A Toy Model of Chemical Reaction Networks - TBI - UniversitÃ¤t Wien

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58 CHAPTER 7. CONCLUSION AND OUTLOOK dendrimers and other polymers [80]. In summary, the Toy Model is now able to generate artificial chemistries and chemical reaction networks with few given parameters. The implementation is straightforward and intuitive, especially for the reaction simulation and the energy calculation. The latter is simple but more sophisticated than a biased knowledge-based calculation. The resulting networks can be used for exploring generic properties and their study may be extended to related areas.
Appendix A Parameters The energy calculation in the Toy Model is parametrized in terms of ionization energies I j and overlap integrals S ij of the usual Slater-type hybrid orbitals. The parameters S ij needed for the energy calculation (see ch. 3) have been obtained from the tables in [81], using the formulae for the overlap of hybridized orbitals therein. The bond lengths in tab. A.1, needed for this calculation were obtained from the atom radii in [57, vol. III, sect. 3.1.1] and further refined by comparison with [2]. Tab. A.2 lists the values of S ij that apply to σ overlaps of hybridized orbitals that are oriented toward each other along a bond (upper left scheme in Fig. 3.4) and to π overlaps between p orbitals. The overlap integrals S ij depend only on the type and orientation of the involved orbitals. In the current implementation, the overlap parameters are arranged in a matrix S whose elements are lists of length 3. The rows and columns of the Table A.1: Bond lengths depending on hybridization of bonding atoms. + indicates guessed values. H C N O s sp 3 sp 2 sp sp 3 sp 2 sp sp 3 sp 2 H s 0.74 1.01 1.07 1.056 1.01 1.02 +1.01 0.96 0.97 C sp 3 1.54 1.52 1.46 1.47 +1.45 +1.43 1.43 +1.37 C sp 2 1.34 1.32 +1.33 1.29 +1.26 +1.29 1.23 C sp 1.21 +1.22 +1.19 1.15 +1.18 +1.12 N sp 3 1.40 +1.32 1.25 1.30 +1.26 N sp 2 1.24 +1.17 +1.22 1.18 N sp 1.10 +1.15 +1.11 59
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A Toy Model of Chemical Reaction Ne
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i Dank an alle, die zum Gelingen di
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v Zusammenfassung Chemische Reaktio
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viii CONTENTS B GRW 61 C Organic re
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2 CHAPTER 1. INTRODUCTION ▽ △
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4 CHAPTER 1. INTRODUCTION ¡ ¡ ¡
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6 CHAPTER 1. INTRODUCTION and symme
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Page 27 and 28: 3.2. FURTHER APPROXIMATIONS 17 K. F
Page 29 and 30: 3.2. FURTHER APPROXIMATIONS 19 Figu
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Page 37 and 38: 3.4. WAVE FUNCTION ANALYSIS 27 Derw
Page 39 and 40: Table 3.6: Overlap matrix for prope
Page 41 and 42: 3.5. PERFORMANCE 31 3.5 Performance
Page 43 and 44: 3.6. FRONTIER MOLECULAR ORBITAL THE
Page 45 and 46: Chapter 4 Chemical reactions A mole
Page 47 and 48: 4.1. GRAPH REWRITING 37 Graphical t
Page 49 and 50: 4.1. GRAPH REWRITING 39 C C C C C C
Page 51 and 52: 4.2. GRAPH REWRITE ENGINE 41 O O O
Page 53 and 54: Chapter 5 Reaction networks 5.1 Net
Page 55 and 56: 5.3. NETWORK PROPERTIES 45 O 3 NO 3
Page 57 and 58: 5.3. NETWORK PROPERTIES 47 (see ch.
Page 59 and 60: Chapter 6 Computational results Whe
Page 61 and 62: O O O O O O O O O O O O O O O O O O
Page 63 and 64: 6.3. GRAPH-THEORETIC PROPERTIES 53
Page 65 and 66: Chapter 7 Conclusion and Outlook Th
Page 67: Using the rules of mass action kine
Page 71 and 72: Appendix B GRW GRW is implemented i
Page 73 and 74: Appendix C Organic reactions Fromht
Page 75 and 76: Bibliography [1] R. Albert and A.-L
Page 77 and 78: BIBLIOGRAPHY 67 [25] O. Diels and K
Page 79 and 80: BIBLIOGRAPHY 69 [50] J. Gasteiger a
Page 81 and 82: BIBLIOGRAPHY 71 [76] W. Langenbeck.
Page 83 and 84: BIBLIOGRAPHY 73 [102] S. Schuster,
Page 85: BIBLIOGRAPHY 75 [126] R. Woodward a
Page 89 and 90: The Wooing of Archibald Modern tren
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