The latent heat thermal energy storage (LHTES) is one of the most promising ways of storing solar thermal energy. Since the thermal conductivity of phase change materials are low, traditional shell and tube heat exchangers tend to develop dead zones. Therefore, structural optimization is essential, and a finned multi-tube design is recommended. In this work, nineteen structures for a heat storage tank are designed to explore the influence of different specifications of heat exchange tubes and fins on heat storage/release performance. After establishing 3D physical models, ANSYS/Fluent simulation and a two-step optimization for charging and discharging processes were conducted. Among these structures, N3-M3-D10.2 emerged as the most efficient during charging process in terms of reducing the complete melting time by 25 % and increasing the 3-h heat storage volume by 2.95 times; however, it shows low performance during discharging process, especially with a 2.24 times non-uniformity factor. In the four preferred structures, the benefit-to-cost ratio of N3-M3-D10.2 is 48 %–86.6 % higher than that of the others. The results also show that the number of tubes and fins are negatively related to the melting rate, and positively related to the solidification rate. Moreover, the influence of fin diameter is greater than that of fin number and tube diameter on heat transfer rate. The novelty of this work is not only lies in both considering the charging and discharging processes, but also in using dimensionless normalized indexes and different weights based on customers’ actual requirements for optimization.