Abstract
Abstract Chelating agents such as Ethylene-Diamine-Tetra-Acetic (EDTA) had been suggested to be a newly designed biodegradable filter cake breakers that could enhance efficiency in filter cake removal. This chelate-based fluid had been proven to effectively dissolved the bridging agent in the filter cake which was calcium carbonate causing the removal of the filter cake to be successful. Besides that, the ability of the chelating agents to provide low corrosion potential made chelating agent as a great alternative for live mineral acids. This provided less aquatic toxicity, more human and environment friendly and readily. However, traditional EDTA cannot performance well in the high-pressure, high-temperature (HPHT) wellbore environments. Therefore, in this study, we explore the use of Titanium-enhanced ethylenediaminetetraacetic acid (Ti-EDTA) as a novel chemical breaker for the decomposition of filter cakes formed in high-pressure, high-temperature (HPHT) wellbore environments. Using ab initio molecular dynamics (AIMD) simulations within the Quantum Espresso framework version 7.2, we examine the molecular interactions, atomic displacements, and thermodynamic behavior of Ti-EDTA in contact with synthetic-based mud (SBM) residues. The simulations track the structural evolution of Ti-EDTA during filter cake decomposition, revealing significant molecular rearrangements and enhanced solubility of the filter cakes. Compared to traditional EDTA-based and silica-based breakers, Ti-EDTA shows improved potential energy and particle mobility, indicative of greater decomposition efficiency. Our results indicate that EDTA resulted in a more negative potential energy of −1035 Ry signifying a stable system, whereas Ti-EDTA simulation yielded a less stable system with a value of −935 Ry energy. The atomic interactions at both levels indicated that Ti-EDTA possesses higher temperature by 16000 K and with a coupled higher potential energy makes an effective chemical to enhance decomposition reactions. For a higher rate of potential energy, temperature and volume, Ti-EDTA molecule best beats EDTA in terms AIMD simulated efficiency. The integration of titanium ions into the EDTA structure significantly boosted the simulation performance, making it a promising candidate for environmentally friendly wellbore cleanup applications. The study provides insights into the molecular mechanisms driving filter cake degradation and sets the stage for future experimental validation of Ti-EDTA's efficacy in field operations.