Special Issue "Computational Chemistry"
A special issue of Polymers (ISSN 2073-4360).
Deadline for manuscript submissions: closed (30 June 2014)
Prof. Dr. Davide Moscatelli
Department of Chemistry, Materials and Chemical Engineering, Politecnico di Milano, Milano 20131, Italy
Interests: chemical reaction engineering; polymer reaction engineering
The advent of powerful analytic techniques, such as pulsed laser polymerization (PLP) combined with size exclusion chromatography (SEC), has enabled the reliable and accurate estimation of propagation rate coefficients in free radical polymerization (FRP). However, the measurement of kinetic parameters, such as activation energies and rate coefficients, is time consuming and complicated by difficult experimental conditions as well as secondary reaction mechanisms that occur simultaneously. As a result, it is often impossible to focus on individual contributions in isolation from the whole kinetic scheme. On the other hand, Computational Chemistry can be used to elucidate mechanisms and reaction pathways to complement experimental analyses. In fact, the rapid and continual increase in computer power has enabled the combination of Quantum Chemistry, Semiempirical Methods, and Molecular Dynamics to determine with satisfactory accuracy different properties such as molecular geometries (bond lengths, bond angles, and torsional angles), energetic reaction profiles, vibrational frequencies of molecular species, transition state structures, and reaction frequency factors.
Prof. Dr. Davide Moscatelli
Manuscript Submission Information
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- quantum chemistry
- free Radical polymerization
- molecular dynamics
- level of theory