Nano- and mesoscale modeling of cement matrix

Zechuan Yu; Denvid Lau

doi:10.1186/s11671-015-0862-y

Nano- and mesoscale modeling of cement matrix

Nanoscale Res Lett. 2015 Apr 11:10:173. doi: 10.1186/s11671-015-0862-y. eCollection 2015.

Authors

Zechuan Yu¹, Denvid Lau²

Affiliations

¹ Department of Architecture and Civil Engineering, City University of Hong Kong, Hong Kong, China.
² Department of Architecture and Civil Engineering, City University of Hong Kong, Hong Kong, China ; Department of Civil and Environmental Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139 USA.

Abstract

Atomistic simulations of cementitious material can enrich our understanding of its structural and mechanical properties, whereas current computational capacities restrict the investigation length scale within 10 nm. In this context, coarse-grained simulations can translate the information from nanoscale to mesoscale, thus bridging the multi-scale investigations. Here, we develop a coarse-grained model of cement matrix using the concept of disk-like building block. The objective is to introduce a new method to construct a coarse-grained model of cement, which could contribute to the scale-bridging issue from nanoscale to mesoscale. PAC codes: 07.05.Tp, 62.25.-g, 82.70.Dd.

Keywords: Building block; Cement matrix; Coarse-grained simulation; GB potential.