如何使用HSC热力学方程的有关计算

1、HSC 5.0热力学方程的有关计算1）我想了解甲烷与氧的反应的晗，,吉布斯自由能，以及反应能否进行？进入 React ion Equati ons :输入 CH4(g)+O2(g)二CO(g)+H2(g)，点击 Bala nee Equation，会自动配平 2CH4(g) + O2(g) = 2CO(g) + 4H2(g)1点击Calculate,看到delta H, S, G,以及平衡常数 K2#在0 oC, Delta G<0 ,反应能进行，但估计是一个很慢的反应（看看动力学）800 oC, Delta G<<0，热力学上反应能进行。我们实验都是这么做的。2）我想知道T

2、iO2与NH3是否鮭反应生成TiN可能的配平（抱歉！因为我不知道产物有什么）Calculate:Result:动力学通不过。实际上许多文献报道：TiO2与氨反应成TiNxOy ,能做光催化的催化剂。我做了几个平衡：如Delta G都是大于0,反应不能进行。请其他人可以试试加入其他的产物和配 平，看这个反应是否热力学上能进行。3）甲烷T水气转化:重整是如何避行计算I的这个文件是从Ni+CO那个文件改的:Save as CH4+H2O.igi7Calculation of Equilibrium Composition v. 5.0 匚opyright Outokumpu Research Op”

3、 Pori, Finland, 1974 - 2002 Talonen T* Ekelinen 丄 Syvt££vi T and Roine APress Calculate Button ICalculating0equilibrium composition of1Input and output File«:File OpenC: XH S C5GibbsCH 4+H 20JgiCAHSC5XGibbsCH4+H20.0GIprevious result? as initial guesFast calculatian«两 Dampen activ

4、ityAdvanced先点 calculate1 创霆回列Calculation of Equilibrium Composition v 5.0 Copyright Outokumpu Research Oy, Pori, Finland., 1974 - 2D02 Talonen T, Eskelinen J, Spwjftftvi T and Roine AAll calculated, pres Draw Diagram Button ICalculating2i equilibrium compoilion of 21Input and output Files:FilEDpwi |

5、C:HSC5GibbsCH4+H2O.igiCAHSC5XGibbsCH4+H20.0GIUse previous results as initial guesxFast calculationsV Dampen activity10Species of the SystemHelpSelect Species for Y - axisSpecies:54(g回2(g回 DH o 2 2 c c c H HTl TmU按住Ctrl ,鼠标点击每个物 种，OkArGdAsGeAtHAuHeBHfBaHgBeHoBi1BkInBi1(CICCaKiCd CbCfLa LiLuClMgCm MnC

6、oMoCrNCsNaCuNbDyNdErNeE&NiEuNpF0ThTiSi SmSnSiTaTbTcAc FeAg Fm Al FiAm GaeDf.p py a b e h o y bee PRRRRRRSSSSOs PPa PbPd PmPo YCdncelFile OpenCAHSC5MiibbsCH4+H2O OGIOK11Select Data Type for X- and Y-axis#12X-Axis (Horizontal Axis)C* T emperature广 Equilibrium Amount Equilibrium CompositionC Activi

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8、 Temperature, Equilibrium amount#女口果用 Create New In put File (give eleme nts)13如果用 Create New In put File (give Species)，直接加入反应物，CH4,O2,以及产物H2和CO。Amount自己设的，CH4=1mol , O2=2mol，产物不管。 但是第一行必须是 Phase 1F14Edt View Insert Delete Format Units Calcdate HelpHeader：Equilibrium Calculation 制utje:Inciease Amou

9、ntNumber of Steps:21MinMax厂Inciease TemperalureT emperalure Rare:25.0001000.000cMinMsk厂Inciease PressureEquilibrium Pressure1.0001.000barOther Optidhs:I- Puie Sub$l4nce$ in the Ld$t Phiie (Invaliant PhasesI* Mixng EniiopJ 匚oriversion for Aqueous Species硬 CrisiCobbieFile Forrnat:GibbsTExitlw PhaseDd

10、PhaseIns RowDel RowOpenC:HSC5Gibbsln.i>SaveGibbs15#Save as CH4+H2O.igi#Save in:| U Gibbs习 4- & EItMy RecentDocun>entsDesktopMy DocumentsMaintenanceAX1959Q4JZL 到Qgi AIRNOK,IGI lAIRNOXT,IGIM ALKALI.IGI |alpl.igi Jakimonia.igi jANKROMOl.IGI 询 bb.kj 蓟 CACgIGI ii|CH4+CO2.igi 国CH4+C024-H2O+O2 Jq

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12、CH4+H20Gibb? r b16Callculation of Equilibrium Composition v. 5.0Copyright Outokumpu Reteaich Oy. PorL Finland., 1974 - 2002T alonen T, Ekelinen J, Sjpvfftftvi T and Rome AAll calculated, piess Draw Diagram Button !Calculating10 equilibrium compgiition of IDInput and output Files:File Open I |CAHSC5X

13、Gibb«CH4H20.igi丘礦邑面陥苗応H石H2Q OGI Use previous results initial guecs Fat calculations* Dampen activityAdvancedExitHelpCalculateDraw Diagram17quilibrium PictureSelect Data Type for X- and Y-axis18#X-Axis (Horizontal Axis) T emperatureE quilibrium Amount Equilibrium Composition Activity CoeHicient ActivityY-Axis (Vertical Axis)Input AmountW Equilibrium Amount Equilibrium Composition Activity Coefficient Act