Ensayo aleatorizado del cierre de orejuela izquierda vs varfarina para la prevención de accidentes cerebrovasculares tromboembólicos en pacientes con fibrilación auricular no relacionada con valvulopatía. Estudio PREVAIL

The successful application of poly­(<i>N</i>-vinylcaprolactam)-based microgels requires a profound understanding of their synthesis. For this purpose, a validated process model for the microgels synthesis by precipitation copolymerization with the cross-linker <i>N</i>,<i>N</i>′-methylenebis­(acrylamide) is formulated. Unknown reaction rate constants, reaction enthalpies, and partition coefficients are obtained by quantum mechanical calculations. The remaining parameter values are estimated from reaction calorimetry and Raman spectroscopy measurements of experiments with different monomer/cross-linker compositions. Because of high cross-propagation reaction rate constants, simulations predict a fast incorporation of the cross-linker. This agrees with reaction calorimetry measurements. Furthermore, the gel phase is predicted as the major reaction locus. The model is utilized for a prediction of the internal particle structure regarding its cross-link distribution. The highly cross-linked core reported in the literature corresponds to the predictions of the model

Automated Chemical Kinetic Modeling via Hybrid Reactive Molecular Dynamics and Quantum Chemistry Simulations

An automated scheme for obtaining chemical kinetic models from scratch using reactive molecular dynamics and quantum chemistry simulations is presented. This methodology combines the phase space sampling of reactive molecular dynamics with the thermochemistry and kinetics prediction capabilities of quantum mechanics. This scheme provides the NASA polynomial and modified Arrhenius equation parameters for all species and reactions that are observed during the simulation and supplies them in the ChemKin format. The ab initio level of theory for predictions is easily exchangeable, and the presently used G3MP2 level of theory is found to reliably reproduce hydrogen and methane oxidation thermochemistry and kinetics data. Chemical kinetic models obtained with this approach are ready to use for, e.g., ignition delay time simulations, as shown for hydrogen combustion. The presented extension of the ChemTraYzer approach can be used as a basis for methodological advancement of chemical kinetic modeling schemes and as a black-box approach to generate chemical kinetic models