Boron is the most problematic impurity in the production of solar grade silicon. Nowadays the CaO-SiO2 slag system is potential for boron removal in the refining process. However, the structural role of boron at high temperature are still not clear. Molecular dynamics (MD) simulation as a useful tool to study the slag structure at atomistic level becomes increasingly important in slag research. In present work, MD simulations are planned to perform on boron bearing CaO-SiO2 slags system at 1873K (1600℃) with varying boron concentration and slag basicity. The physical properties (molar volume, density, thermal expansion coefficient), structural properties (coordination numbers, bond linkages, angular distributions and Qn speices) are going to be simulated and discussed. The results of this work will be expected beneficial to the understanding of the state and behavior of boron and facilitate its removal in photovoltaic industry.