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– We study coupled irreversible processes. For linear or linearized kinetics with microreversibility, ˙ x = Kx, the kinetic operator K is symmetric in the entropic inner product. This form of Onsager's reciprocal relations implies that the shift in time, exp(Kt), is also a symmetric operator. This generates the reciprocity relations between the kinetic(More)
Based on kinetic Monte Carlo simulations of the monomer sequences of a representative number of copolymer chains (≈ 150,000), optimal synthesis procedures for linear gradient copolymers are proposed, using bulk Initiators for Continuous Activator Regeneration Atom Transfer Radical Polymerization (ICAR ATRP). Methyl methacrylate and n-butyl acrylate are(More)
Efficient CO2 transformation from a waste product to a carbon source for chemicals and fuels will require reaction conditions that effect its reduction. We developed a "super-dry" CH4 reforming reaction for enhanced CO production from CH4 and CO2 We used Ni/MgAl2O4 as a CH4-reforming catalyst, Fe2O3/MgAl2O4 as a solid oxygen carrier, and CaO/Al2O3 as a CO2(More)
EXTENDED ABSTRACT The analysis of complex reaction networks can be performed in two complementary ways: (a) Insight in the chemistry of the investigated process can be translated into so-called chemical rules. This can be implemented as algorithms in computer code, allowing the automatic generation of reaction networks consisting of several thousands of(More)
Fast pyrolysis bio-oils are feasible energy carriers and a potential source of chemicals. Detailed characterization of bio-oils is essential to further develop its potential use. In this study, quantitative 13 C nuclear magnetic resonance (13 C NMR) combined with comprehensive two-dimensional gas chromatography (GC × GC) was used to characterize fast(More)
Periodic density functional theory (DFT) has been used to study the coadsorption of hydrogen and benzene on Pd(111). The most stable coverages are predicted by constructing the thermodynamic phase diagram as a function of gas-phase temperature and pressure. The common approximation that neglects vibrational contributions to the surface Gibbs free energy,(More)