GeologicalScienceandTechnologyInformation Vol.37 No.3 May 2018 doi: /j.cnki.dzkq ,,,. [J].,2018,37(3): a, b, b a,

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1 GeologicalScienceandTechnologyInformation Vol.37 No.3 May 2018 doi: /j.cnki.dzkq [J] (3): a b b a ( )a. ;b ) : COMPASS (condensed-phaseoptimizedmolecularpotentialforatomisticsimulationstudy) 355K 18 MPa( R o=0.9% ) ; : ~0.5nm 1.31 ;2 ;3 5 1 : ; ; ; :TE133.1 :A : (2018) [12] [13] [14] [1-3] [15] (U.S.EnergyInformation Administration) t t 2 McGonigal [16] t t [4-5] ;Castro [17] 2008 ;Harrison [18] t 50% ( ) [58-9] (MD) [6-7] [10-11] : : : (2016ZX ;2016ZX ); ( 973 ) (2014CB239005); ( ; ) : (1991 ) @ qq.com : (1975 ) sea @sina.com

3 : 203 5 ( 1-a~e) 1 ( Accelrys 80 ) MaterialStudio Accelrys [23] COMPASS(condensed-phaseoptimized molecular 20nm potentialfor atomistic simulation study) 8nm COMPASS 3.061nm 3.061nm 11.084nm 3.

2 3 : ( 1-a~e) 1 ( Accelrys 80 ) MaterialStudio Accelrys [23] COMPASS(condensed-phaseoptimized molecular 20nm potentialfor atomistic simulation study) 8nm COMPASS 3.061nm 3.061nm nm [19-20] nm 2.98nm nm Z 1.1 [ ] 5 ( 1-ih) nm( 1-g) ( 1-f) ; (CH 4 ) (C 6H 14 ) Andersen (C 6H 12 ) (C 6H 6 ) 2- (C 7H 16 ) 1.25nm Ewald 355K 18 MPa( R o=0.9% ) (NPT) 1ns ; (NVT) 2ns 2 a. ;b. ;c. ;d. ;e.2- ;f. ;g. ;h. ;i. 1 Fig.1 Initialconfiguration K 18 MPa 2ns ( 2-ac) Z 0.02nm( ) (Z=0)

204 2018 a. ;b. ;c. ;d. ( -2~2nm) [24] 0.4~0.5nm 0.45nm 0.48nm 1.94 nm 2.43nm 7.70nm 50.39% 8.12nm 40.15%; (C adsorption mg/m 2 ) C adsorption (m adsorption mg) (A model m 2 )( (1)) 1.027mg/m 2 1.

3 a. ;b. ;c. ;d. ( -2~2nm) [24] 0.4~0.5nm 0.45nm 0.48nm 1.94 nm 2.43nm 7.70nm 50.39% 8.12nm 40.15%; (C adsorption mg/m 2 ) C adsorption (m adsorption mg) (A model m 2 )( (1)) 1.027mg/m mg/m ~ Fig.2 Finalconfigurationanddensitydistribution 15 [25] (mg/g) ( 2-bd) (m 2 / - g) 5.66~11.7 [26] [ ] 1.10g/cm 3 ρadsorption A modeldx C adsorption = madsorption = b a A model A model 1.74 ; 3.19g/cm 3 3 = b ρadsorption dx (1) a 2.2 [15] ( 3-ad) 2~ (0.06g/cm 3 ) (0.03g/ 2 cm 3 ) 2 ( 3-bc); 0.76g/cm g/cm ( 3- ; e) 1 2 ( 3-f) 1 ( 4-ad) 1 (0.131g/cm 3 ) 2 2~3 (0.143g/cm 3 )( 4-b) Christenson (0.136

156 g/cm 3 )< (0.176g/cm 3 ); ( ) 2 ( 6-ab) 1 (2- ) 1 g/cm 3 ) ( 5-a) 1 (0.227 g/cm 3 ) ( 5-b) ( 4-c 6-c) : 1 (0.157g/cm 3 )< 2 ( 6-d 2 (0.205g/cm 3 )< 3 e) 1 (0.

4 3 : 205 a. ( ) ;b. ( ) ;c. ( ) ;d. ( ) ;e. ( ) ;f. ( ) 3 ( ) Fig.3 Spatialpositiondistributionanddensitycharacteristicsofgaseoushydrocarbons(methane) a. ( ) ;b. ( ) ;c. ( ) ;d. ( ) ;e. ( ) ;f. ( ) 4 ( ) Fig.4 SpatialpositiondistributionanddensitycharacteristicsofN-alkanes g/cm 3 ); (0.249g/cm 3 ) (0.242 ( 4-b g/cm 3 ) ( 5-f) e) : 1 1 (0.014g/cm 3 )< 2 (0.129g/cm 3 )< 3 (0.156 g/cm 3 )< (0.176g/cm 3 ); ( ) 2 ( 6-ab) 1 (2- ) 1 g/cm 3 ) ( 5-a) 1 (0.227 g/cm 3 ) ( 5-b) ( 4-c 6-c) : 1 (0.157g/cm 3 )< 2 ( 6-d 2 (0.205g/cm 3 )< 3 e) 1 (0.294g/cm 3 ) (0.218g/cm 3 )( 5-c) 2 (0.331g/cm 3 ) 2 (2- ) ( 5-d) 2 (0.281g/cm 3 ) (0.209g/cm 3 ) 1 (0.347g/cm 3 ) (0.216g/cm 3 ) 2 (0.189 (0.203g/cm 3 )( 6-e) 3 ( )

206 2018 a. (2- ) ;b. (2- ) ;c. (2- ) ;d. (2- ) ;e. (2- ) ;f. (2- ) 5 (2- ) Fig.

( ) 6 ( ) Fig.6 Spatialpositiondistributionanddensitycharacteristicsofnaphthenic ( 7-ad) 2 1 5 (0.629g/cm 3 ) 2 (0.

5 a. (2- ) ;b. (2- ) ;c. (2- ) ;d. (2- ) ;e. (2- ) ;f. (2- ) 5 (2- ) Fig.5 Spatialpositiondistributionanddensitycharacteristicsofbranchedalkanes(2-methylhexane) a. ( ) ;b. ( ) ;c. ( ) ;d. ( ) ;e. ( ) ;f. ( ) 6 ( ) Fig.6 Spatialpositiondistributionanddensitycharacteristicsofnaphthenic ( 7-ad) (0.629g/cm 3 ) 2 (0.321g/ cm 3 ) ( 7-b) : 1 ; (0.400g/cm 3 )> 2 (0.279g/cm 3 )> 3 (0.259g/cm 3 ) ( 7-c); 1 (1.291g/cm 3 ) 1 2 ( 7-e) : 1 (0.726g/cm 3 )> 2 ( ) (0.454 g/cm 3 )> 3 1 (0.390g/cm 3 )> (0.333g/cm 3 ) ( 7-f) 1 ( ) 1

3 : 207 a. ( ) ;b. ( ) ;c. ( ) ;d. ( ) ;e. ( ) ;f. ( ) 7 ( ) Fig.7 Spatialpositiondistributionanddensitycharacteristicsofaromatichydrocarbons(benzene) K 1 2.19 : 1 < g/cm 3 2 0.

6 3 : 207 a. ( ) ;b. ( ) ;c. ( ) ;d. ( ) ;e. ( ) ;f. ( ) 7 ( ) Fig.7 Spatialpositiondistributionanddensitycharacteristicsofaromatichydrocarbons(benzene) K : 1 < g/cm g/cm 3 2 < 385K g/cm g/cm 3 ; 1-385K18 MPa 2 ( 8-a) 355 a.355k 388K ;b.355k 388K ;c. 355K 385K ;d.355k 385K ;e.355k 385K ;f.355k 385K 2-8 Fig.8 Efectoftemperatureonshaleoildensity

7 ( ) 1 1 ( ) ( 8-b); 1 : 1 2 < 2 < ( 8-c); (3) g/cm K 0.47g/cm g/ 385K 1 2 cm g/cm 3 ( 8-d); g/cm g/cm g/cm g/cm 3 ( 8-e); g/cm g/ 1 cm g/cm g/cm 3 ( 8-f) : [1]. [J] (4) (2): [3] 355K 385K (1) [7] 3 [J] (2): [8] 0.4~0.5nm (4):1-5. [9] [J] (2): [10] [J] (2): (2) ( ; [2]. : [J]. ( ) ) [13] [J] (4): [14]. [J] (6): [4] EIA U.STechnicalyrecoverableshaleoilandshalegasre- sources:anassessmentof137shaleformationsin41countries outsidetheunitedstates[m].washington D C:US Depart- mentofenergy/eia2013. [5]. [J] (3):1-11. [6]. [J] (5): [J]... [11]. [J] (5): [12]. [J] (3): :. 7

8 3 : 209 [J] (6): [16]McGonigalGCBernhardtR HThomsonDJ.Imagingalkane layersattheliquid/graphiteinterfacewiththescanningtunne- lingmicroscope[j].appl.phys.let (1): [17]Castro M AClarkeS MInabaAetal.Competitiveadsorption ofsimplelinearalkane mixturesontographite[j].j.phys. Chem.B (51): [18]HarrisonACracknelR FKrueger-VenusJetal.Branched versuslinearalkaneadsorptionincarbonaceousslitpores[j]. Adsorption201420(2): [19]Sun H.COMPASS:AnabInitioforcefieldoptimizedforcon- densed-phaseapplications:overview withdetailsonalkaneand benzenecompounds[j].j.phys.chem.b (38): izationandvalidationforpolyphosphazenes[j].computational andtheoreticalpolymerscience19988(1/2): placecalculationsparti:new pore-scaleconsiderations[j]. SPEJournal201217(1): nalofcoalgeology : ology : [24]Christenson H KGruenD W RHom R Getal.Structuring inliquidalkanesbetweensolidsurfaces:force measurements andmean-fieldtheory[j].americaninstitueofphysics : [25]GuoHuijuanJia WangluPengPing anetal.thecomposition anditsimpactonthe methanesorptionoflacustrineshales fromthe UpperTriassic Yanchang FormationOrdosBasin China[J].MarineandPetroleum Geology201457: [26]Cao TaotaoSongZhiguangSongSiboetal.A comparative studyofthespecificsurfaceareaandporestructureofdiferent shalesandtheirkerogens[j].sciencechina:earthsciences (4): MolecularDynamicsSimulationofAdsorption CharacteristicsofShaleOilinNanoscaleSlit WuChunzheng a XueHaitao b LuShuangfang b TianShansi a (a.schoolofgeosciences;b.researchinstituteofunconventionaloil& GasandRenewableEnergy ChinaUniversityofPetroleum(EasternChina)QingdaoShandong266580China) [20]Sun HRenPFriedJR.TheCompassforcefield:Parameter- [21]AmbroseRJHarmanRCDiaz-CamposMetal.Shalegas-in- [15]. [22] Mosker KHeJJLiu Y Yetal.Molecularsimulationof [J] (6): methaneadsorptioninmicro-andmesoporouscarbonswithap- plicationstocoalandgasshalesystems[j].internationaljour- [23]LiJijunYinJianxinZhangYananetal.Acasestudyinthe BohaiBayBasinofeasternChina[J].InternationalofCoalGe- Abstract:Theadsorptioncharacteristicsofshaleoilinnano-organicslitandsilicamineralslitwerestudied bymoleculardynamicssimulation.theadsorptionofmixedhydrocarbonmoleculesonnanoscaleslitswas simulatedundertheconditionofcompass (condensed-phaseoptimized molecularpotentialforatomistic simulationstudy)forcefieldat355 K18 MPa (GeologicalconditionatR o=0.9% intheqingshankou FormationofSongliaoBasin)behavior.Thisstudyprovesthecorrectnessofthesimulationreportedinthe previousresearchesbycomparingtheadsorptioncapacityoforganicmaterand minerals.thestudyalso analysestheefectsofmixedhydrocarbonhydrocarbondensityanddensityontheadsorptionofhydrocar- bonmoleculesintheorganicslag.theresultsshowthat:1 themixedhydrocarbon moleculesappearin threeobviousadsorptionlayersatthewalofthenanoscaleslitwiththethicknessofeachadsorptionlay- erabout nmandtheadsorptincapacityoforganicmaterperunitareaaboutquartz1.31times. 2 Duetothecompetitiveadsorptionnotalhydrocarbonsareadsorbednearthesolidwalandthoseeas- ilydifusedgaseoushydrocarbonsandaromatichydrocarbonswithspecialchemicalbondsaremorelikelyto adsorbontheslitwal.3 Withtheincreaseoftemperaturetheadsorptiondensityofthemixedhydrocar- bonintheslitdecreases;butbecauseoftheexistenceofmulti-componentcompetitiveadsorptionnotal thepeakdensityofalkanedecreaseswiththeincreaseoftemperature.thepeakvalueofthefirstadsorbate densityofn-alkanesandbranchedalkanesinthemoleculeincreases. Keywords:shaleoil;adsorptioncharacteristics;moleculardynamic;nanoscaleslit

2007年普通高等学校招生全国统一考试

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