Work

Construction of a Molecular Dynamics Model of N-A-S-H Geopolymer Based on XRD Analysis

Year: 2024

Type: article

Abstract: A geopolymer is a low-carbon cementitious material, and its condensation process is akin to the formation of inorganic polymers. The crystal phase of synthesized geopolymers was identified using XRD; the scattering peaks of amorphous phases were analyzed, and the zeolite minerals akin to different n(Si)/n(Al) geopolymers were determined. Based on this, a model structure of N-A-S-H geopolymers was established. The molecular dynamics structure of the model was simulated, and the density, energy, and bulk modulus of the model were calculated using three different force fields. According to the calculation results, the most suitable force field for N-A-S-H calculation is COMPASS III. In this study, all calculations were performed using MaterialsStudio 7.0. The research process introduces a new modeling method for geopolymers, similar to building C-S-H based on Tobermorite, which aids in advancing the molecular dynamics simulation of geopolymers.

Source: Materials

DOI: 10.3390/ma17246103

Authors: Qing Wang, Hewei Li, Zhaoyang Ding, Rui Shan, Mingyu Zhao

Institutions: Shenyang Jianzhu University, National Engineering Research Center of Building Technology

Language: English

Topic: Concrete and Cement Materials Research

Subfield: Civil and Structural Engineering

Field: Engineering

Domain: Physical Sciences

Open Access status: gold

Estimated APC paid: $2,955

Funders: National Natural Science Foundation of China, National Engineering Research Center of Building Technology