Essays about: "ReaxFF"

Found 3 essays containing the word ReaxFF.

1. 1. Theoretical study of anisotropic effects in crystal growth on the example of concrete and calcium oxalate monohydrate

   University essay from Lunds universitet/Kemiska institutionen

   Author : Vilhelm Ekberg; [2019]
   Keywords : anisotropic crystal growth; COM; C-S-H; PM6; ReaxFF$_{ textrm{SiO}}$; organizing molecular matter; nanochemistry; nanokemi; Chemistry;

   Abstract : While many crystals, both natural and artificial, grow isotropically, there are examples of crystals growing anisotropically. The aim of this theoretical study was to confirm the growth modes displayed by three different crystals, representing 3D, 2D and 1D structures. READ MORE

3. 2. Parametrization of Reactive Force Field using Metropolis Monte Carlo

   University essay from Umeå universitet/Institutionen för fysik

   Author : Filip Edström; [2019]
   Keywords : Metropolis Monte Carlo; Molecular Dynamics; Force Field Parametrization; ReaxFF;

   Abstract : .... READ MORE

4. 3. Development of a multiscale modeling environment for parameterization of ReaxFF using SCC-DFTB and its application to ZnO structures

   University essay from Uppsala universitet/Teoretisk kemi

   Author : Ali Rafieefar; [2014]
   Keywords : ;

   Abstract : .... READ MORE