"ReaxFF反应力场发展及材料科学应用研究"

Development of ReaxFF reactive force field has been a significant advancement in the field of materials science. This force field addresses the limitations of traditional force fields by introducing a new approach based on low. One of the drawbacks of ReaxFF was the underestimation of long-range van der Waals interactions, which was mitigated by the introduction of a vdW correction in the ReaxFF-RD method. In a study conducted at Shanghai Jiao Tong University, the ReaxFF-RD method was utilized to investigate the behavior of a coal additive molecule, 1,6-dicyclopentadiene. This research exemplifies the versatility and applicability of the ReaxFF force field in understanding complex chemical systems and predicting their properties accurately. The doctoral thesis by Lianchi Liu, under the supervision of Prof. Huai Sun, delves into the development of ReaxFF and its various applications in material science. Liu's work has contributed significantly to advancing our understanding of molecular interactions and reactions, thus paving the way for further research in this field. Overall, the development of ReaxFF reactive force field and its applications in materials science have opened up new possibilities for studying and designing materials with tailored properties and functionalities. Liu's research serves as a testament to the impact of computational chemistry in revolutionizing the way we approach material design and development.