西安交通大学：《催化原理》课程教学课件（讲稿）理论计算在多相催化研究中的应用（专题）

西安交道大学XFANHAOTONGUNIVERSITY理论计算在多相催化研究中的应用常春然西安交通大学化工学院陕西省能源化工过程强化重点实验室1896

理论计算在多相催化研究中的应用 常春然 西安交通大学化工学院 陕西省能源化工过程强化重点实验室

提纲一、理论与计算化学的发展历程二、理论计算在甲烷无氧转化研究中的应用

提 纲 一、理论与计算化学的发展历程 二、理论计算在甲烷无氧转化研究中的应用

Chemistry:AnExperimentalScienceChemistry:The scienceof matterand its chemical transformationalchemy，（13centuryBC（商朝）~17century）Element---R.Boyle(1661)Chemistry:from qualitativetoquantitative---A.Lavoisier(1743-1794)ThefatherofmodernchemistryAtomicTheory(J.Dalton,1803)MolecularTheory(Avogadro,1811)PeriodicTable(D.Mendeleev,1869)RN3

Chemistry: An Experimental Science ▪ Chemistry: – The science of matter and its chemical transformation – alchemy, (13 century BC (商朝)~ 17 century) – Element - R. Boyle (1661) – Chemistry: from qualitative to quantitative -A. Lavoisier (1743-1794) “The father of modern chemistry” – Atomic Theory (J. Dalton, 1803) – Molecular Theory (Avogadro, 1811) – Periodic Table (D. Mendeleev, 1869)

Chemistry:AnExperimentalScienceChemistry is primarily an experimental science,and theteachingofchemistryshouldbeapproachedinanexperimentalvein.--OverviewoftheNewACSGuidelines(2ooo).NormanCraig(CPTConsultant)Chemistry is an experimental science.Perhaps morethananyotherscientists,chemistsmustthinkwiththeirhandsProgressinchemistrydependsonthedevelopmentoftechniqueandinstrumentation,---ReviewofInstrumentsandExperimentationintheHistoryofChemistry(2001)JeffreyKovac

Chemistry: An Experimental Science Chemistry is primarily an experimental science, and the teaching of chemistry should be approached in an experimental vein. - Overview of the New ACS Guidelines (2000). Norman Craig (CPT Consultant) Chemistry is an experimental science. Perhaps more than any other scientists, chemists must think with their hands. Progress in chemistry depends on the development of technique and instrumentation. - Review of Instruments and Experimentation in the History of Chemistry (2001), Jeffrey Kovac

TheScientificMethod:Experiment +TheoryTheScientificMethodistheprocessbywhichscientists,collectivelyandovertime,endeavorto construct an accurate (reliable, consistent and non-arbitrary)representationoftheworldFourStepsoftheScientificMethodExperimentationObservationanddescriptionofaphenomenonTheorization:FormulationofahypothesistointerpretthephenomenonPrediction:Using the theory to predict otherphenomenaValidation:experimentalvalidationofthepredictionsEstablishmentofaTheoryInconsistentwithexpt.:rejected ormodifiedConsistentwithexpt.:model ortheory (lawofnature)Theoriescanneverbeproved,onlydisproved,butInterpretivepowerPredictivepower

The Scientific Method: Experiment + Theory ▪ The Scientific Method is the process by which scientists, collectively and over time, endeavor to construct an accurate (reliable, consistent and non-arbitrary) representation of the world. ▪ Four Steps of the Scientific Method – Experimentation Observation and description of a phenomenon – Theorization: Formulation of a hypothesis to interpret the phenomenon – Prediction: Using the theory to predict other phenomena – Validation: experimental validation of the predictions ▪ Establishment of a Theory – Inconsistent with expt.: rejected or modified – Consistent with expt.: model or theory (law of nature) – Theories can never be proved, only disproved, but ▪ Interpretive power ▪ Predictive power

Theoretical Chemistry:From Physics Revolution toInformation Revolution

Theoretical Chemistry: From Physics Revolution to Information Revolution

Fathers of Classic PhysicsIsaacNewton（1643-1727)discovered many of the basic rules ofclassic physics,includingtheidea ofgravity:F=maF= g mjm2 /2James C. Maxwell (1831-1879)developed the basic laws of electricityandmagnetismdBdsE.dldtamaBah

Fathers of Classic Physics Isaac Newton (1643-1727) discovered many of the basic rules of classic physics, including the idea of gravity: F = ma F = g m1m2 /r 2 James C. Maxwell (1831-1879) developed the basic laws of electricity and magnetism: 7

FathersofClassicPhysicsJosiahWillardGibbs（1839-1903)the thermodynamics he created wasinstrumentalintransforming physicalchemistryinto a rigorousinductive scienceG(p,T) = H- TSLudwig Boltzmann (1844-1906)His development of statistical mechanicswhich explains and predictshowtheproperties of atoms determine thephysical propertiesofmatterofFafafof++oaototmowIcollision

Fathers of Classic Physics Josiah Willard Gibbs (1839-1903) the thermodynamics he created was instrumental in transforming physical chemistry into a rigorous inductive science Ludwig Boltzmann (1844-1906) His development of statistical mechanics which explains and predicts how the properties of atoms determine the physical properties of matter 8

At the Eve of 20th Century宣告物理学大厦已经完全建成！"The more inportant fundanental laws and facts of physicalscience have all been discovered, and these are now so firnhyestablished that the possibiliny of their ever being supplanted inconseguence of new discoveries is exceedingh remote... Ourfuturediscoveries must be looked for in the sixth place ofdecimaAlbert.A.Michelson（迈克耳进）speech at thededication of RovrsonPhpsics Lab,U.ofChicago1894"There is nothing new to be discovered in physics now Al thatA.AMichelsonremains is more and more precise measurement"ThefirstAmericantoreceiveNobelPrizein-Kelvin, Lord William ThomsonPhysics,1907

At the Eve of 20th Century A. A. Michelson The first American to receive Nobel Prize in Physics, 1907 9 宣告物理学大厦已经完全建成！

At the Eve of 20th CenturyKelvin助寿1900年4月27日(inthemeetingftheRovalInstitunonofGreatBritan)宣告物理学的大履已经建成，以后只对这座大厦作点小小的修补工作就行了：另一方面他又认为“动力学理论断言热和光都是运动的方式，可是现在，这种理论的优美性和明晰性被两朵乌云遮藏得踏然失色了”The beaut and clearness of the namical theor, whicl福asserts heat and light to be modes of motion, is atpresentobscured bvho cloudsThe first came into eristence with the undulatory theory oflight.. itivohed the guestion How could the Earth movethrough an elastic solid, such as essentialh is theluminiferousether?The second is the Maxwell-Boltzmann currentdoctrineregardingthepartitionofenergy..Kelvin,LordWilliamThomson(1824-1907)10

At the Eve of 20th Century 10