Research and Application of Materials Science

Study on Multi-Scale Tensile Strength and Tensile Strain of Calcium Silicate Hydrate Layered Nanocomposites Under External Physical Field



Calcium silicate hydrate (C-S-H) is the mainly strength source of cement-based materials, but there is little basic research. In this paper, molecular dynamics method is applied to analyze the multi-scale tensile strength and tensile strain of C-S-H layered materials under the condition of external physical fields (temperature and strain rate). The results show that the tensile strength and strain of C-S-H model decrease with temperature raises. The temperature (from 1 K to 600 K) has obvious influence on the tensile strain and strength of C-S-H layered materials. In addition, at (0.00025 ps-1-0.001 ps-1), the tensile strain and strength of C-S-H layered materials are less sensitive to strain rate. The whole model is closer to a 3-dimensional deformation. However, at (0.001 ps-1-0.005 ps-1), the dynamic load effect begins to increase, and the work done by the load per unit time increased. The tensile strain and strength of C-S-H layered materials indicates intensified by the change of strain rate. The energies are randomly distributed in the system, not concentrated in a certain area.


Hydrated calcium silicate; External physical field; Multiscale; Mechanical properties; Molecular dynamics

Full Text:



Benhelal E, Shamsaei E, Rashid MI. Challenges against CO2 abatement strategies in cement industry: A review[J]. Journal of Environmental Sciences, 2021, 104: 84-101.

De Souza FB, Sagoe-Crentsil K, Duan WH. A century of research on calcium silicate hydrate (C–S–H): Leaping from structural characterization to nanoengineering[J]. Journal of the American Ceramic Society, 2022, 105(5): 3081-3099.

Hunan Provincial Department of Industry and Information Technology. Analysis of the current situation of carbon emission in cement industry and discussion on the key path of emission reduction [P], 2021, Hunan Provincial Department of Industry and Information Technology.

Allen AJ, Thomas JJ, Jennings HM. Composition and density of nanoscale calcium-silicate-hydrate in cement[J]. Nature Materials, 2007, 6(4): 311.

Tang SW, Wang Y, Geng ZC, Xu XF, Yu WZ, Hubao A, Chen JT. Structure, Fractality, mechanics and durability of calcium silicate hydrates[J]. Fractal and Fractional, 2021, 5(2): 47.

Zhang W, Ma YT, Hou DS, Zhang HZ, Dong BQ. A multiscale model for mechanical and fracture behavior of calcium-silicate-hydrate: From molecular dynamics to Peridynamics[J] . Theoretical and Applied Fracture Mechanics, 2023, 124: 103816.

Ioannidou K, Labbez, C, Masoero E. A review of coarse grained and mesoscale simulations of C-S-H[J]. Cement and Concrete Research, 2022, 159: 106857.

Liang YZ. Nanoscale insight into structural characteristics and dynamic properties of C-S-H after decalcification by reactive molecular dynamics simul ations[J]. Materials Today Communications, 2022, 33: 104684.

Fu J, Kamali-Bernard S, Bernard F, Cornen M. Comparison of mechanical properties of C-S-H and portlandite between nano-indentation experiments and a modeling approach using various simu lation techniques[J]. Composites Part B-Engineering, 2018, 151: 127-138.

Mohamed AK, Parker SC, Bowen P, Galmarini S. An atomistic building block description of C-S-H-Towards a realistic C-S-H model[J]. Cement and Concrete Research, 2018, 107: 221-235.

Mitra N, Sarkar PK, Prasad D. Intermolecular dynamics of ultraconfined interlayer water in tobermorite: influence on mechanical performance[J]. Physical Chemistry Chemical Physics, 2019, 21(21): 11416-11423.

Sarkar PK and Mitra N. Molecular level study of uni/ multi-axial deformation response of tobermorite 11 angstrom: A force field comparison study[J]. Cement and Concrete Research, 2021, 145: 106451.

Kurumisawa K, Nawa T, Owada H, Shibata M. Deteriorated hardened cement paste structure analyzed by XPS and Si-29 NMR techniques[J]. Cement and Concrete Research, 2013, 52: 190-195.

Guo XX, Xin H, Li J, Wang ZH, Li ZQ. Li Molecular dynamics study on perfect and defective graphene/calcium-silicate-hydrate composites under tensile loading[J]. Molecular Simulation, 2019, 45(18): 1481-1487.

Yang J, Zhang W, Hou DS, Zhang GZ, Ding QJ. Structure, dynamics and mechanical properties evolution of calcium silicate hydrate induced by dehydration and dihydroxylation[J]. Construction and Building Materials, 2021, 291: 123327.

Mishra RK, Mohamed AK, Geissbuhler D, Manzano H, Jamil T, Shahsavari R, Kalinichev AG, Galmarini S, Tao L, Heinz H, Pellenq R, van Duin ACT, Parker SC, Flatt RJ, Bowen P. A force field database for cementitious materials including validations, applications and opportunities[J]. Cement and Concrete Research, 2017, 102: 68-89.

Wang YZ, Zhao QG, Zhou SQ. Effect of temperature on microstructure of calcium silicate hydrate synthesized by solution method [J]. Silicate Bulletin, 2018, 9: 2817-2821.

Fan L and Yao WJ. Temperature dependence of interfacial bonding and configuration transition in graphene/ hexagonal boron nitride containing grain boundaries and functional groups[J]. International Journal of Molecular Sciences, 2022, 23: 1433



  • There are currently no refbacks.

Copyright (c) 2023 Lei FAN, Lele ZHANG

Creative Commons License
This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.