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Mr. Oleg Sergeev Dukhov All-Russia Research Institute of Automatics (VNIIA), June 28, 2017 |
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SEMINAR ABSTRACT:Atomistic modeling of chemically reactive systems remains challenging. Covalent interactions are essentially manybody, non-isotropic, and may be saturated with growing number of neighbors. While the appropriate force fields are well-established for simulations in biology, they assume fixed connectivity and cannot be directly applied to models where bonding changes during simulation. Ab initio approaches take reactions into account naturally, but they are very computationally demanding and scale non-linearly for large systems. Thus, a number or methods was proposed capable to describe interactions in covalently bonded systems with changing connectivity in classical molecular dynamics. In my talk I will give an overview of the family of bond-order based methods from Tersoff to ReaxFF. I will also present some of the modern approaches to functional-form-free modeling based on machine learning. An example of the application of ReaxFF to reactions in energetic materials, limitations and drawbacks of the force field will also be discussed. |
SPEAKER INTRODUCTION:Mr. Oleg Sergeev graduated from Moscow Institute of Physics and Technology (Russia) in 2011. His research interests are in molecular modeling of chemically reactive systems as well as in the development of new techniques for the description of interatomic interactions. |