44a65173","9bd490a4f453b93cf9fd9834a38e01d2badc8a91@mit.edu","Stripped down Dryer/C1 seed added.\n\nThis is Franklin's message:\n I have attached a stripped down version of Dryer -- just the C1 chemistry. \n I suggest we start with it.  Use the same dictionary file as before.","Richard West"],["f6fec343099cbd15047dc4041bf6fa97f7c8e505","9bd490a4f453b93cf9fd9834a38e01d2badc8a91@mit.edu","More comments added to Dryer/Methylformate seed mechanism.\n\nTrying to track down what they meant by the species C3H2, I have followed\nthe paper-trail several steps, but finally petered out and am still \nnone the wiser.","Richard West"],["077800875eb9f3391f4772fe6f2f20ba1cbbdaa5","9bd490a4f453b93cf9fd9834a38e01d2badc8a91@mit.edu","C3H2 commented out of Dryer/Methylformate\n\nWe're not sure what C3H2 is, and RMG doesn't like the structure\nthat Franklin guessed (forbidden by \"Carbene_S\") so I'm removing it for now.","Richard West"],["53bd5edf75b9253f1ae074e8b7f9d397b5613cc1","9bd490a4f453b93cf9fd9834a38e01d2badc8a91@mit.edu","Removing CH3OC*OO from Dryer/MethylFormate\n\nRMG does not like this species: \"forbidden by CO3.\" so removing for now","Richard West"],["31ba51edde45b10b9a2be648a22e9cc5ffb82800","9bd490a4f453b93cf9fd9834a38e01d2badc8a91@mit.edu","Removed CH3OC*OOO from Dryer/MethylFormate\n\nbecause RMG doesn't like it (\"forbidden by CO3\")","Richard West"],["3ce8c2832ad4afc1f8cf955cffa718bf0969972b","9bd490a4f453b93cf9fd9834a38e01d2badc8a91@mit.edu","Removed CH3OC*OOOH from Dryer/MethylFormate\n\nbecause RMG doesn't like it (\"forbidden by CO3\")","Richard West"],["2bae6149b1944c5c191e052f386fff1fccd73bb8","9bd490a4f453b93cf9fd9834a38e01d2badc8a91@mit.edu","Removed a load of other stuff from Dryer/MethylFormate\n\nAll these are forbidden by RMG (\"forbidden by CO3\")","Richard West"],["d99565848c37f0d51bd80beb37f9ddbf80225834","9bd490a4f453b93cf9fd9834a38e01d2badc8a91@mit.edu","Fix HOCH2O2H chemgraph in Dryer/MethylFormate\n\nI got this error\nReaction is not balanced: SPC(31)+HO2(26)=SPC(31)+O2(25)\nwith species definiton\nHOCH2O2(31)\npresumably this reaction\nHOCH2O2+HO2 = HOCH2O2H+O2 \t\t\t3.500E+10 0.00 -3.275E+03  0.0 0.0 0.0\nwhich means \nHOCH2O2 has an extra H or HOCH2O2H is missing one\nI think it was the latter.","Richard West"],["88ef1b36fd931675713e661b8dc621c7fb53105e","9bd490a4f453b93cf9fd9834a38e01d2badc8a91@mit.edu","Fixed chemgraph for C2H3CHO in Dryer/MethylFormate\n\nReaction is not balanced: C2H3(42)+HCjO(14)=SPC(66)\nwith\nCreated new species: C2H3CHO(66)\n\nC2H3CHO had a C typed as an O","Richard West"]],"repo":"shamelmerchant/RMG-Java","actor":"shamelmerchant","ref":"refs/heads/master","size":138,"head":"944d98f01142345479dce2904c0700fecc486892","actor_gravatar":"2e145c7cc721d47c1045da3d8b4fe3a9","push_id":22839025}