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10/07/2014

Succes for Amsterdam Center for Multiscale Modeling in computational sciences call

Three collaborative UvA/VU proposals granted.

Three proposals of chemistry researchers from the Amsterdam Universities were selected for the final matching phase of the ‘Computational Sciences for Energy Research' public-private partnership, a multi-million euro research initiative of Shell, the Netherlands Organisation for Scientific Research NWO and the Foundation for Fundamental Research on Matter (FOM).

The successful call demonstrates the strength of the collaborative research of the Amsterdam science faculties, a collaboration pioneered by the joint Amsterdam Center for Multiscale Modeling (ACMM). The projects will be executed within the ACMM. Two of them were proposed by researchers Bernd Ensing and Evert Jan Meijer, respectively, both of the University of Amsterdam (UvA) and ACMM. In the third project Koop Lammertsma and Matthias Bickelhaupt, both of VU University and ACMM, will collaborate with Wybren Jan Buma of the UvA Molecular Photonics research group. The projects will add to an earlier successful CSER call in which an ACMM proposal by Peter Bolhuis (UvA) and Pieter-Rein ten Wolde (VU/AMOLF) was granted.

Talented Indian researchers

The Computational Sciences for Energy Research initiative CSER is a a joint large-scale public-private partnership in fundamental research in the energy domain. It was established in 2012 by Shell, the Netherlands Organization for Scientific Research (NWO) and the Foundation for Fundamental Research on Matter (FOM). Shell will invest circa 20 million euro to fund a total of 75 PhD positions at Dutch universities. NWO's investment will amount to approximately 21 million euro.

Parallel to the calls for PhD research projects in the Netherlands, the Shell Technology Centre Bangalore (STCB) in India recruits and employs talented researchers for PhD project in the Netherlands. Upon a successful match of these excellent Indian students to the selected project the proposal will be granted. This final decision is expected to be taken by FOM before the end of the year.

Project summaries

Probing the electrochemical reaction dynamics in solar water splitting cells

Bernd Ensing

One of the most promising approaches for solving the world energy crisis is the use of solar energy to produce hydrogen via photoelectrochemical water splitting. Several recent scientific breakthroughs are bringing the holy grail of creating an efficient semiconductor photoelectrode for water splitting within reach. The time is now to investigate this with molecular modeling and gain fundamental understanding of the underlying electrochemical processes in these new materials.

We propose to employ our novel framework of first principles molecular dynamics simulations combined with advanced sampling methods that allows us to simulate for the first time the kinetics of the electron transfer and redox chemistry processes that take place in photoelectrochemical cells.

Our strategy combines the harvesting of reactive trajectories with computing free energy landscapes using recent in-house developed techniques. Our aims include unraveling the origins of limiting hole diffusion lengths and oxygen evolution kinetics in solar water splitting cells.

IMG 1
The efficiency of photoelectrochemical water oxidation at a catalytic anode is strongly affected by the molecular details of the electron transfer process taking place at the interface of the solvated electron donor (D) and the solid electrode. With sophisticated simulations we can understand the influence of the reorganization of the polar water molecules and other factors that determine the reaction rate.


Realistic Modeling of Catalytic Water Oxidation

Evert Jan Meijer

Molecular hydrogen is an important carrier of energy in routes for clean and renewable energy production. Reduction of water to produce H2 is a topic of intense research, in particular in the context of solar energy. In this context, homogeneous catalysis offers a promising method for the efficient production of H2 from water.

Recently, several molecular complexes have been designed that efficiently catalyze the oxidation of water and reduction of protons in aqueous solution. However, a detailed understanding of the reaction mechanism is still missing and a route to a rational design of more efficient and robust catalysts remains a great challenge.

We propose to address this challenge by determining an accurate molecular picture using accurate quantum molecular dynamic simulations. The fundamental understanding provided by this molecular modeling approach will provide a solid basis for the rational design of improved catalysts for efficient and clean hydrogen production.

IMG 2
Ruthenium complex in aqueous solution, acting as an efficient catalyst for water oxidation.


Solar Energy Conversion – Breaking the 700 nm Absorption Barrier

Koop Lammertsma, Wybren Jan Buma, Matthias Bickelhaupt

Breaking through the 700 nm absorption barrier will constitute a major breakthrough in solar energy conversion. Capturing light in the 700-1000 nm region alone adds 31% over current technology. We will develop novel rugged molecules from extended naphthalene diimides to absorb this far-IR segment of the solar spectrum and convert it to energy.

The full gamut of electronic structure theory will be brought to bear to analyze and predict UV absorbance, phosphorescence, and quenching with time-dependent ab initio and in-house developed density functional theory methods. Synthetic and spectroscopic efforts financed from other sources will provide the feedback for optimal material design. The target is a durable antenna to be implanted in current solar-energy conversion technology.

The PIs have complementary skills (synthesis, theory, spectroscopy) in the solar energy field with computational chemistry as focus. The requested PhD student will be embedded in the ACMM Center and the HRSMC School, which offer extensive training in theoretical chemistry.


IMG 3
Sophisticated quantum chemical design of antenna molecules aims at breaking the 700 nm barrier for absorption of (solar) photons.




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