北京大学：《分析化学 Analytical Chemistry》课程教学资源（PPT课件讲稿）第三章 酸碱平衡与酸碱滴定法（3.2-3.4）

北京大学：《分析化学 Analytical Chemistry》课程教学资源（PPT课件讲稿）第二章 误差与分析数据处理 2.5 有效数字 第三章 酸碱平衡与酸碱滴定法（3.1-3.3）

2.1 有关误差的一些基本概念 2.2 随机误差的分布 2.3 有限数据的统计处理 2.4 测定方法的选择与测定准确度的提高 2.5 有效数字

1.1 分析化学的任务和作用 1.2 定量分析过程 1.3 定量分析方法 1.4 滴定分析法概述

1.1 高分子的基本概念 1.2 高分子化合物的基本特征 1.4 高分子化合物的命名和分类 1.5 聚合反应

Approaches to Asymmetric Catalysis Organometallic catalysis Broad scope Ligand control Inert conditions -Cost and toxicity Bioorganic catalysis Highly selective High rate of reaction Limited scope

How to analyse the errors of simulation results? Sustematic errors: Possible sources. 'poor equilibration; bad random number generator; 'system size effect. Practical method for detecting systematic errors: -longer simulation, different initial configurations; test random number generator, use different generators; simulation with larger systems

Application of MR2T2 algorithm in statistical mechanics Canonical ensemble: Distribution function: p(rN)=exp(-E(rN)/KT)/Q Q= JdrN exp(-E(rN)/kT) Different states of the Markov chain: In the application of Metropolis algorithm to a simulation of molecular system, the states of the Markov chain correspond to different configurations of the molecular system

Monte Carlo Integration Hit and miss method:Algorithm: （ 1) generate N uniform random numbers, (i=1, 2,..., N), on(a,b) and N uniform random numbers, (i=1, 2,..., N), on (0,c); （2) calculate g() and count the number of cases, Nhit for whichg() （3)I can be estimated by

What is a Monte Carlo simulation? Monte Carlo simulation is numerical method based on the extensive use of random numbers for solving different problems. Remark: Monte Carlo simulation can be used tostudy not only stochastic problems (e.g., diffusion) but also non stochastic ones (Monte Carlo