Investigating the thermal and mechanical properties of glass fiber reinforced concrete panels using molecular dynamics simulation

It can bring about significant benefits for energy conservation, reducing the heating and cooling energy consumed by buildings, as environmental concerns become increasingly predominant. Weight reduction, enhanced fracture resistance, and elimination of steel reinforcement make glass fiber-reinforced Concrete a more sustainable and structurally efficient alternative; in fact, glass fibers increase tensile strength and flexibility. Molecular dynamics (MD) simulations for this study were conducted using LAMMPS in two phases: an equilibration stage (10 ns) followed by three independent production simulations (thermal, tensile, and compressive tests). Thus, a total of three simulations were performed. During equilibration, the system reached thermal and kinetic equilibrium in 10 ns, with the temperature converging to 300.20 K and the kinetic energy leveling at 0.89 kcal/mol. Among the findings were a steady state heat flux of 103.18 W/m2, thermal conductivity of 1.17 W/m.K, and Young's modulus of 14.01 GPa, as well as maximum stress bearing capacity (ultimate strength) of 5.55 MPa under tensile loading. The compressive test also yielded a Young's modulus of 12.91 GPa and an ultimate compressive strength of 58.12 MPa, thereby verifying the structural integrity of the proposed glass fiber-reinforced concrete panel. These data validated the strength and improved thermal insulation capacity of glass fiber reinforced concrete panels. The panels remained thermally and mechanically stable when used in prefabricated façades, energy-saving wall systems, or infrastructure under moderate climate change, all at typical ambient temperatures and pressures in building environments. This atomic-scale modeling will greatly aid the development of lightweight, durable, and thermally efficient materials for sustainable construction. It will provide a better understanding of the performance of glass fiber-reinforced Concrete. • the study investigates critical parameters such as thermal conductivity, stress-strain behavior, and Young’s modulus. • The goal is to enhance predictions regarding the durability and overall performance of concrete. • The simulations, conducted over 20 ns in two stages, revealed that 10 ns was sufficient to achieve an equilibrium. • The results indicated thermal equilibrium at a heat flux of 103.18 W/m 2