- 1、本文档共125页,可阅读全部内容。
- 2、有哪些信誉好的足球投注网站(book118)网站文档一经付费(服务费),不意味着购买了该文档的版权,仅供个人/单位学习、研究之用,不得用于商业用途,未经授权,严禁复制、发行、汇编、翻译或者网络传播等,侵权必究。
- 3、本站所有内容均由合作方或网友上传,本站不对文档的完整性、权威性及其观点立场正确性做任何保证或承诺!文档内容仅供研究参考,付费前请自行鉴别。如您付费,意味着您自己接受本站规则且自行承担风险,本站不退款、不进行额外附加服务;查看《如何避免下载的几个坑》。如果您已付费下载过本站文档,您可以点击 这里二次下载。
- 4、如文档侵犯商业秘密、侵犯著作权、侵犯人身权等,请点击“版权申诉”(推荐),也可以打举报电话:400-050-0827(电话支持时间:9:00-18:30)。
查看更多
Simulations MoléculairesWei DONGLaboratoire de Chimie, UMR 5182 CNRS - Ecole Normale Supérieure de Lyon, 46, Allée d’Italie, 69364 Lyon Cedex 07, FranceTél : 0472728844Email : Wei.Dong@ens-lyon.frBureau : LR6 A008PlanIntroduction Brief recall of statistical mechanics and thermodynamicsMolecular dynamics method (MD)Monte Carlo method (MC)Illustration of a few applications of MD and MC in the research works carried out in our laboratoryTutorials on MD and MCWhat can one do with molecular simulations?Study complex systems, i.e., those which cannot be described by simple theories. Calculate thermodynamic properties of complex systems (e.g., liquids): internal energy, pressure, chemical potential, Henry’s constant etc.Calculate transport properties, e.g., diffusion coefficient, viscosity, coefficient of thermal conduction etc.Calculate the rate of different types of chemical reactionsDetermine different types of distribution functionsApplication domainsSimple liquids, molecular liquids;liquid mixtures, electrolyte solutions; inhomogeneous fluids (interfaces), fluids confined in porous solids; polymers, proteins; self-assembling systems (amphiphile, micelle, micro emulsion) etc.What is the relation between simulation, theory and experiment?SimulationTheoryExperimentDifference and relation between Molecular Simulation and Quantum Chemistry Different scopes (lenght and time scales):- Quantum chemistry Electronic level, one or a few atoms or molecules. Microscopic length and time scales. Bond energy, Transition state etc..- Molecular simulation Atomic and molecular level, large assembly of atoms and molecules. Larger length and time scales. Effects of inter-molecular interactions, dynamics (non reacting and reacting systems).What is a molecular simulation or the aim of it?generating microscopic configurations or trajectories of model systems.sampling phase space to determine structural, thermodynamic and transport properties through calculating averages and probabilities.
您可能关注的文档
- 包装装潢与造型设计教学课件电子教案全套课件.pptx
- 变色涂料教学课件电子教案全套课件.pptx
- 标准培训教学课件电子教案全套课件.pptx
- 大气环境化学教学课件电子教案全套课件四.pptx
- 大气环境化学教学课件电子教案全套课件五.pptx
- 大学化学教学课件电子教案全套课件三.pptx
- 电除尘器教学课件电子教案全套课件.pptx
- 发动机构造电子教案全套课件一.pptx
- 芳烃教学课件电子教案全套课件.pptx
- 高等高分子化学教学课件电子教案全套课件.pptx
- 北师大版高三英语一轮复习选择性必修第二册UNIT4 HUMOUR课件.ppt
- 北师大版高三英语一轮复习必修第三册UNIT 8GREEN LIVING课件.ppt
- 北师大版高三英语一轮复习必修第二册UNIT 6THE ADMIRABLE学案.docx
- 北师大版高三英语一轮复习选择性必修第四册UNIT 11CONFLICT AND COMPROMISE学案.docx
- 北师大版高三英语一轮复习选择性必修第一册UNIT2 SUCCESS课件.ppt
- 北师大版高三英语一轮复习必修第一册UNIT 1LIFE CHOICES课件.ppt
- 北师大版高三英语一轮复习选择性必修第四册UNIT11 CONFLICT AND COMPROMISE课件.ppt
- 北师大版高三英语一轮复习选择性必修第一册UNIT 2SUCCESS学案.docx
- 北师大版高三英语一轮复习三第2讲非谓语动词课件.ppt
- 北师大版高三英语一轮复习必修第二册UNIT 5HUMANS AND NATURE课件.ppt
文档评论(0)