Examination of the mechanical properties of porous carbon matrix by considering the Nanovoids: A computational study using molecular dynamics simulation Shuai Sun a,* , Ali B.M. Ali b , Shahram Babadoust c , Murtadha M. Al-Zahiwat d , Raman Kumar e,f , Rahul Raj Chaudhary g , Dilsora Abduvalieva h , Soheil Salahshour i ,j,k , Nafiseh Emami l ,* a School of Energy and Construction, Shandong Huayu University of Technology, Dezhou, Shandong 253034, China b Air Conditioning Engineering Department, College of Engineering, University of Warith Al-Anbiyaa, Karbala, Iraq c Department of Medical Biochemical Analysis, Cihan University-Erbil, Erbil, Kurdistan Region, Iraq d Department of Chemical Engineering, College of Engineering, University of Misan, Amarah, Iraq e University School of Mechanical Engineering, Rayat Bahra University, Kharar, Punjab 140103, India f Faculty of Engineering, Sohar University, PO Box 44, Sohar, PCI 311, Oman g Centre for Research Impact & Outcome, Chitkara University, Institute of Engineering and Technology, Chitkara University, Rajpura 140401, Punjab, India h Department of Mathematics and Information Technologies, Tashkent State Pedagogical University, Bunyodkor Avenue, 27, Tashkent 100070, Uzbekistan i Faculty of Engineering and Natural Sciences, Istanbul Okan University, Istanbul, Turkey j Faculty of Engineering and Natural Sciences, Bahcesehir University, Istanbul, Turkey k Department of Computer Science and Mathematics, Lebanese American University, Beirut, Lebanon l Department of Chemical Engineering, Faculty of Engineering, Isfahan University, Isfahan, Iran A R T I C L E INFO Keywords: Porous carbon Nanovoid Mechanical properties Molecular dynamics Young’s modulus ABSTRACT This study explored the effect of nanovoid size on the mechanical properties of polymer‑carbon matrices through detailed molecular dynamics simulations. The investigation focused on spherical nanovoids with radii of 5, 7, 10, 12, and 15 Å, evaluating their effects on critical mechanical properties, such as Young’s modulus and ultimate strength. The Tersoff potential was employed to accurately model the atomic and mechanical behavior of the polymer‑carbon matrix, considering the presence of these nanovoids. The simulation results indicate that the potential energy and total energy stabilized at  132,279.23 eV and  131,522.4 eV, respectively, confirming the physical stability of simulated samples. On the other hand, the findings reveal that for a nanovoid radius of 5 Å, the ultimate strength and Young’s modulus were 36.41 GPa and 424.93 GPa, respectively. As the radius of nanovoids increased from 5 Å to 15 Å, both ultimate strength and Young’s modulus exhibited a decreasing trend, with values dropping from 36.41 GPa and 424.93 GPa to 31.18 GPa and 364.39 GPa, respectively. Moreover, larger nanovoids contributed to increased flexibility and a higher critical strain in the polymer‑carbon matrix. This systematic analysis of nanovoid size effects provided a new perspective on void engineering within com- posites. By enhancing the theoretical understanding of how void dimensions affected material properties, the study offered significant insights for optimizing the mechanical performance of advanced materials and advancing the field of structural engineering. 1. Introduction Porous carbon (PC) materials are characterized by their unique structure, which includes a network of voids or pores that can vary in size [1]. This porosity leads to a high surface area, making PC highly effective for applications such as adsorption, catalysis, and energy storage [2,3]. The ability to tailor the pore size and distribution allows for the optimization of these materials for specific functionalities, enhancing their performance in various industrial and environmental applications [4–6]. The mechanical properties of PC are crucial for their performance and durability in practical applications [7]. Strong me- chanical integrity ensures that these materials can withstand stresses without collapsing, which is particularly important in structural appli- cations or when used in composite materials [7]. Additionally, favorable * Corresponding authors. E-mail addresses: 19843971069@163.com (S. Sun), nafisehemami6672@gmail.com, nafise.emami@iaukhsh.ac.ir (N. Emami). Contents lists available at ScienceDirect International Communications in Heat and Mass Transfer journal homepage: www.elsevier.com/locate/ichmt https://doi.org/10.1016/j.icheatmasstransfer.2024.108399 International Communications in Heat and Mass Transfer 160 (2025) 108399 0735-1933/© 2024 Elsevier Ltd. All rights are reserved, including those for text and data mining, AI training, and similar technologies.