The dissolution characteristics of solutes with different shapes are studied. To simulate the process of dissolution, a diffusion and dissolution model based on the moving particle semi-implicit (MPS) method is proposed. Firstly, the diffusion equation is introduced to the MPS method. Then, a coupling relationship between concentration, density, and viscosity is established. The relationship deals with the changes in physical parameters of the fluids caused by the diffusion which affecting the fluid flow. For the density change cannot be ignored in the mass conservation equation, the equation is re-deduced in this paper. In addition, the dissolution model is introduced to the MPS method. Finally, the dissolution of solutes with different shapes in water is simulated using the proposed method. Five cases with different solute shapes are set to simulate five different drugs. Five cases with different solute shapes are set to simulate five different drugs. The solid solute shapes used are rectangle, capsule, heart-shaped, circle, and liquid solute is a rectangle shape. The dissolution of the solute is comprehensively affected by the contact between the solute and water, the concentration difference, and the intensity of convection. The small concentration difference and the low convective velocity causes the existence of insoluble points in heart-shaped case, which decreases the dissolution rate. Dimensional analysis is carried out to address the relative importance of diffusion to convection. In the dissolution of solutes with different shapes, the effect of convective cannot be ignored when the non-dimensional number is lower than 2.5×10-5.