Design and Performance Evaluation of Cementless Polyethylene Concrete Based on Quantum Mechanical Calculations

DOI

10.2991/978-94-6463-932-2_3How to use a DOI?

Keywords

Quantum Mechanics; Density Functional Theory; Cementless Concrete; Polyethylene; Multiscale Design; Regression Analysis

Abstract

The construction industry faces increasing pressure to reduce carbon emissions due to environmental concerns and regulatory demands. Traditional cement-based concrete production contributes significantly to CO₂ emissions, primarily due to the energy-intensive cement manufacturing process. This study integrates quantum mechanical calculations with multiscale experimental design to optimize the mix proportions of cementless polyethylene (PE) concrete. Density Functional Theory (DFT) is used to compute the interfacial binding energy between PE molecules and gravel surfaces, which guides the macroscopic mix design. A quadratic regression model is developed to relate compressive strength to the PE mass fraction, revealing that an optimal PE content of approximately 33.3% yields a compressive strength of about 56.67 MPa. The results demonstrate the potential of this approach in enhancing environmental sustainability and performance optimization in concrete applications.

Copyright

© 2025 The Author(s)

Open Access

Open Access This chapter is licensed under the terms of the Creative Commons Attribution-NonCommercial 4.0 International License (http://creativecommons.org/licenses/by-nc/4.0/), which permits any noncommercial use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license and indicate if changes were made.

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TY  - CONF
AU  - Chen-Yuan Chiu
AU  - Ziwei Luo
AU  - Peisong Zhuang
AU  - XinLong Zhang
AU  - Bin Lai
AU  - Yi Hui Yip
AU  - YikHung Yu
PY  - 2025
DA  - 2025/12/22
TI  - Design and Performance Evaluation of Cementless Polyethylene Concrete Based on Quantum Mechanical Calculations
BT  - Proceedings of the 2025 2nd International Conference on Civil Engineering Structures and Concrete Materials (CESCM 2025)
PB  - Atlantis Press
SP  - 16
EP  - 21
SN  - 2352-5401
UR  - https://doi.org/10.2991/978-94-6463-932-2_3
DO  - 10.2991/978-94-6463-932-2_3
ID  - Chiu2025
ER  -