MOLECULAR DYNAMICS SIMULATION OF ELASTIC PROPERTIES OF TOBERMORITE FAMILY

Author(s): Shahin Hajilar and Behrouz Shafei
Book Title: RILEM International Symposium on Concrete Modelling - CONMOD 2014
Editor: Kefei Li, Peiyu Yan and Rongwei Yang
ISBN: 978-2-35158-139-1
e-ISBN: 978-2-35158-140-7
Publisher: RILEM Publications SARL
Publication year: 2015
Pages: 94-101
Total Pages: 8
Language: English

Abstract: Calcium silicate hydrate (C-S-H) gel, which is a multiphase amorphous material, can be considered as one of the main constituents of cementitious materials. Tobermorite 9, 11, and 14 Å are known as the basic structures of the ordered C-S-H. To calculate the elastic properties of the tobermorite crystalline structures, molecular dynamics simulations are conducted in this study. Appropriate approximate methods are employed to estimate the main elastic properties of the tobermorite family based on the estimated elastic constants. The accuracy of estimates is verified by comparing them with the available experimental and simulation results. An effort is also made to examine the effects of the size of the simulation cell as well as the force field of choice on the predicted values. An in-depth understanding of the nanostructure and mechanical characteristics of the crystals under consideration is expected to lead to nano-engineered concrete materials with an enhanced durability and structural performance.

Online publication: 2015
Publication Type: full_text
Public price (Euros): 0.00