COMP 79 |
| Empirical force field methods (FF) methods are magnitudes faster the quantum mechanics (QM) based methods, allowing applications to large atomistic systems and enabling molecular dynamics calculations on the nanosecond timescale at a relatively modest computational expense. These advantages have helped FF methods find wide-spread application. However, FF-methods have suffered from three major disadvantages: 1) Non-reliability. 2) Non-transferability. 3) Non-reactive. Over the last six years we have developed ReaxFF, which addresses these disadvantages and provides a reliable, transferable method for the atomistic-scale study of chemical reactions. Using bond-order/bond distance principles we obtained a FF-method capable of properly describe chemical bond dissociation. This, combined with a polarizablecharge distribution, made ReaxFF applicable to a wide range of materials and interfaces between different materials. ReaxFF parameters are based on QM rather than on sparsely available experimental data, which greatly improves its reliability and allows ReaxFF to properly describe reactants, products and transition states. |
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Bold Predictions in Theoretical Chemistry: A Poster Session in Honor of One of the Boldest, Bill Goddard, on the Occasion of his 70th Birthday
7:30 PM-9:30 PM, Sunday, August 19, 2007 BCEC -- Exhibit Hall - B2, Poster
Division of Computers in Chemistry |