Thermal analysis of hydration process in the vicinity of the Copper matrix using molecular dynamics simulation for application in thermal engineering

Abstract

In this computational work, the Tetrahydrofuran (THF) hydration process in the vicinity of the Copper (Cu) matrix was reported by the molecular dynamics simulation (MDS). Our MDS outcomes are described with various physical parameters like total energy (TE), number of the atomic cage, hydrate layers, and enthalpy value. This study represents all structures by DREIDING, Universal Force Field (UFF), and Embedded Atom Model (EAM) with the atomic arrangement. Computational outcomes display that the TE of samples is converged to a constant value after t=100 ns; this computation indicates the physical stability at a defined initial condition. The temperature (T) increase in simulated structures causes an increase in the mobility of atoms in the MD box. This process decreases the atomic order in the simulated mixture, and so the hydration process is weakened. Numerically, with T enhancement from 260 K to 290 K, atomic cages and hydrate layers decrease from 31 to 16 and 4 to 2, respectively. On the other hand, pressure (P) increasing causes atomic interaction to enlarge in defined systems. This interaction enlarges the cause of atomic order improvement in the MD box. Also, as the P increased from 0 to 50, the number of cages detected in the simulation box increased from 31 to 39. So, the T reduction and increase in the initial P cause an effective hydration process in the MD box. Also, the simulation results show that at 0 bar P, with increasing T from 260 to 290 K, the system’s enthalpy decreases from 21.21 kcal/mol to 16.67 kcal/mol. On the other hand, at 260 K, increasing P from 0 to 50 bar, the system’s enthalpy enhances from 21.21 kcal/mol to 25.48 kcal/mol. These calculations show that the hydration process occurs effectively by initial condition manipulation, which can be important for various purposes such as oil industry applications.

Keywords

• Hydration process
• Tetrahydrofuran
• Aqueous environment
• Molecular dynamics
• Temperature effect
• Pressure effect