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研究生：	吳依璇 Wu, Yi-Xuan
論文名稱：	水化矽酸鈣斷裂行為之分子動力學研究 Fracture behavior of calcium-silicate-hydrate via molecular dynamics simulation
指導教授：	王雲哲 Wang, Yun-Che
學位類別：	碩士 Master
系所名稱：	工學院 - 土木工程學系 Department of Civil Engineering
論文出版年：	2018
畢業學年度：	106
語文別：	英文
論文頁數：	112
中文關鍵詞：	分子動力學、水化矽酸鈣、凝膠孔洞、氫氧化鈣、抗拉、裂紋擴張、阻尼
外文關鍵詞：	molecular dynamics simulation, calcium silicate hydrate, gel pore, calcium hydroxide, tension, crack propagation, damping
相關次數：	點閱：110 下載：0
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本論文透過分子動力學模擬，研究奈米尺度下的水化矽酸鈣(C-S-H)，並將C-S-H模型導入凝膠孔洞與氫氧化鈣(Ca(OH)2或CH)，探討C-S-H、有凝膠孔洞的C-S-H及氫氧化鈣水化矽酸鈣複合物的斷裂行為，其中包含抗拉和裂紋擴張問題，並討論材料的阻尼性質。起始之C-S-H原子模型之化學式為(CaO)1.6(SiO2)(H2O)1.633，密度約為2.38 g/cm3，且具有層狀結構，由化學式可知鈣矽比為1.6，水矽比為1.633。在分子動力學模擬中，C-S-H模型之分子力場為CSH-FF，氫氧化鈣模型之分子力場為CLAYFF，而Ca(OH)2與C-S-H間之分子力場是以CLAYFF為主，分子力場包含非鍵結與鍵結之交互作用力，非鍵項為短程蘭納-瓊斯勢勢能和長程庫倫靜電勢能，鍵結項為鍵拉伸勢能和鍵角彎曲勢能。在模型建構上，使用X射線繞射與選區電子繞射來分析及探討結構。C-S-H中孔洞的直徑為約13 Å是臨界孔徑，小於臨界孔徑C-S-H會自行癒合。應用拉伸模擬，由不同的原子方向得抗拉強度約4 ∼ 7 GPa。C-S-H裂紋擴張模擬中分成兩種，一種是層間斷裂，另一種是層內斷裂，層間斷裂強度大約3 ∼ 3.5 GPa，層內斷裂強度大概在3.2 ∼ 4 GPa，強度的變化取決於空隙的大小。給予C-S-H反覆載重，其動態模數約在32 ∼ 56 GPa，取決於原子的方向，而tanδ的趨勢為，隨著孔徑越大，tanδ的值隨著下降，另外、亦發現有氫氧化鈣的C-S-H比有孔洞的C-S-H具有較低的tanδ值。

The fracture behavior of calcium silicate hydrate (C-S-H) is studied via the molecular dynamics (MD) simulations. The chemical composition of the studied C-S-H is (CaO)1.6(SiO2)(H2O)1.633 and its density 2.38 g/cm3. Voids and calcium hydroxide, Ca(OH)2 or CH, inclusions are considered in our atomistic models for understanding their effects on fracture behavior and damping properties. The microstructure of the C-S-H consists of silicate tetrahedron layers. Its calcium-to-silicon and water-to-silicon ratio are 1.6 and 1.633, respectively. The interatomic force fields used in this study is a hybrid of for CSH-FF and CLAY-FF force field, where the latter is for calcium hydroxide (Portlandite) and its interactions with C-S-H. The force fields include bonding (stretching and bond angle) and non-bonding (short-range Lennard-Jones and long-range Coulomb electrostatics) types of potential energies. By x-ray diffraction (XRD) and selected area electron-beam diffraction, the atomic structures of the MD models are determined and consistent with literature data. The critical void size that can exist in C-S-H is found to be 13 Å by simulation; smaller would trigger self healing. From tension simulations, it is found the tensile strength is about 4 ∼ 7 GPa, depending on atomic orientation. From fracture simulations, the strength for interlayer fracture is about 3 ∼ 3.5 GPa, and that for intralayer fracture is about 3.2 ∼ 4 GPa. The variations in strength depend on the size of void. Under cycling loading, dynamic modulus is about 32 ∼ 56 GPa, depending on atomic orientation. The linear viscoelastic damping, tanδ, decreases with the size of void. Furthermore, the damping of CH/C-S-H composites is smaller than that of void/C-S-H composites.

CHINESE ABSTRACT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . i
ABSTRACT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . ii
ACKNOWLEDGMENTS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . iii
LIST OF TABLES . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . vi
LIST OF FIGURES . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . vii
NOMENCLATURE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . xiii
Introduction . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1
1 Goals and motivation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1
2 Literature review . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 3
2.1 C-S-H structure . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 3
2.2 XRD data of C-S-H . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4
2.3 Pore structure in cement . . . . . . . . . . . . . . . . . . . . . . . . . 6
2.4 Portlandite, Calcium hydroxide Ca(OH)2 . . . . . . . . . . . . . . . . 8
2.5 Silicate polymers . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 10
3 Outline of this thesis . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 12
Theoretical foundations . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 13
1 X-ray diffraction . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 13
2 Selected area electron diffraction, SAED . . . . . . . . . . . . . . . . . . . . . 14
3 Loss tangent . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15
4 Energy minimization . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16
Molecular dynamics (MD) simulation method . . . . . . . . . . . . . . . . . . . 17
1 Interatomic potential . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18
2 Construction of atomistic models . . . . . . . . . . . . . . . . . . . . . . . . . 23
2.1 C-S-H model . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 23
2.2 Portlandite model . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 24
3 Statistical ensembles . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 24
4 Boundary conditions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 26
Results and discussion . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 27
1 Structural analysis . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 27
1.1 X-ray diffraction results . . . . . . . . . . . . . . . . . . . . . . . . . 27
1.2 Selected area electron diffraction results . . . . . . . . . . . . . . . . . 31
2 Mechanical properties of C-S-H with gel pore and Portlandite . . . . . . . . . 34
2.1 Gel pore in C-S-H . . . . . . . . . . . . . . . . . . . . . . . . . . . . 34
2.2 Portlandite particles in C-S-H . . . . . . . . . . . . . . . . . . . . . . 42
2.3 Uniaxial tension simulation . . . . . . . . . . . . . . . . . . . . . . . 44
2.4 Crack simulation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 56
2.4.1 Interlayer fracture . . . . . . . . . . . . . . . . . . . . . . . 60
2.4.2 Intralayer fracture . . . . . . . . . . . . . . . . . . . . . . . 67
2.5 Oscillatory loading . . . . . . . . . . . . . . . . . . . . . . . . . . . . 74
Conclusions and future work . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 81
1 Conclusions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 81
2 Future work . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 83
LIST OF REFERENCES . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 84
APPENDICES
Appendix A: List of all simulation cases . . . . . . . . . . . . . . . . . . . . . . . 88
Appendix B: Presentation slides . . . . . . . . . . . . . . . . . . . . . . . . . . . 91
Index . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 112
                                    

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校內：2023-07-01公開
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