International Journal of Advanced Computer Science, Vol. 3, No. 5, Pp. 259-266, May, 2013.

Development and Practice of CG Teaching Material in Tablet Computer based on Quantumchemical Calculation - Reaction of I + H2 HI + H Akira Ikuo & Haruo Ogawa
Manuscript
Received: 13,Feb., 2013 Revised: 28,Feb., 2013 Accepted: 11,Apr., 2013 Published: 15,Apr., 2013

Keywords
CG, teaching material, Visualization, Chemical reaction, Tablet computer,

Abstract We developed a computer graphics teaching material (QT movie) in a tablet computer (iPad), which shows rearrangement of a diatomic molecule and an atom by collision. The teaching material provides information concerning changes of potential energy and realistic image of intermediate in I + H2 HI + H, which leads to better understanding of reaction profile. Practice of the teaching material to the university student was conducted and surveys revealed that the teaching material on the tablet computer was effective to provide images of Energy change, Structure change, and Migration of Electron during the reaction.

equilibrium in Chemistry II of Japanese high school [for example, 4d], but the reaction path and the change of potential energy (PE) during reaction are explained by ambiguous expression based on old model [5]. Mechanism of the reaction has been reported that HI formation progressed as following elementary reactions [6]. I2 2I I + H2 HI + H H + I HI (Equ. 1) (Equ. 2) (Equ. 3)

1. Introduction
Chemistry is the subject that has been studied through the experiment. Understanding the observed phenomena, chemists use to imagine and explain observations in terms of molecules. Observed phenomena and molecular-level models are then represented in terms of mathematics and chemical equation. These three thinking levels of observable level, symbolic level, and molecular level, respectively was mentioned [1]. Visualization is great help for students to have images of phenomena, chemical concepts, and molecular world. It is our aim to produce computer graphics (CG) teaching material, which provides realizable images of the nature of chemical reaction. The CG teaching material of esterification of acetic acid and ethyl alcohol based on quantum chemical calculations has been reported [2]. The teaching material could demonstrate the reaction profile and structural change of the molecules with ball-andstick model on screen. The reaction of simple molecule such as hydrogen halide and related compounds plays a fundamental role in the development of chemical kinetics and theoretical chemistry [3a-c]. The reaction of I + H2 HI + H is often used for explanation of reaction rate and chemical
This work was supported by JSPS Grant-in-Aid for Scientific Research(C) (22500803). Akira Ikuo Tokyo Gakugei University (ikuo @u- gakugei.ac.jp), Haruo Ogawa Tokyo Gakugei University (ogawa h@u- gakugei.ac.jp)
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Generally, reaction profile is used to represent relationship between PE and reaction coordinate. The profile is often used in high school chemistry textbooks [4a-e]. It is sometimes difficult for student to realize the meaning of reaction coordinate in the profile because of the representation by a diagram of PE surface in two-dimensions (PE-2D) except the rare case of rough sketch of analogues in three-dimensions (PE-3D) in physical chemistry textbook of university [7a, b]. Visualization of PE surface in 3D could clearly provide images of reaction coordinate from the standpoint of subject on energy. We developed the CG teaching material in tablet computer, which shows rearrangement of an atom and diatomic molecule by the collision. The teaching material provides information concerning changes of PE and realistic image of intermediate in Equ. 2. CGs of synchronization with successive changes of the structure of intermediate and distribution of electrical character can provide clear images of the reaction.

2. Procedure
A. Production of CG teaching material An attack of iodine atom (I) to hydrogen molecule (H2) proceeds as shown in (Scheme 1). Bond angle of an intermediate, I-H-H, was set to 180 and inter-atomic distances of I-H (RIH) and H-H (RHH) were changed. PE and structures of intermediates of I-H-H on the way of the reaction were calculated by MOPAC with PM3 Hamiltonians [8a-c] as described previously [9]. CG movie file was produced by the Flash CS4 software (Adobe, Inc.). The movie file was converted to the Quick Time movie by

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the Quick Time PRO (ver. 7.66, Apple, Inc.) and was saved to tablet computer, iPad (16GB, IOS4.3.3, Apple, Inc.), by using the iTunes (ver. 10.22, Apple, Inc.).

(Appendix 2). Some students were still watching the movie even when they were answering the questionnaire.

I + H2

HI + H

I b

RIH

RHH

Scheme 1 Reaction of a) I + H2 and b) image of inter-atomic distance

B. Practice of teaching material Teaching material was practiced on two classes, the first year students of teacher training course for elementary school and the second year students of natural environmental science course, of Chemistry laboratory in the spring semester of 2011 at Tokyo Gakugei University. Total number of students were 49. All practice was carried out by one instructor and one teaching assistant. Teaching material used for the trial was the CG movie shown by the tablet computer. Procedure of the practice is described as follows. Preliminary survey (Appendix 1), which consisted 7 questions about image of chemical reaction, and information about students, were conducted. Then, technical terms such as PE, reaction profile and Electrostatic potential on electron density (EPED) were explained by instructor with projection of the screen-shot of the CG movie. After the explanation, 9 tablet computers were distributed to students and asked them to watch CG movie. Students started to touch it and watched the movie over and over enthusiastically. One tablet computer was shared by two to four students depends on size of class (Fig. 1). Time duration for usage of the tablet computer was about three minutes for each student. During this time period students were quiet which suggests that they were concentrated on the subject. After about 10 minutes, students were asked to start answer the posteriori survey printed in the backside of the questionnaire sheet, which consist the same question about image of chemical reaction and about tablet computer

Fig. 1 Practice of teaching material

3. Results and Discussion

A. CG teaching material 1) CG to show energy change: The CG teaching material in tablet computer is shown in the Fig. 2. Upper right part of the CG shows PE change in 3-D and lower right in 2-D. In this way student can compare two types of presentation easily. PE in 2-D is shown with figure legend of colour boundaries of PE. Inter-atomic distance of I-H (RIH) is drawn as a horizontal axis and that of H-H (RHH) is as a vertical axis. In 2-D presentation, student can easily see relationship between changes in inter-atomic distances of I-H, H-H, and PE in colour. Upper part of the CG clearly shows these changes of PEs with display on PE surface in 3-D, which offers a bird-eye view of the reaction path. Two Valleys of lower energies and hilltop on the transition state at the saddle point can be recognized boldly. The most probable pathway of the reaction from the reactants of I and H2 to the product of HI via the transition state at saddle point can be readily traced. Right side CGs is able to provide images of energy change and reaction path.

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Electron. From the posteriori survey, number of correct answers in question about Energy increased 28% compared with the preliminary survey. Students described their comments in the free description section of the questionnaire (Appendix 3), such as,With image, it was easier for me to understand the way of reaction and changes of energy. and I could see that reaction mechanism and energy change is closely related. One student described Because it was not just picture but was three-dimensional CG, I did not get tired to see it. These comments suggest that many students were able to obtain the concept of energy change in chemical reaction from the CG teaching material. For questions about Chemical Structure, Migration of Electron, and Chemical bond, 11%, 12%, and 6%. were increased in the correct answer respectively. When the CG teaching material was shown by the projector in the fall semester of 2010, correct answer for Energy and Chemical Structure increased in 15.2% and 5.3% respectively while for those Migration of Electron and Chemical Bond did not show increase in the correct answer. It can be concluded that the tablet computer is more effective tool to provide image than that of PC with the projector. Indeed, some students described their comments such as, It was good because I could see the picture close. and It was easer to see than that with the projector. These comments suggested that students were able to see detail of the CG movie because they had individual display on their hands. Other students commented, An image was beautiful and it was easy to touch. It was good because I could stop and play the movie as I like. and this teaching material gives me three-dimensional image with my manipulation. These comments suggested that the hands on feature helped student to obtain images of chemical reaction. Other students described Because graph of 3D is not got used to seeing, it is hard for me to see. and Figures of the teaching material move at the same time, and where to be seen is not understood. (Number of comments: 2). Some students had difficulty understanding information from the CG movie by just watching it. It was pointed out that instructor need to take greater care to encourage students to focus on the intended key features on CG [1]. It might be helpful for them to have some guidance from the instructor. The CG teaching material on the tablet computer is very effective to provide image of Energy change and also effective to provide image of Structure change and Migration of Electron during chemical reaction. 1) Tablet computer: From the result of question 3.1, Is the tablet easier to touch than the desktop computer? 79.6% of students felt the tablet computer was easier than that of the desktop computer (Fig. 3), and 81.6% of students touched the tablet more than 6 times within few minutes which was result of question 3.2 How many times did you touch it? From the answer of question 3.3, Were you able to see CG smoothly as you wanted? 79.6% felt smooth operation of CG movie (Fig. 4). These results indicate that the tablet computer (iPad) is suitable to show the CG teaching material (QT movie) and easy to use for university students than the desktop computer.

Increase in the correct answer* / %

30 25 20 15 10 5 0 Energy Chemical Structure Migration of electron Chemical bond

Fig. 3 Effect of the CG movie shown by tablet computer *Questions were integrated as follows: Energy: question 1, 3, and 6; Chemical Structure: question 2 and 5; Migration of Electron: question 7; Chemical Bond: question 4. Number of samples: 49

45 40 35

Answer* / %

30 25 20 15 10 5 0 Strongly agree Fairly agree None of the above Think otherwise Strongly disagree

Fig. 4 I s the tablet easier to touch than the desktop computer? in the question 3.1 *Number of samples: 49

45 40 35 30

Answer* / %

25 20 15 10 5 0 Strongly agree Fairly agree None of the above Think otherwise Strongly disagree

Fig. 5 Were you able to see CG smoothly as you wanted? in the question 3.3 *Number of samples: 49

From the question 3.4, Is the CG in the tablet felt closer to you than the one projected on screen? 81.6% felt closer, and students answered the question 3.5, Did you feel more involved in the subject when you touched CG in the tablet than just watching at one projected on screen? that 69.4% felt more involvement. These results suggest that the tablet computer may create positive attitude among the students toward the teaching material. From the result of question 3.6, Do you think it is possible to use the tablet during experiment? 53.1% think possible to use tablet during experiment. Fig. 5shows result of question 3.7,What kind of information do you want in
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the tablet during experiment? 54.1% wanted information about reaction such as mechanism, structure change, and energy change in addition to experimental procedures. Students want to have not only procedure of the experiment but also information about reaction they are conducting. From the question 3.8,What kind of information will be useful to understand the reaction during experiment? 74.5% wanted to have reaction mechanism, structure change, and energy change. From the result of question 3.9, Would you prefer to use the tablet than the desktop during experiment? 81.6% prefer to use tablet during experiment. One student commented in the free description It would be convenient to use tablet PC instead of paper. These results suggested that the teaching material in the tablet computer could be used in laboratory class.
35 30 25

[2]

[3]

[4]

Answer* / %

20 15 10 5 0 Procedure Specific Property of Reac on Structural example of chemical mechanism change of experiment reactants Energy change

[5] [6]

[7]

[8]

Fig. 6 What kind of information do you want in the tablet during experiment? Please select two items among those described following. in the question 3.7 [Procedure, Specific example of experiment, Property of chemical, Reaction mechanism, Structural change of reactants, Energy change] *Number of samples: 49

3. Conclusion
The CG teaching material (QT movie) demonstrates the changes of PE, skeletal structure, and electrostatic potential of the intermediate on the reaction profile in all stages simultaneously. It also has manual control feature. Form the survey, the CG teaching material on the tablet computer (iPad) may creates positive attitude among the students toward the subject and it was effective to provide images of Energy change, Structure change, and Migration of Electron during chemical reaction. Results of surveys suggested that the teaching material in the tablet computer could be used in laboratory class. The teaching material could be used in the high school, of course in the university, as a supplement to the figure of reaction profile often found in the subject of "structure and the chemical equilibrium of the material" in the high school chemistry textbook [4a-e] edited accordingly the Japanese course of study [12] and also in the university textbook [7a,b].

[9]

[10]

[11] [12]

A. Ikuo, Y. Ikarashi, T. Shishido, & H. Ogawa, USER-FRIENDLYCG VISUALIZATION WITH ANIMATION OF CHEMICAL REACTION: ESTERIFICATION OF ACETIC ACID AND ETHYL ALCOHOL AND SURVEY OF TEXTBOOKS OF HIGH SCHOOL CHEMISTRY, (2006) J. Science Education in Japan, vol. 30, no. 4, pp. 210-215. a: T.C. Allison, S.L. Mielke, D.W. Schwenke, G.C. Lynch, M.S. Gordon, & D.G. Truhlar, Dynamics of Cl + H2 <=> HCl + H on a new potential energy surface: the photosynthesis of hydrogen chloride revisited 100 years after MaxBodenstein, (1995) Chem. Phys., vol. 61, pp. 111-124; b: H. Eyring & M.Z. Polanyi, (1913) Phys. Chem., vol. B12, p. 279; c: J.H. Sullivan, Rates of Reaction of Hydrogen with Iodine. II, (1962) J. Chem. Phys., Vol. 38, no. 7, pp. 1925-1932. a: Chemistry II (in Japanese) Daiichigakusyusya, 2004; b: Chemistry II (in Japanese) Jikkyosyuppan, 2004; c: Chemistry II (in Japanese) Keirinkan, 2003; d: Chemistry II (in Japanese) Sanseido, 2004; e: Chemistry II (in Japanese) Tokyosyoseki, 2004. M. Bodenstein, (1893) Ber., vol. 26, p. 2603. Sullivan, J. H., (1967). Mechanism of the "Bimolecular" Hydrogen-Iodine Reaction, J. Chem. Phys., vol. 46, no. 1, pp. 73-78. a: P. Atkins & Y. Paula, ATKINS Physical Chemistry 7th. Ed., OXFORD UNIVERSITY PRESS, 2002, pp. 966-969; b: W.J. Moor, PHYSICAL CHEMISTRY, 4th. Ed. (in Japanese), Tokyo Kagakudojin, 1982, pp. 382-387. a: J.J.P. Stewart, Optimization of parameters for semi empirical methods I. Method, (1989) J Comp. Chem., vol. 10, pp. 209220; b: J.J.P. Stewart, Optimization of parameters for semi empirical methods II. Applications, (1989) J. Comp. Chem., vol. 10, pp. 221264; c: J.J.P. Stewart, Optimization of parameters for semi empirical methods. III Extension of PM3 to Be, Mg, Zn, Ga, Ge, As, Se, Cd, In, Sn, Sb, Te, Hg, Tl, Pb, and Bi, (1991) J. Comp. Chem., vol. 12, pp. 320341. A. Ikuo, H. Nagashima, Y. Yoshinaga, & H. Ogawa, Calculation of potential energy in the reaction of I + H2 HI + H , and its visualization, (2009) Chemical Education J. (CEJ), Registration #13-2. S.D. Kahn, C.F. Pau, L.E. Overman, & W.J. Hehre, Modeling chemical reactivity. 1. Regioselectivity of Diels-Alder cycloadditions of electron-rich dienes with electron-deficient dienophiles, (1986) J. Am. Chem. Soc., vol. 108, pp. 7381-7396. K. Fukui, (1970) J. Phys. Chem., vol. 74, pp. 4161-4163. Japanese course of study (high school) MEXT, 1999.

References
[1] R. Tasker, R. Dalton, (2006) Chem. Educ. Res. Prac., vol. 7, no. 2, pp. 141-159.

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Appendix 1. Questionnaire form for practice of teaching material

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Appendix 2. Questionnaire form for practice of teaching material

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Appendix 3. Comments from students

Comment Number of comments

I think that chemical reaction in the CG movie is very comprehensible. I was astonished to see beautiful image. I felt I understand deeper because I could play the movie as I like. It was easy to see and changes during reaction can be seen from various standpoint. Because it was not just picture but was three-dimensional CG, I did not get tired to see it. It could help imagine the reaction. I use to have hard time to get images of orbital and its change in quantum chemistry, but now, I am able to see concrete image from the CG. With image, it was easier for me to understand the way of reaction and changes of energy. It is hard to imagine the structure of chemical from the blackboard because the real structure is three-dimensional, but this teaching material gives me three-dimensional image with my manipulation. I think that reaction mechanism is easily understood with realistic image of molecular change than just an equation. I could see that reaction mechanism and energy change is closely related. An image was beautiful and it was easy to touch. It was easer to see than that with the projector. It was good because I could see the picture close. It was much easier to touch and handle the tablet PC than the desktop PC, but touching small place was difficult. It was good because I could stop and play the movie as I like. It was easier to use the tablet PC than the desktop PC and it could be used for more application. It would be convenient to use tablet PC instead of paper. It felt very close to me and I want to use it for my class. It seems expensive and needs care for handle. It was very easy to handle and felt very close to me. I could handle it by just intuition so anyone can use it. I was able to use it without any problem because I have iPod touch but other may need some time to use to it. I do not understand an English mark easily. Figures of the teaching material move at the same time, and where to be seen is not understood. I felt that explanation by language is necessary. I saw only one example so I do not know it could be applied to other reaction. Because graph of 3D is not got used to seeing, it is hard for me to see. I would like to have more colorful image. It would be good idea to have experimental procedure. I want to see other reaction and may be with BGM.

2 1 1 1 1 1 1 1

1 1 1 1 1 1 1 1 1 1 1 1 5 3 1 1 1 1 1 1

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