2019年计算机在化学中的应用1.pdf

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1、计算机在化学中的应用考核作业姓名 徐强班 级 应 用 化 学09级01班学号20094511拟合曲线的制作配位滴定曲线（1）A(X)B(Y)C(Y)D(Y)EMF(YG(YH(Y)l(Y)11-1.74244-1.74244-1.74244-1.74244-1.74244-1.74244-1.74244-1.742445.22 1.78612-1.78612 1.78612-1.78612 1 83025-1.78612-1.78612-1.78612 1.7861233-1.83025-1.83025-1.83025-1.83025 1.830251.87506-1.92082-1.8302

2、5-1.83025A4-1.87506-1.87506-1.87506-1.87506-1.87506-1.87506-1.87506(155-1.92082-1.92082-1.92082-1.92082-1.92082-1.92082-1.9208266-1.96782-1.96782 1.96782-1.967821-1.96782-1.96782 1.96782 1.9678277-2.01639 2.01639 2.01639-2.01639-2.01639 2.01639-2.01639-2.0163988-2.06695-2.06695-2.06695-2.06695-2.066

3、95-2.06695-2.06695-2.0669599-2.11998-2.11998-2.11998-2.11998-2.11998-2.11998-2.11998-2.119981010-2.17609-2.17609217609-2.17609-2.17609-2.17609-2.17609-2.176091111-2.23609-2.23609-2.23609-2.23609-2.23609-2.23609-2.23609-2.236091212 2.30103230103 2.30103-2 30103-2.301032 30103-2.301032301031313-2.3723

4、9-2.37239-2.37239-2.37239-2.37239-2.37239-2.37239-2.372391414-2.4523-2.4523-2.452324523-2.4523-2.4523-2.4523-2.45231515 2.54407-2.54407-2.54407-2.54407-2.54407-2.54407-2.54407-2.544071616-2.65321-2.65321-2.65321-2.65321-2.65321-2.65321-2.65321-2.653211717 2.79005 2.790U5-2.79005-2.79005-2.79005-2.79

5、005-2.79005 2.790051818-2.97772-2.97772-2,97772 2.97772|2 97772-2.97772 2.97772-2.977721919-3.29003-3.29003-3.29003-3.29003-3.29003-3.29003-3.29003-3.2900320206.06234567821218.818970.698972.698974.698976.698978.6989710.6989712.6989722229.12l 1 1 357|_ 9111323239.296091.17609 3.176095.176097.17609 9.

6、1760911.1760913.1760924249.421031.30103 3.301035.301037.30103 9.3010311.3010313.3010325259.517941.39794 3.397945.397947.397949.3979411.3979413.3979426269.597121.47711 3.477125.477127.477129.4771211.4771213.4771227279.664071.54407 3.544075.544077.544079.5440711.5440713.5440728289.722061.60206 3 60206

7、5.602067.602069.6020611.6020613.6020629299.773211.65321 3.653215.653217.653219.6532111.6532113.6532130309.818971.69897 3.698975.698977.698979.6989711.6989713.6989731319.860361.74036匚 3.740365.740367.740369.7403611.7403613.7403632329.89815 1.77815 3.778155.77815|7.778159.77815 11.7781513.7781533339.9

8、32911 1.812911 3.812915.81291 7.812919.812911 11.8129113.8129134349.96511 _ 1.84511_ 3.8451 5.845ll_ 7.84519.845111.845113.845135359.99506 1.87506 3.87506 5.87506 7.875069.87506 11.8750613.87506363610.023091.90309 3.903095.90309 7.903099.90309 11.9030913.90309373710.049421.92942 3.929425.929427.9294

9、29.92942 11.9294213.92942383810.074241.95疝 3954245.954247.954249.95424 11.9542413.95424393910.097721.97772 3.977725.977727.97772 9.97772 11.9777213.97772404010.122 46810|_ 1214414110.141192.02119 4.021196.021198.0211910.0211912.0211914.02119.424210.1613912.041394.041396.041398.0413910.041391 12.0413

10、914.04139434310.18072.06074.06076.06078.060710.060712.060714.0607444410.199182.079184.079186.079188.0791810.0791812.0791814.07918454510.216912.096914.096916.096918.0969110.0969112.0969114.09691464610.233942.113944.113946.113948.1139410.1139412.1139414.11394474710.250332.130334.130336.130338.1303310.

11、1303312.1303314.13033484810.266132.146134.146136.146138.1461310.1461312.1461314.14613494910.281372.161374.161376.161378.1613710.1613712.161371416137505010.296092.176094.176096.176098.17609 10.1760912.1760914.17609515110.310332.190334.190336.190338.1903310.19033:12.1903314.19033525210.324122.204124.2

12、04126.2M128.2041210.2041212.2041214.20412535310.337482.217484.217486.217488.2174810.2174812.2174814.21748545410.350452.230454.230456.230458.2304510.2304512.2304514.23045555510.363042.243044.243046.243048.2430410.24304 12.2430414.24304565610.375272.255274.255276.255278.2552710.2552712.2552714.2552757

13、5710.387172.267174.267176.267178.2671710.2671712.2671714.26717585810 398752.278754.278756.278758.2787510.2787512.2787514.27875595910.410032.290034.290036.290038.2900310.2900312.2900314.29003606010.421032.301034.301036.301038.3010310.3010312.3010314.30103配位滴定曲线（2）A(XB(Y)C(Y)D(Y)E(Y)F(Y)G(Y)H(Yl(Y)11

14、2.04347-1.74244-1.56634 1.44141-1.34451.26531-1.19837-1.1403822-2.08715-1.78612-1.61003-1.48509-1.38818-1.309-1.24205-1.1840633-2.13128-1.83025-1.65416-1.52922-1.43231-1.35313-1.28618-1.2281944-2.17609-1.87506-1.69897-1.57403-1.47712-1.39794-1.33099-1.27355-2.22185-1.92082-1.74473-1.619791.52288-1.4

15、437-1.376751.3187666-2.26885-1.96782-1.79172-1.66679-1.56988-1.49069-1.42375-1.3657677 2.317421 201639-1.8403-1.71536-1.61845-1.53927-1.47232-1.4143388-2.36798-2.06695-1.89086-1.76592-1.66901-1.58983-1.522884.4648999-2.42101-2.11998-1.94388-1.81895-1.722041.64285-1.57591-1.517921010-2.47712-2.17609-

16、2-1.87506-1.77815-1.69897 1.63202-1.574031111-2.53712-2.236092.06-1.93506-1.83815-1.75897-1.69202-1.634031212-2.60206-2.30103-2.12494-2-1.90309-1.82391-1.75696-1.6989713132.67342-2.37239-2.19629-2.07136-1.97445-1.89526-1.82832-1.770331414-2.75333-2.4523-2.27621-2.15127-2.05436-1.97518-1.90823-1.8502

17、41515-2.8451-2.54407-2.36798-2.24304-2.14613-2.06695-2-1.942011616-2.95424-2.65321-2.47712i-2.35218-2.25527-2.17609-2.10914-2.051151717-3.09108-2.79005-2.61396-2.48902-2.39211-2.31293-2.24598-2.187991818 3.27875-2.97772-2.80163-2.67669-2.57978-2.5006-2.43366-2.375661919-3.59106-3.29003-3.11394-2.989

18、-2.89209-2.81291-2.74597-2.6879720206.210516.065.971955.909495.861035.821445.787975.7589721218.8189718.818978.818978.818978.818978.818978.818978.8189722229.12L9.129.129.129.12 9.129.129.1223239.296099.296099.296099.296099.296099.296099.296099.2960924249.421039.421039.421039.421039.421039.421039.4210

19、39.4210325259.51794!9.517949.517949.517949.517949.517949.517949.5179426269.597129.597129.597129.597129.597129.597129.597129.5971227279 664079.664079.664079.664079.664079.664079.664079.6640728289.722069.722069.722069.722069.722069.722069.722069.7220629299 773219.773219 773219.773219.773219.773219.773

20、219.7732130309.8189719.818979.818979.818979.818979.818979.818979.8189731319.860369.860369.860369.860369.860369.860369.860369.8603632329.898159.898159.898159.898159.898159.898159.898159.8981533339.9329119.932919.932919.932919.932919.932919.932919.9329134349.96511.9.96519.96519.96519.96519.96519.96519

21、.965135359.995069.995069.995069.995069.995069.995069.995069.99506363610.0230910.0230910.0230910.0230910.0230910.0230910.0230910.02309373710.0494210.0494210.0494210.0494210.0494210.0494210.0494210.04942383810.0742410.0742410.0742410.0742410.0742410.0742410.0742410.07424393910.0977210.0977210.0977210.

22、0977210.0977210.0977210.0977210.09772404010.12110.1210.1210.1210.1210.1210.1210.12414110.1411910.1411910.1411910.1411910.1411910.14119110.1411910.14119424210.1613910.1613910.1613910.180710 1613910.1613910.1613910.1613910.16139434310.180710.180710.1991810.180710.180710.1807L10.180710.1807444410.19918

23、10.1991810.19918 10.1991810.1991810.1991810.19918454510.2169110.2169110.2169110.2169“10.2169110.2169110.2169110.21691464610.2339410.2339410.2339410.2339410.2339410.2339410.2339410.23394474710.2503310.2503310.2503310 2503310.2503310.2503310.2503310.25033484810.2661310.2661310.2661310.2661310.2661310.

24、2661310.2661310.26613494910.2813710.2813710.2813710.2813710.2813710.2813710.2813710.28137505010.2960910.2960910.2960910 2960910.2960910.2960910.2960910.29609515110.3103310.3103310.3103310.3103310.3103310.3103310.3103310.31033525210.3241210.3241210.3241210.3241210.3241210.3241210.3241210.32412535310.

25、3374810.3374810.3374810.3374810.3374810.3374810.3374810.33748545410.3504510.3504510.3504510.3504510.3504510.3504510.3504510.35045555510.3630410.3630410.3630410.3630410.3630410.3630410.3630410.36304565610.3752710.3752710.3752710.3752710.3752710.3752710.3752710.37527575710.3871710.3871710.3871710.3871

26、710.3871710.3871710.3871710.38717585810.3987510.3987510.3987510.3987510.3987510.3987510.3987510.39875595910.4100310.4100310.4100310.4100310.4100310.4100310.4100310.41003606010.4210310.4210310.4210310.4210310.4210310.4210310.4210310.42103A pqB(Y)11-0.0074522M U I330.02355440.03248550.03985660.0462977

27、0.05214880.05761990.06286III100.0681 1110.0731412120.0783913130.0838614140.0897115150.0961516160.1035217170.1124518180.124319190.1434520201.06氧化还原滴定曲线21211.3632422221.38123231.39139241.3987625251.4044826261.4091527271.413128281.416523_291.4195430301.422243 1311.4246832321.4269133331.42896_34_341.430

28、8635351.4326336361.4342837371.4358438381.4373J3_391.4386940401.4441411.4412542421.4424443431.4435844441.4446745451.4457246461.4467247471.4476948481.4486249491.4495250501.4503951511.4512352521.4520453531.4528354541.453655551.4543456561.4550657571.4557658581.4564559591.4571160601.45776酸碱滴定曲线A(X)B(V)11

29、1.04347221.08715331.13128441.17609551.22185661.26885771.31742881.36798991.4210110101.47712E11111.5371212121.6020613131.67342|14141.7533315151.845116161.9542417172.0910818182.2787519192.5910620207212111.387222222?11.677782323I11.84365242411.95861252512.04576262612.11539272712.1732828)12.221852929712.

30、26405303012.30103313112.33382323212.363183333I12.38967343412.41373353512.4357336361_ 12.45593373712.47457383812.49184393912.5079404012.52288沉淀滴定曲线A(X)B(Y)111.04347221.087151331.13128441.17609)551.221851661.26885771.31742881.367981991.4210110101.47712111111.53712(12121.6020613131.6734214141.75333|1 5

31、151.845116161.9542417172.09108|1 8182.2787519192.5910620_ 204.9A的B(Y)21217.13194)22227.4225123237.5883824247.7033325257.7904826267.86012127277.9177328287.9665829298.0087/30308.0457631318.0785532328.1079133338.1343934348.1584635358.1804636368.2006637378.219338388.2365739398.2526340408 267611维生素B n的 结

32、 构 式顺反异构顺反片呐醇重排反应机理HHOH+图21-7(2E,4Z,6E)-2,4,6-辛三烯的加热电环化反应(顺旋禁阻)图21-8(2E,4Z,6E)-2,4,6-辛三烯的光作用电环化反应3D-葡萄糖HHHCHOco、HNHICR-C-HCHOH/-cRCHO/HINNH二2HcHH-NRHcRHoHN蛋白质的二级结构一a-螺旋型计算机在化学中的应用体会今年专业限选课，我 选 择 则 了 计算机在化学中的应用这一门课，当时选择的时候是看中了计算机这一字眼，没有想到具体会学习些什么，如今这门课程已经快要结束，上了八周的课，也使自己对这门课有了进一步的了解，也渐渐喜欢上了这一门课，对这门课程

33、的学习自己也有很多的体会。总的来说学习这门课程主要学习了两大部分，Origin和 Chemoffice两大软件，这两种软件，简单地说，一种是用来作曲线，另外一种是画一些有机图案。计算机在化学中的应用这学期主要从两方面学习的，在化学体系中，主要学习了分析化学及有机化学这两类。（-）计算机在分析化学中的应用学习的内容主要有：数据处理利用一元统计的方法，对同一项目的若干次测量数据进行统计处理，计算出置信区间、标准误差、变动系数等。利用二元统计的方法，可以计算含量与滴定体积或浓度与吸光度之间的直线方程（线性回归法）。用程序型计算器也能迅速完成这些计算。曲线的绘制专家系统是数据库与人工智能结合的产物，它

34、把“知识规则”作为程序，让机器模拟专家的分析、推理过程，达到用机器代替或部分代替专家的效果。具体例子有：在分析化学中主要有四大滴定曲线的绘制，而这四大滴定曲线的绘制可以用到 origin这一作图软件。a 酸碱平衡滴定曲线，这一系统又叫酸碱平衡专家系统，内容包括知识库和检索系统，提出问题时，机器自动查出数据，找到程序，进行计算、绘图、选择判断等处理，并用专业内行的语言回答问题，例如，任 意 溶 液（包括任意种组分的混合溶液）的 pH 值计算，任意溶液用酸、碱进行滴定时操作规程的设计等。b 沉淀溶解平衡的处理在沉淀平衡的处理中同样包括了曲线的绘制以及数据的处理，应用计算机可以轻易的画出沉淀平衡的曲

35、线，同样的可以在曲线中观察 到 PC1或 是 PAg的变化情况，对分析化学中沉淀溶解平衡有更深一步的认识及理解。c 氧化还原反应曲线的绘制 在这一曲线的绘制中我们可以轻易的在图中看到曲线的变化情况，轻易地看到突越的变化，可以很容易的看到曲线因条件（浓度,条件电势）的不同而不同，可以更加明了的明白氧化还原反应中各个条件对曲线的影响。d 配位滴定曲线的绘制 在配位滴定中，金属离子的浓度、条件形成常数Pm对曲线的绘制都有影响，例如在滴 定.Z1伊 的 p Z n 中，金属离子浓度及pZn取寸曲线的影响如下图所示(cY=c.=0010 mol/L)(cY=cB=0.010 moUL)在图中可以轻易地看

36、出条件的不同，对突越的影响，在 o rig in 中可以更加直观的展现出来，可以增加我们对于知识的了解及记忆。在四大滴定曲线做完后，同时若在origin输入某一数据，可以轻易的查找,可以更加只管看出与曲线的出入。再者，在应用的过程中有了很大的方便，可以不再使用坐标纸用手工方法作图，可以直接用计算机在origin直接作图，这样既方便，又避免了因手工绘图而带来的偶然误差。再者，现阶段正在学习物理化学以及有机化学这两门课程，而这两门课程在做实验的的时候需要处理很多的数据，若是像以前那样用手工制图，手工计算，不但费时费力，而且还容易导致误差，例如作图的不准确性等等。而学习了。rigin这一软件后对我最

37、大的感触就是，可以利用所学的计算机作图知识绘制图线，处理数据了，节约了更多的时间，还加深了对计算机在化学中应用的了解。（二）计算机在有机化学中的应用，在这一章节中，学习了 chemoffice作图软件的应用，通过学习，会了简单的有机化学方程式的书写以及一些有机大分子化合物分子式的书写，以及立体构象的画法。在学习这一章节中，学习了绘制维生素B2的结构式，蛋白质结构式的绘制，以及一些反应式的绘制。通过这一章节的学习，更加熟悉了 Chemoffie中Chem-3D功能的应用，对计算机在化学中的应用有了进一步了解，而且对于有机化学的学习也有了进一步了解。总之，学习了计算机在化学中的应用，对我感触颇多，对以后的化学学习有很大的实用价值。相信在以后的化学学习中还会经常用到这一门知识。2011年4月18日徐强