|Tuesday 25 April 2017|
|Events for day: Thursday 27 April 2017|
| 11:00 - 12:00 Nano Chemistry biweekly journal club|
ReaxFF+ - A New Reactive Force Field Method for the Accurate Description of Ionic Systems and Its Application to the Hydrolyzation of Aluminosilicates
In this paper we present a powerful extension of the reactive force field method ReaxFF, which we call ReaxFF+. It combines the charge equilibrium scheme with the bond order principle. The main advantage of this procedure is the correct distinction and description of covalent and ionic bonds. It allows reactive molecular dynamic simulations in ionic gases and liquids. To demonstrate the accuracy of this new method, we study the hydrolyzation of aluminosilicates. Comparing the results with experimental and ab initio data, we can prove the high accuracy of our method. This shows that ReaxFF+ is a powerful force field simulation tool for reactio ...