{"id":7373,"date":"2026-09-29T16:08:46","date_gmt":"2026-09-29T07:08:46","guid":{"rendered":"https:\/\/matlantis.com\/ja\/?post_type=calculation&p=7373"},"modified":"2026-10-01T18:22:01","modified_gmt":"2026-10-01T09:22:01","slug":"analysis-of-the-ozone-oxidation-reaction-mechanism-of-rubber-antidegradants","status":"publish","type":"calculation","link":"https:\/\/matlantis.com\/ja\/calculation\/analysis-of-the-ozone-oxidation-reaction-mechanism-of-rubber-antidegradants\/","title":{"rendered":"\u30b4\u30e0\u7528\u8001\u5316\u9632\u6b62\u5264\u306e\u30aa\u30be\u30f3\u9178\u5316\u53cd\u5fdc\u6a5f\u69cb\u89e3\u6790"},"content":{"rendered":"\n

\u30c6\u30fc\u30de\u6982\u8981\uff08\u80cc\u666f\uff09<\/h2>\n\n\n\n
\"\"
\u56f31  \u30b4\u30e0\u306e\u30aa\u30be\u30f3\u52a3\u5316<\/figcaption><\/figure>\n\n\n\n
\"\"
\u56f32 (a)\u5929\u7136\u30b4\u30e0\u304a\u3088\u3073(b)\u8001\u5316\u9632\u6b62\u52646PPD\u306e\u69cb\u9020\u5f0f<\/figcaption><\/figure>\n\n\n\n

\u5929\u7136\u30b4\u30e0\u306a\u3069\u306e\u30b4\u30e0\u88fd\u54c1\u306f\u3001\u30aa\u30be\u30f3\u306b\u3088\u308b\u52a3\u5316\u306b\u3088\u3063\u3066\u7269\u6027\u4f4e\u4e0b\u3084\u4e80\u88c2\u306e\u767a\u751f\u306a\u3069\u306e\u554f\u984c\u304c\u751f\u3058\u307e\u3059\uff08\u56f31, \u56f32(a)\uff09[1]<\/sup> \u3002\u305d\u306e\u305f\u3081\u3001\u30aa\u30be\u30f3\u3068\u512a\u5148\u7684\u306b\u53cd\u5fdc\u3059\u308b\u30aa\u30be\u30f3\u6355\u6349\u578b\u8001\u5316\u9632\u6b62\u5264\u304c\u4f7f\u7528\u3055\u308c\u3066\u3044\u307e\u3059\u3002\u305d\u306e\u4ee3\u8868\u4f8b\u304c 6PPD\uff08N-(1,3-dimethylbutyl)-N\u2032-phenyl-p<\/em>-phenylenediamine\uff09\u3067\u3059\uff08\u56f32(b)\uff09\u3002[2][3]<\/sup><\/p>\n\n\n\n

\u30aa\u30be\u30f3\u6355\u6349\u578b\u8001\u5316\u9632\u6b62\u5264\u306f\u3001\u30b4\u30e0\u3088\u308a\u3082\u5148\u306b\u30aa\u30be\u30f3\u3068\u53cd\u5fdc\u3057\u3066\u3055\u307e\u3056\u307e\u306a\u9178\u5316\u751f\u6210\u7269\u3078\u3068\u5909\u5316\u3059\u308b\u3053\u3068\u3067\u3001\u30aa\u30be\u30f3\u306b\u3088\u308b\u30b4\u30e0\u306e\u52a3\u5316\u3092\u6291\u5236\u3057\u307e\u3059\u3002<\/p>\n\n\n\n

6PPD\u3067\u306f\u591a\u69d8\u306a\u9178\u5316\u751f\u6210\u7269\u304c\u5b9f\u9a13\u7684\u306b\u540c\u5b9a\u3055\u308c\u3066\u3044\u307e\u3059\uff08\u56f33\uff09\u3002[4]<\/sup>\u3057\u304b\u3057\u306a\u304c\u3089\u3001\u8001\u5316\u9632\u6b62\u5264\u306e\u30aa\u30be\u30f3\u9178\u5316\u53cd\u5fdc\u6a5f\u69cb\u306b\u3064\u3044\u3066\u306f\u3001\u5341\u5206\u306b\u89e3\u660e\u3055\u308c\u3066\u3044\u307e\u305b\u3093\u3002\u3053\u306e\u53cd\u5fdc\u6a5f\u69cb\u3092\u660e\u3089\u304b\u306b\u3059\u308b\u3053\u3068\u306f\u3001\u9ad8\u6027\u80fd\u304b\u3064\u9577\u5bff\u547d\u306a\u30b4\u30e0\u6750\u6599\u306e\u958b\u767a\u306b\u3064\u306a\u304c\u308b\u3068\u671f\u5f85\u3055\u308c\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n

\u672c\u4e8b\u4f8b\u3067\u306f\u3001 GRRM20 with Matlantis[5]<\/sup>\u3092\u7528\u3044\u3066\u3001\u30aa\u30be\u30f3\u6355\u6349\u578b\u8001\u5316\u9632\u6b62\u5264\u3068\u30aa\u30be\u30f3\u3068\u306e\u53cd\u5fdc\u7d4c\u8def\u63a2\u7d22\u3092\u5b9f\u65bd\u3057\u3001\u305d\u306e\u53cd\u5fdc\u6a5f\u69cb\u306e\u89e3\u660e\u3092\u8a66\u307f\u307e\u3057\u305f\u3002<\/p>\n\n\n\n

\"\"
\u56f33: 6PPD\u306e\u30aa\u30be\u30f3\u9178\u5316\u3067\u66ab\u5b9a\u540c\u5b9a\u3055\u308c\u305f\u9178\u5316\u751f\u6210\u7269 \uff08\u6587\u732e[4]Fig. 1\u3092\u3082\u3068\u306b\u4f5c\u6210\uff09\u3002
\u56f3\u4e2d\u306e\u8a18\u53f7 A\u2013F \u306f\u6587\u732e [4] \u306e\u7d4c\u8def\u5206\u985e\uff08A: \u30ad\u30ce\u30f3\u4f53\u306e\u751f\u6210\u3001B: \u30cb\u30c8\u30ed\u30bd\u4f53\u306e\u751f\u6210\u3001C: HDPA \u306e\u751f\u6210\u3001D: \u30a2\u30ea\u30fc\u30eb\u57fa\u306e\u52a0\u6c34\u5206\u89e3\u3001E: \u30db\u30eb\u30e0\u30a2\u30eb\u30c7\u30d2\u30c9\u306e\u4ed8\u52a0\u3001F: \u5074\u9396\u306e\u9178\u5316\uff09\u3092\u8868\u3059\u3002<\/figcaption><\/figure>\n\n\n\n

\u8a08\u7b97\u30e2\u30c7\u30eb\u3068\u8a08\u7b97\u65b9\u6cd5<\/h2>\n\n\n\n

<\/span>\u53cd\u5fdc\u7d4c\u8def\u63a2\u7d22\uff1a SC-AFIR[6-8]<\/sup>\/PFP v7.0.0\u3001\u03b3=150<\/p>\n\n\n\n

\u521d\u671f\u69cb\u9020\uff1a 6PPD \u306e\u30e2\u30c7\u30eb\u5316\u5408\u7269\u3067\u3042\u308bMePPD (N-methyl-N\u2032-phenyl-p<\/em>-phenylenediamine\u3001\u56f34) \u3068\u30aa\u30be\u30f31\u5206\u5b50<\/p>\n\n\n\n

\"\"
\u56f34: 6PPD \u306e\u30e2\u30c7\u30eb\u5316\u5408\u7269 MePPD \u306e\u69cb\u9020<\/figcaption><\/figure>\n\n\n\n

\u8a08\u7b97\u7d50\u679c\u3068\u5c55\u671b<\/h2>\n\n\n\n
\"\"
\u56f35: SC-AFIR \u8a08\u7b97\u3067\u5f97\u3089\u308c\u305f\u53cd\u5fdc\u7d4c\u8def\u30cd\u30c3\u30c8\u30ef\u30fc\u30af\uff08\u8272\u306f\u6700\u5b89\u5b9a\u69cb\u9020\u3092\u57fa\u6e96\u3068\u3057\u305f\u76f8\u5bfe\u30a8\u30cd\u30eb\u30ae\u30fc\uff09<\/figcaption><\/figure>\n\n\n\n
\u88681: SC-AFIR \u8a08\u7b97\u306b\u304a\u3044\u3066\u767a\u898b\u3055\u308c\u305f\u69cb\u9020\u306e\u6570<\/figcaption>
\u9805\u76ee<\/td>\u6570<\/mark><\/td><\/tr>
\u5e73\u8861\u69cb\u9020\uff08EQ\uff09<\/td>836<\/mark>
<\/td><\/tr>
\u53cd\u5fdc\u7d4c\u8def\u4e0a\u306e\u30a8\u30cd\u30eb\u30ae\u30fc\u6975\u5927\u70b9\uff08path top, PT\uff09<\/td>2106<\/mark><\/td><\/tr><\/tbody><\/table><\/figure>\n\n\n\n

\u53cd\u5fdc\u7d4c\u8def\u63a2\u7d22\u306b\u3088\u308a\u3001\u8001\u5316\u9632\u6b62\u5264\u304c\u30aa\u30be\u30f3\u3092\u6355\u6349\u3059\u308b\u969b\u306b\u751f\u3058\u5f97\u308b\u591a\u69d8\u306a\u53cd\u5fdc\u7d4c\u8def\u3092\u660e\u3089\u304b\u306b\u3057\u307e\u3057\u305f\uff08\u56f35, \u88681\uff09\u3002\u8001\u5316\u9632\u6b62\u5264\u304c\u30aa\u30be\u30f3\u3092\u6355\u6349\u3059\u308b\u969b\u306b\u751f\u3058\u5f97\u308b\u591a\u69d8\u306a\u53cd\u5fdc\u7d4c\u8def\u306e\u3046\u3061\u3001\u4e3b\u306a\u3082\u306e\u3092\u88682\u306b\u793a\u3057\u307e\u3057\u305f\u3002<\/p>\n\n\n\n

\u305d\u306e\u7d50\u679c\u3001\u6d3b\u6027\u5316\u30a8\u30cd\u30eb\u30ae\u30fc\u304c\u6700\u3082\u4f4e\u304f\uff0840.0 kJ\/mol\uff09\u3001\u53cd\u5fdc\u71b1\u3082\u6700\u5927\uff08\u2212508.8 kJ\/mol\uff09\u3067\u3042\u308b\u3001\u4e2d\u592e\u306e\u30d9\u30f3\u30bc\u30f3\u74b0\u304c\u958b\u74b0\u3059\u308b\u53cd\u5fdc\u7d4c\u8def\u304c\u6700\u3082\u9032\u884c\u3057\u3084\u3059\u3044\u3053\u3068\u304c\u5206\u304b\u308a\u307e\u3057\u305f\uff08\u56f36\uff09\u3002\u3053\u306e\u7d50\u679c\u306f\u3001\u5148\u884c\u7814\u7a76\u3067\u5831\u544a\u3055\u308c\u3066\u3044\u308b\u5b9f\u9a13\u7d50\u679c[4]<\/sup>\u3068\u3082\u6574\u5408\u3057\u3066\u3044\u307e\u3059\u3002\u5148\u884c\u7814\u7a76\u3067\u306f\u7d4c\u8def\u306e\u591a\u304f\u304c\u63a8\u5b9a\u306b\u3068\u3069\u307e\u3063\u3066\u3044\u307e\u3057\u305f\u304c\u3001\u672c\u8a08\u7b97\u306b\u3088\u308a\u5404\u7d4c\u8def\u306e\u6d3b\u6027\u5316\u30a8\u30cd\u30eb\u30ae\u30fc\u3068\u53cd\u5fdc\u71b1\u304c\u5f97\u3089\u308c\u3001\u9032\u884c\u3057\u3084\u3059\u3055\u3092\u6bd4\u8f03\u3067\u304d\u308b\u3088\u3046\u306b\u306a\u308a\u307e\u3057\u305f\u3002<\/p>\n\n\n\n

\u4eca\u56de\u5f97\u3089\u308c\u305f\u77e5\u898b\u3092\u57fa\u306b\u3001\u3088\u308a\u9ad8\u6027\u80fd\u306a\u8001\u5316\u9632\u6b62\u5264\u306e\u6750\u6599\u8a2d\u8a08\u3092\u9032\u3081\u308b\u4e88\u5b9a\u3067\u3059\u3002<\/p>\n\n\n\n

\"\"
\u56f36: MePPD \u306e\u30aa\u30be\u30f3\u9178\u5316\u306b\u304a\u3051\u308b\u6700\u3082\u9032\u884c\u3057\u3084\u3059\u3044\u53cd\u5fdc\u7d4c\u8def\u306e\u30a8\u30cd\u30eb\u30ae\u30fc\u30d7\u30ed\u30d5\u30a1\u30a4\u30eb<\/figcaption><\/figure>\n\n\n\n
\n
\u88682: MePPD \u3068\u30aa\u30be\u30f3\u306e\u53cd\u5fdc\u3067\u63a2\u7d22\u3055\u308c\u305f\u4e3b\u306a\u53cd\u5fdc\u7d4c\u8def\uff08Path A-D, F \u306f\u56f33\u306e\u7d4c\u8def\u5206\u985e\u306b\u5bfe\u5fdc\uff09<\/figcaption>\n\n\n\n\n\n\n\n\n\n\n\n
\u7d4c\u8def<\/th>\n\u53cd\u5fdc\u5185\u5bb9<\/th>\n\u751f\u6210\u7269<\/th>\n\u53cd\u5fdc\u71b1
[kJ\/mol]<\/th>\n		\u6d3b\u6027\u5316\u30a8\u30cd\u30eb\u30ae\u30fc
[kJ\/mol]<\/th>\n<\/tr>\n<\/thead>\n
Path A<\/td>\n\u30ad\u30ce\u30a4\u30c9\u306b\u81f3\u308b\u7d4c\u8def<\/td>\n\"\u30ad\u30ce\u30a4\u30c9\u306b\u81f3\u308b\u7d4c\u8def\u306e\u751f\u6210\u7269\"<\/td>\n-232.7<\/td>\n43.7<\/td>\n<\/tr>\n
\u4e94\u54e1\u74b0\u3092\u5f62\u6210<\/td>\n\"\u4e94\u54e1\u74b0\u3092\u5f62\u6210\u3057\u305f\u751f\u6210\u7269\"<\/td>\n-360.6<\/td>\n68.7<\/td>\n<\/tr>\n
\u4e2d\u592e\u306e\u30d9\u30f3\u30bc\u30f3\u74b0\u3092\u958b\u74b0<\/td>\n\"\u4e2d\u592e\u306e\u30d9\u30f3\u30bc\u30f3\u74b0\u304c\u958b\u74b0\u3057\u305f\u751f\u6210\u7269\"<\/td>\n-508.8<\/td>\n40.0<\/td>\n<\/tr>\n
Path B<\/td>\n\u30a2\u30df\u30ce\u57fa\u304c\u30aa\u30be\u30f3\u3092\u6355\u6349<\/td>\n\"\u30a2\u30df\u30ce\u57fa\u304c\u30aa\u30be\u30f3\u3092\u6355\u6349\u3057\u305f\u751f\u6210\u7269\"<\/td>\n-64.6<\/td>\n69.7<\/td>\n<\/tr>\n
Path F<\/td>\n\u30a2\u30eb\u30ad\u30eb\u57fa\u304c\u30aa\u30be\u30f3\u3092\u6355\u6349<\/td>\n\"\u30a2\u30eb\u30ad\u30eb\u57fa\u304c\u30aa\u30be\u30f3\u3092\u6355\u6349\u3057\u305f\u751f\u6210\u7269\"<\/td>\n-213.4<\/td>\n72.4<\/td>\n<\/tr>\n
Path C<\/td>\n\u30a2\u30eb\u30ad\u30eb\u57fa\u304c\u5916\u308c\u308b\u53cd\u5fdc<\/td>\n\"\u30a2\u30eb\u30ad\u30eb\u57fa\u304c\u5916\u308c\u305f\u751f\u6210\u7269\"<\/td>\n-23.7<\/td>\n86.3<\/td>\n<\/tr>\n
Path D<\/td>\n2\u3064\u306e\u30a2\u30cb\u30ea\u30f3\u7cfb\u5206\u5b50\u306b\u5206\u304b\u308c\u308b<\/td>\n\"2\u3064\u306e\u30a2\u30cb\u30ea\u30f3\u7cfb\u5206\u5b50\u306b\u5206\u304b\u308c\u305f\u751f\u6210\u7269\"<\/td>\n-44.1<\/td>\n89.5<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<\/figure>\n\n\n\n

\u8a08\u7b97\u6761\u4ef6<\/h2>\n\n\n\n
\u9805\u76ee<\/td>\u8a73\u7d30<\/td><\/tr>
PFP<\/td>v7.0.0<\/td><\/tr>
\u539f\u5b50\u6570<\/td>32<\/td><\/tr>
\u69cb\u6210\u5143\u7d20<\/td>H,C,O,N<\/td><\/tr>
GRRM\u306b\u95a2\u3059\u308b\u4e3b\u306a\u30aa\u30d7\u30b7\u30e7\u30f3<\/td>Gamma\uff1d150.0\u3001NRUN = 200
<\/em>\u203bSC-AFIR\u306e\u30aa\u30d7\u30b7\u30e7\u30f3\uff08\u8a73\u7d30\uff09\u306b\u8a18\u8f09<\/td><\/tr><\/tbody><\/table><\/figure>\n\n\n\n

<\/em>SC-AFIR \u306e \u30aa\u30d7\u30b7\u30e7\u30f3\uff08\u8a73\u7d30\uff09<\/h2>\n\n\n\n
Options
SaveDataInDirectory
NRUN=200
DownDC=14
RandDC=14
Add Interaction
Gamma=150.0
END
AddUniversalForce=100.0
ReadBareEnergy
Opt = Redundant
TrafficVolumeCheck
TimeScale=0.00100
Siml_temperature=250.0 300.0 350.0
rTemperature=10000.0
Clustering=BondConnectivity
MinFreqValue=50.0
MatchDecScale=3.0 16.0
EQOnly
KeepLUPPath
sublink = .\/kickpfp.py<\/code><\/pre>\n\n\n\n
\u53c2\u8003\u6587\u732e<\/h2>\n\n
[1] \u5b89\u85e4\u614e\u4e8c, \u6df1\u753a\u771f\u6cbb, “\u8001\u5316\u9632\u6b62\u5264”, <\/em>\u65e5\u672c\u30b4\u30e0\u5354\u4f1a\u8a8c, 82<\/strong>, 2, 45-49 (2009).<\/p>\n
[2] \u516b\u5dfb\u5927\u8f14, \u201d\u30a2\u30df\u30f3\u7cfb\u8001\u5316\u9632\u6b62\u5264\u201d, <\/em>\u65e5\u672c\u30b4\u30e0\u5354\u4f1a\u8a8c 91<\/strong>,12, 442\u2013446 (2018).<\/p>\n
[3] \u592a\u667a\u91cd\u5149, \u201d\u8001\u5316\u9632\u6b62\u5264\u306b\u3088\u308b\u30b4\u30e0\u52a0\u786b\u7269\u306e\u8010\u30aa\u30be\u30f3\u6027\u306e\u5411\u4e0a\u201d, <\/em>\u65e5\u672c\u30b4\u30e0\u5354\u4f1a\u8a8c 87<\/strong>, 7, 284\u2013291 (2014).<\/p>\n
[4] Seiwert, B.; Nihemaiti, M.; Troussier, M.; Weyrauch, S.; Reemtsma, T., \u201cAbiotic Oxidative Transformation of 6-PPD and 6-PPD Quinone from Tires and Occurrence of Their Products in Snow from Urban Roads and in Municipal Wastewater\u201d, Water Research<\/em>, 212<\/strong>, 118122 (2022).<\/p>\n
[5] Maeda, S.; Ohno, K.; Morokuma, K., \u201cSystematic Exploration of the Mechanism of Chemical Reactions: The Global Reaction Route Mapping (GRRM) Strategy using the ADDF and AFIR Methods\u201d, Phys. Chem. Chem. Phys.<\/em>, 15<\/strong>, 3683\u20133701 (2013).<\/p>\n
[6] Maeda, S.; Harabuchi, Y., \u201cExploring Paths of Chemical Transformations in Molecular and Periodic Systems: An Approach Utilizing Force\u201d, WIREs Comput. Mol. Sci.<\/em>, 11<\/strong>, e1538 (2021).<\/p>\n
[7] Maeda, S.; Taketsugu, T.; Morokuma, K., \u201cExploring Transition State Structures for Intramolecular Pathways by the Artificial Force Induced Reaction Method\u201d, J. Comput. Chem.<\/em>, 35<\/strong>, 166\u2013173 (2014).<\/p>\n
[8] Maeda, S.; Harabuchi, Y.; Takagi, M.; Taketsugu, T.; Morokuma, K., \u201cArtificial Force Induced Reaction (AFIR) Method for Exploring Quantum Chemical Potential Energy Surfaces\u201d, Chem. Rec.<\/em>, 16<\/strong>, 2232\u20132248 (2016).<\/p>\n\n\n\n
\u4e8b\u4f8b\u63d0\u4f9b\u8005\u30d7\u30ed\u30d5\u30a3\u30fc\u30eb<\/h2>\n\n\n\n
\n  
\n    
DUNLOP\uff08\u4f4f\u53cb\u30b4\u30e0\u5de5\u696d\u682a\u5f0f\u4f1a\u793e\uff09\n\n<\/h2>\n  <\/div>\n  
\n    \"\u4f01\u696d\u30ed\u30b4\"\n  <\/div>\n<\/div>\n\n\n\n
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