|About this Abstract
||2016 TMS Annual Meeting & Exhibition
||Computational Methods for Uncertainty Quantification, Model Validation, and Stochastic Predictions
||Development of the ReaxFF Force Field for Complex Materials and Interfaces
||Adri van Duin, Weiwei Zhang, Yun-Kyung Shin, Sungwook Hong, Jejoon Yeon, Metin Aktulga
|On-Site Speaker (Planned)
||Adri van Duin
The ReaxFF method provides a highly transferable simulation method for atomistic scale simulations on chemical reactions at the nanosecond and nanometer scale. It combines concepts of bond-order based potentials with a polarizable charge distribution. Since it initial development for hydrocarbons in 2001, we have found that this concept is transferable to applications to elements all across the periodic table, including all first row elements, metals, ceramics and ionic materials.
This presentation will describe the current concepts of the ReaxFF method, the current status of the various ReaxFF codes, including parallel implementations. Also, we will present and overview of recent efforts to improve its quality for aqueous-phase systems and biopolymers (proteins/DNA) and will discuss ongoing efforts to improve the accessibility and efficiency of the ReaxFF force field development procedure.
||Planned: A print-only volume