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Completed
Multi-scale Modeling of Catalytic Reactions towards Biomass Valorization
FunderNetherlands Organisation for Scientific Research (NWO)
Duration14 Feb 2014 - 10 Aug 2015
Project codeSH-273-14
Identifiers
Project timeline100%
Description
This project covers the first year of a five-year (NWO VIDI) project. It consists of two main branches. In one branch (A) new multi-scale methods will be developed for efficient molecular dynamics (MD) simulations of reactivity in water. In the other branch (B) a range of computational tools will be applied to understand catalytic reactions related to biomass valorization. In both branches we aim to describe/understand complex reactions using model systems that closely resemble experimental conditions in their complexity. This means that all model systems (even those used for method development and testing) have a large number of degrees of freedom, pushing the boundaries of the methods they are designed for. In most cases, proper sampling of the configurational space of large systems requires MD simulations. The fact that molecular reactivity is studied implies that at least part of the system needs to be described with quantum mechanical (QM) electronic structure methods. These combined facts lead to very computer intensive simulations for which the use of supercomputer facilities is imperative.
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This project covers the first year of a five-year (NWO VIDI) project. It consists of two main branches. In one branch (A) new multi-scale methods will be developed for efficient molecular dynamics (MD) simulations of reactivity in water. In the other branch (B) a range of computational tools will be applied to understand catalytic reactions related to biomass valorization. In both branches we aim to describe/understand complex reactions using model systems that closely resemble experimental conditions in their complexity. This means that all model systems (even those used for method development and testing) have a large number of degrees of freedom, pushing the boundaries of the methods they are designed for. In most cases, proper sampling of the configurational space of large systems requires MD simulations. The fact that molecular reactivity is studied implies that at least part of the system needs to be described with quantum mechanical (QM) electronic structure methods. These combined facts lead to very computer intensive simulations for which the use of supercomputer facilities is imperative.
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