Structural characterization of geopolymeric gel by molecular dynamic simulation
Year: 2015
Type: article
Abstract: Based on the initial structural model referred to experimental data,geopolymeric gel structural model was established by molecular dynamic simulation technique according to structural characterization of N-A-S-H gel. In this model,Na atom,H2 O molecule,and Si2 Al O10were chosen as the main compositions of the primary unit. Simulation and optimization of operation was conducted in term ofthe direction of system movement. The accuracy of the proposed model has been verified and confirmed by the comparison of simulations and experimental data including computed radial distribution function( PDF),X-ray diffraction( XRD) and mechanical properties. The results show that simulationsresults are in accordance with the experimental data. It not only reveals the usability of the proposed model but also makes it possible to study on the geopolymeric N-A-S-H gel system deeply.
Author: Shi Hui-shen
Institution: Tongji University
Language: English
Subfield: Civil and Structural Engineering
Field: Engineering
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $3,258
OpenAlex ID: W2384876525