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