简介：Theformationmechanismofmethane(CH4)duringcoalevolutionhasbeeninvestigatedbydensityfunctionaltheory(DFT)ofquantumchemistry.Thermogenicgas,whichisgeneratedduringthethermalevolutionofmediumrankcoal,isthemainsourceofcoalbedmethane(CBM).Ethylbenzene(A)and6,7-dimethyl-5,6,7,8-tetrahydro-1-hydroxynaphthalene(B)havebeenusedasmodelcompoundstostudythepyrolysismechanismofhighlyvolatilebituminouscoal(R),accordingtothesimilarityofbondordersandbondlengths.Allpossiblepathsaredesignedforeachmodel.ItcanbeconcludedthattheactivationenergiesforH-assistedpathsarelowerthanothersintheprocessofmethaneformation;anHradicalattackingonβ-CtoyieldCH4isthedominantpathfortheformationofCH4fromhighlyvolatilebituminouscoal.Inaddition,thecalculatedresultsalsorevealthatthepositionsonwhichHradicalattacksandtowhichintramolecularHmigrateshaveeffectsonmethylcleavage.

简介：AmodelofcrosslinkerunbindingisimplementedinahighlycoarsegrainedgranularmodelofF-actincytoskeleton.WeemploythisspecificgranularmodeltostudythemechanismsofthecompressiveresponsesofF-actinnetworks.ItisfoundthatthecompressiveresponseofF-actincytoskeletonhasdependencyonthestrainrate.TheevolutionofdeformationenergyinthenetworkindicatesthatcrosslinkerunbindingeventscaninducetheremodellingofF-actincytoskeletoninresponsetoexternalloadings.TheinternalstressinF-actincytoskeletoncanefficientlydissipatewiththehelpofcrosslinkerunbinding,whichcouldleadtothespontaneousrelaxationoflivingcells.

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