Mechanical improvement of boron nitride nanosheet-reinforced cement paste by multiscale modeling

Jialin Liu; Weihe Liu; Cheuk Lun Chow; Denvid Lau

doi:10.1016/j.patter.2023.100724

Mechanical improvement of boron nitride nanosheet-reinforced cement paste by multiscale modeling

Patterns (N Y). 2023 Apr 7;4(5):100724. doi: 10.1016/j.patter.2023.100724. eCollection 2023 May 12.

Authors

Jialin Liu¹, Weihe Liu², Cheuk Lun Chow¹, Denvid Lau¹

Affiliations

¹ Department of Architecture and Civil Engineering, City University of Hong Kong, Hong Kong, China.
² Department of Civil and Environmental Engineering, The Hong Kong Polytechnic University, Hong Kong, China.

Abstract

Representative volume (RVE) models are constructed to mimic the microstructural characteristics of boron nitride nanosheet (BNNS)-reinforced cement paste. The interfacial properties between BNNSs and cement paste are described by the cohesive zone model (CZM) developed by molecular dynamics (MD) simulations. Based on the RVE models and the MD-based CZM, the mechanical properties of the macroscale cement paste are obtained by finite element analysis (FEA). To validate the accuracy of the MD-based CZM, the tensile strength and compressive strength of BNNS-reinforced cement paste from the FEA are compared with those from measurements. The FEA shows that the compressive strength of BNNS-reinforced cement paste is close to that of the measurements. The discrepancy of the tensile strength of BNNS-reinforced cement paste between the FEA and the measurements is distributed to the load transfer at the BNNS-tobermorite interface through the inclined BNNSs.

Keywords: boron nitride nanosheets; cementitious composite; cohesive zone model; molecular dynamics simulation; multiscale modeling.