Tarighat, Amir, Tavakoli, Davoud. (1398). Estimation of the Elastic Properties of Important Calcium Silicate Hydrates in Nano Scale - a Molecular Dynamics Approach. هنرهای کاربردی, 7(4), 18-36. doi: 10.22075/jrce.2018.14821.1273
Amir Tarighat; Davoud Tavakoli. "Estimation of the Elastic Properties of Important Calcium Silicate Hydrates in Nano Scale - a Molecular Dynamics Approach". هنرهای کاربردی, 7, 4, 1398, 18-36. doi: 10.22075/jrce.2018.14821.1273
Tarighat, Amir, Tavakoli, Davoud. (1398). 'Estimation of the Elastic Properties of Important Calcium Silicate Hydrates in Nano Scale - a Molecular Dynamics Approach', هنرهای کاربردی, 7(4), pp. 18-36. doi: 10.22075/jrce.2018.14821.1273
Tarighat, Amir, Tavakoli, Davoud. Estimation of the Elastic Properties of Important Calcium Silicate Hydrates in Nano Scale - a Molecular Dynamics Approach. هنرهای کاربردی, 1398; 7(4): 18-36. doi: 10.22075/jrce.2018.14821.1273

Estimation of the Elastic Properties of Important Calcium Silicate Hydrates in Nano Scale - a Molecular Dynamics Approach

Journal of Rehabilitation in Civil Engineering
مقاله 2، دوره 7، شماره 4 - شماره پیاپی 16، زمستان 2019، صفحه 18-36    اصل مقاله (1.2 M)
نوع مقاله: Regular Paper
شناسه دیجیتال (DOI): 10.22075/jrce.2018.14821.1273
نویسندگان
Amir Tarighat1؛ Davoud Tavakoli* 2
1Department of Civil Engineering, Shahid Rajaee Teacher Training University, Tehran, Iran
2Department of Civil Engineering, Shahrekord University, Shahrekord, Iran
چکیده
Approximately, 50 to 70 percent of hydration products in hydrated cement paste are polymorphisms of C-S-H gel. It is highly influential in the final properties of hardened cement paste. Distinguishing C-S-H nano-structure significantly leads to determine its macro scale ensemble properties. In this paper, a nono-scale modeling is employed. In order to carry it out, the major C-S-H compounds, with a vast range ratios of Ca/Si from 0.5 to 3 were selected and applied in different simulations. These materials included tobermorite 9Å, tobermorite 11Å, tobermorite 14Å, clinotobermorite, jennite, afwillite, okenite, jaffeite, foshagite, and wollastonite. Furthermore, the molecular dynamics method was employed to evaluate some consequential mechanical properties such as bulk modulus, shear modulus, Young's modulus and poisson ratio. Five different force fields (COMPASS, COMPASS II, ClayFF, INTERFACE and Universal) were applied and compared with each other to be able to measure the mechanical properties of these compounds. Lastly, the properties of two types of C-S-H with high and low density were computed using Mori-Tanaka method. The main aim of this paper is to distinguish the most similar natural C-S-H material to C-S-H from cement hydration and finding appropriate force filed.
کلیدواژه‌ها
Calcium Silicate Hydrates؛ Mechanical Properties؛ Molecular Dynamics Simulation؛ Nano-Scale
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