UNASSIGNED: The dynamic @entity16820 self-assembly process during @entity7935 combustion was studied using classical Reactive Force Field (ReaxFF) nonequilibrium @entity74 ( @entity74 ) simulations. In order to drive the combustion process, the @entity3884 to @entity505 (H/C) ratio was gradually reduced during the course of the @entity74 simulations. Target temperatures of 2500 and 3000 K were maintained by using a Berendsen thermostat. Simulation conditions and @entity3884 removal strategies were chosen to match closely a previous quantum chemical @entity74 (QM/ @entity74 ) study based on the density-functional tight-binding (DFTB) potential ( Saha et al. ACS Nano 2009 , 3 , 2241 ) to allow a comparison between the two different potentials. Twenty trajectories were computed at each target temperature, and @entity7294 cluster size, CxHy composition, average @entity505 cluster curvature, @entity505 hybridization type, and ring count statistics were recorded as a function of time. Similarly as in the QM/ @entity74 simulations, only giant @entity16820 cages in the range from 155 to 212 @entity505 atoms self-assembled, and no @entity12201 cages were observed. The most notable difference concerned the time required for completing cage self-assembly: Depending on temperature, it takes between 50 and 150 ps in DFTB/ @entity74 simulations but never less than 100 ps and frequently several 100s ps in ReaxFF/ @entity74 simulations. In the present system, the computational cost of ReaxFF/ @entity74 is about 1 order of magnitude lower than that of the corresponding DFTB/ @entity74 . Overall, the ReaxFF/ @entity74 simulations method paints a qualitatively similar picture of @entity16820 formation in @entity7935 combustion when compared to direct @entity74 simulations based on the DFTB potential.

Reactive Molecular Dynamics Simulation of XXXX Combustion Synthesis: ReaxFF vs DFTB Potentials.

@entity3884 :: ('MESH:D006859', 'Chemical') :: ['hydrogen'] @entity16820 :: ('MESH:D037741', 'Chemical') :: ['fullerene'] @entity7294 :: ('CHEBI:24632', 'Chemical') :: ['hydrocarbon'] @entity7935 :: ('MESH:D001554', 'Chemical') :: ['benzene'] @entity74 :: ('MESH:D030342', 'Disease') :: ['molecular dynamics', 'MD'] @entity12201 :: ('CHEBI:33128', 'Chemical') :: ['C60'] @entity505 :: ('MESH:D002244', 'Chemical') :: ['carbon']
@entity16820 :: (MESH:D037741,Chemical) :: ['Fullerene']
