In this study, we explore the transformative impact of artificial intelligence (AI) in the field of thermodynamics, emphasizing its role in predictive modeling, simulation, and process optimization. The article illustrates how advancements in AI have revolutionized the analysis and management of thermodynamic systems, enabling engineers and scientists to anticipate system behavior under diverse conditions. By integrating machine learning algorithms and statistical techniques into predictive modeling, we demonstrate that it is possible to develop highly accurate models that forecast performance based on historical data. This capability is particularly valuable in scenarios where traditional experimentation is impractical due to cost or time constraints. Furthermore, the study highlights the significance of AI in enhancing operational efficiency and safety, particularly in high-stakes environments such as nuclear power plants and chemical processing facilities. The article also delves into the integration of AI within simulation methodologies, specifically through surrogate modeling, which facilitates rapid evaluations of complex thermodynamic processes. This integration not only streamlines the design and analysis phases but also allows for extensive “what-if” analyses, enhancing our understanding of system dynamics. In addition, we examine the application of AI-driven optimization techniques, such as genetic algorithms and reinforcement learning, which have proven essential for improving energy efficiency and reliability across various industries. Looking to the future, this study underscores the necessity of continued research and development in AI-enhanced thermodynamics. The methodologies discussed pave the way for innovative solutions that address pressing challenges in energy management and materials discovery. Ultimately, we posit that the fusion of AI and thermodynamics will be pivotal in fostering a more sustainable and efficient future, with far-reaching implications across multiple domains.