Publicaties
Gekozen filters:
Gekozen filters:
Simulation time analysis of kinetic Monte Carlo algorithmic steps for basic radical (de)polymerization kinetics of linear polymers Universiteit Gent
The relevance of kinetic Monte Carlo (kMC) algorithms and modeling to obtain and tune detailed molecular information for (bio)chemical kinetic systems is growing. A bottleneck remains however the correct representation of time-dependent variations involving distributed species, specifically their reliable sampling with a minimization of the computational cost. The present work compares the performance of leading search methods as already studied ...
Explicit stochastic modeling of termination chain length dependencies for all disparate radical pairs in single phase free radical induced grafting Universiteit Gent
In radical (co)polymerization and polymer recycling processes with branch and crosslinking formation easily more than two macroradical types exist, defining a variety of termination reaction possibilities. However, in many kinetic modeling studies the termination of each distinct radical pair is described by the same average (apparent) rate coefficient formula, only acknowledging polymer mass fraction variations but ignoring chain length ...
DFT study on the propagation kinetics of free-radical polymerization of alphaU+2013substituted acrylates Universiteit Gent
The kinetics of the free-radical propagation of methyl acrylate (MA), methyl methacrylate (MMA), ethyl alpha-fluoroacrylate (EFA), ethyl alpha-chloroacrylate (ECA), ethyl alpha-cyanoacrylate (ECNA), and methyl alpha-hydroxymethacrylate (MHMA) have been calculated using quantum chemical tools. Various DFT functionals such as BMK, BBIK, MPW1B95, MPW1K, and MPWB1K were used to model the relative propagation kinetics of the monomers. Among the ...
Reaction mechanisms and kinetics of the isomerization processes of naphthalene peroxy radicals Universiteit Hasselt
The isomerization processes of naphthalene peroxy radicals [C10H8–OH].–O2 into bicyclic peroxy or oxy hydroperoxide radicals via ring closure and intramolecular hydrogen transfers have been studied computationally using density functional theory, along with various exchange–correlation functionals and an extremely large basis set. The calculated energy profiles have been supplemented with calculations of kinetic rate constants under atmospheric ...
A two-phase stochastic model to describe mass transport and kinetics during reactive processing of polyolefins Universiteit Gent
Free radical induced grafting (FRIG) of polyolefins is described at industrially relevant time scales at which phase segregation occurs, leading to the formation of a monomer-and polyolefin-rich phase. The mass transfer of oligomeric species is accounted for using overall average mass transfer coefficients. Model validation is illustrated for FRIG with a non-homopolymerizable monomer based on experimental data on monomer conversion and ...
Substituent Effects on the N-H Bond Dissociation Enthalpies, Ionization Energies, Acidities, and Radical Scavenging Behavior of 3,7-Disubstituted Phenoxazines and 3,7-Disubstituted Phenothiazines KU Leuven
The substituent effects on the N-H bond dissociation enthalpies (BDE), ionization energies (IE), acidities (proton affinity, PA), and radical scavenging behavior of 3,7-disubstituted phenoxazines (PhozNHs) and 3,7-disubstituted phenothiazines (PhtzNHs) were determined using density functional theory, with the M05-2X functional in conjunction with the 6-311++G(d,p) basis set. These thermochemical parameters calculated in both gas phase and ...
A model study on the mechanism and kinetics for the dissociation of water anion KU Leuven
© 2019 Wiley Periodicals, Inc. Quantum chemical computations using both density functional theory (B3LYP functional) and wavefunction (MP2 and CCSD(T)) methods, with the 6-311++G(3df,2p) and aug-cc-pVnZ (n = D,T,Q) basis sets, in conjunction with a polarizable continuum model (PCM) method for treating structures in solution, were carried out to look again at a series of small negatively charged water species [(H 2 O) n ] •– . For each size n of ...
Kinetics and mechanisms of the carbamazepine degradation in aqueous media using novel iodate-assisted photochemical and photocatalytic systems KU Leuven
The present study investigates the kinetics and mechanisms of carbamazepine (CBZ) degradation using a novel UV/iodate (IO3-) system for the first time and explores the influence of process conditions on its degradation. UV/IO3- showed high degradation efficiencies in a wide range of pHs, especially under neutral and acidic conditions, indicating that the system can be considered as a promising method to deal with effluents under various pH ...
Advanced oxidation of benzalkonium chloride in aqueous media under ozone and ozone/UV systems – Degradation kinetics and toxicity evaluation KU Leuven
This study investigates the degradation efficiency and kinetics of benzyldimethyldodecylammonium chloride (DDBAC) via O3/UV and O3 treatment. A catalytic effect of UV on ∙OH formation was found for the O3/UV treatment. A 91% DDBAC degradation efficiency was achieved within 20 min at an O3 dosage of 0.37 g∙h−1 and pH of 8.0, whereas only 19% DDBAC was degraded for the O3 treatment. A high pH, high O3 dosage and low initial DDBAC concentration are ...