Shojaei Shakour, Shahgholi Mohamad, Karimipour Arash
Department of Mechanical Engineering, Najafabad Branch, Islamic Azad University, Najafabad, Iran.
Department of Mechanical Engineering, Najafabad Branch, Islamic Azad University, Najafabad, Iran.
J Mech Behav Biomed Mater. 2023 May;141:105785. doi: 10.1016/j.jmbbm.2023.105785. Epub 2023 Mar 16.
This study used the molecular dynamics (MD) simulation method to assess the effects of different percentages of NPs, sizes, and percentages of porosity on reinforced cement thermal behavior (TB) and mechanical behavior (MB) of samples. The temperature and kinetic energy (KE) converged to 300 K and 35.42 eV after 10 ns, which indicated the thermodynamic equilibrium and the atomic stability in the structures. Increasing the NPs percentage from 1% to 3% increased the maximum temperature from 1364 to 1405 K. By further increasing it to 5%, it was reduced to 1361 K. As the radius of Zn NPs increased to 16 Å, the ultimate strength (US) and Young's Modulus (YM) increased from 1.07 to 0.19 MPa to 1.2 and 0.22 MPa. The increase in the NPs' radius to 16 Å caused an increase in the maximum temperature from 1405 to 1455 K, maintaining atomic stability. As the porosity increased from 1% to 5%, the US and YM reduced from 0.91 to 0.17 MPa to 0.81 and 0.15 MPa. As the porosity increased from 1% to 5%, the maximum temperature was reduced from 1400 K to 1384 K. According to the results, Zn NPs' percentage and size effectively improved the MB of the final cement.
本研究采用分子动力学（MD）模拟方法，评估不同百分比的纳米颗粒（NPs）、尺寸以及孔隙率对增强水泥热行为（TB）和样品力学行为（MB）的影响。10纳秒后，温度和动能（KE）收敛至300 K和35.42电子伏特，这表明结构达到了热力学平衡且原子稳定。将NPs百分比从1%提高到3%，最高温度从1364 K升高至1405 K。进一步将其提高到5%时，最高温度降至1361 K。随着Zn NPs半径增加到16 Å，极限强度（US）和杨氏模量（YM）从1.07和0.19兆帕增加到1.2和0.22兆帕。将NPs半径增加到16 Å导致最高温度从1405 K升高到1455 K，同时保持原子稳定性。随着孔隙率从1%增加到5%，US和YM从0.91和0.17兆帕降低到0.81和0.15兆帕。随着孔隙率从1%增加到5%，最高温度从1400 K降低到1384 K。根据结果，Zn NPs的百分比和尺寸有效改善了最终水泥的力学行为。
