Complex Chemical Reaction Networks from Heuristics-Aided Quantum Chemistry

Complex Chemical Reaction Networks from Heuristics-Aided Quantum Chemistry.

While structures and reactivities of many small molecules can be computed efficiently and accurately using quantum chemical methods, heuristic approaches remain essential for modeling complex structures and large-scale chemical systems. Here, we present a heuristics-aided quantum chemical methodology applicable to complex chemical reaction networks such as those arising in cell metabolism and p...

Uncertainty quantification for quantum chemical models of complex reaction networks.

For the quantitative understanding of complex chemical reaction mechanisms, it is, in general, necessary to accurately determine the corresponding free energy surface and to solve the resulting continuous-time reaction rate equations for a continuous state space. For a general (complex) reaction network, it is computationally hard to fulfill these two requirements. However, it is possible to ap...

Complex Reaction Networks in High Temperature Hydrocarbon Chemistry Supplementary Information

Complex reaction networks in high temperature hydrocarbon chemistry.

Complex chemical reaction mechanisms of high temperature hydrocarbon decomposition are represented as networks and their underlying graph topologies are analyzed as a dynamic system. As model reactants, 1,3-butadiene, acetylene, benzene, ethane, ethylene, methane, methyl isobutyl ketone (MIBK) and toluene are chosen in view of their importance for the global environment, energy technologies as ...

Trend to Equilibrium for Reaction-Diffusion Systems Arising from Complex Balanced Chemical Reaction Networks

The quantitative convergence to equilibrium for reaction-diffusion systems arising from complex balanced chemical reaction networks with mass action kinetics is studied by using the so-called entropy method. In the first part of the paper, by deriving explicitly the entropy dissipation, we show that for complex balanced systems without boundary equilibria, each trajectory converges exponentiall...