Atomistic Simulation studies of the Cement Paste Components

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Atomistic Simulation studies of the Cement Paste Components Table 1.- Distances and angles of the Al 6 O -18 18 rings. The bond lengths are given in Å and the angles in degrees. The atom labels follow those of figure 6.2.1 of chapter 6.The experimental values are from reference [24] Bond distances (Å) angles (º) This work Exp This work Exp Al1 O1 1.778 1.741 O1 Al1 O2 111.68 109.97 O2 1.788 1.768 O6 Al1 O5 122.08 122.11 O5 1.783 1.766 O2 Al1 O6 106.45 105.83 O6 1.755 1.729 O2 Al1 O5 102.26 103.85 O6 Al1 O1 111.84 111.62 O5 Al1 O1 102.17 102.96 Al2 O1 1.786 1.741 O1 Al2 O2 115.66 113.58 O2 1.782 1.764 O3 Al2 O4 124.57 124.01 O3 1.757 1.748 O1 Al2 O3 108.12 108.86 O4 1.785 1.757 O1 Al2 O4 99.91 100.61 O3 Al2 O2 108.44 107.36 O4 Al2 O2 100.40 102.46 Al1 O2 Al2 152.54 - Al2 O1 Al1 139.39 - 202
Appendix 7. Structural Paremeters of Tricalcium Aluminate Table 2.- Structural parameters of the Ca coordination polyhedra. The bond lengths are given in Å and the angles, in degrees. The atom labels follow those of figure 6.2.2 of chapter 6. The experimental values are those of reference [24]. Continues in the next pages Bonds distances (Å) angles (º) This work Exp This work Exp Ca1 O6 2.391 2.338 O6 Ca2 O6 103.21 102.23 O6 Ca2 O6 76.78 77.77 Ca2 O6 2.468 2.391 O5 Ca2 O5 103.81 99.01 O5 Ca2 O5 76.23 80.99 Ca3 O3 2.322 2.351 O3 Ca2 O3 104.298 103.42 O4 2.394 2.357 O3 Ca2 O4 92.35 93.60 O3 Ca2 O4 161.95 162.50 O4 Ca2 O4 84.24 86.49 O3 Ca2 O4 77.21 76.05 Ca4 O1 2.511 2.525 O1 Ca4 O1 114.38 118.23 O4 2.455 2.543 O1 Ca4 O4 90.94 84.92 O5 3.324 3.012 O1 Ca4 O4 66.78 64.27 O1 Ca4 O4 148.36 142.59 O1 Ca4 O5 54.57 58.48 O1 Ca4 O5 64.87 69.36 O1 Ca4 O5 118.09 126.02 O4 Ca4 O4 81.68 79.43 O4 Ca4 O5 91.66 90.81 O4 Ca4 O5 155.51 154.17 O4 Ca4 O5 120.84 122.53 O5 Ca4 O5 71.51 74.27 203
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ACTA DE GRADO DE DOCTOR ACTA DE DEF
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Acknowledgements Probably, the ackn
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Atomistic Simulation studies of the Cement Paste Components

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