Quantum Effects in Complex Systems: Faraday Discussion

11 September 2019 11:00 - 13 September 2019 13:30, Coventry, United Kingdom


Introduction
Nuclear quantum effects such as zero-point energy conservation, tunneling, non-adiabaticity and coherence play an important role in many complex chemical systems of technological and biological importance. Zero-point energy differences are key to understanding the experimentally-observed differences in the thermodynamic properties of normal and heavy water, while both theoretical and experimental work has highlighted the role of quantum tunnelling in enzyme-catalyzed hydrogen transfer reactions. Photochemical reactions, involving multiple potential energy surfaces, are implicitly quantum-mechanical in nature, while recent spectroscopic investigations are providing new insight into the role of quantum coherence in the efficient energy transfer processes observed in photosynthetic centers.

The challenge of understanding nuclear quantum effects in complex, many-particle systems has in recent years led to rapid growth in the development of new theoretical and experimental tools aimed at providing an atomic-level view of quantum effects. New simulation methods, such as centroid molecular dynamics, ring-polymer molecular dynamics and the linearized semi-classical initial value representation provide computationally-efficient routes to calculating quantum-dynamical properties in complex systems, while new experimental methods such as time-resolved 2-dimensional spectroscopy provide increasingly sophisticated insights into the subtle role of quantum coherence in system sizes that reach into the realms of biological complexes and conjugated polymers.
These coupled developments in both theory and experiment will undoubtedly lead to new insights into chemical processes in which quantum effects play an important role, including:

- Biological and artificial photosynthesis,
- Hydrogen storage materials,
- Proton transfer in fuel cell materials,
- Animal magnetoreception
- Tunnelling in enzyme-catalyzed reactions,
- Chemical reactivity at low temperatures.
- Electron transport in organic polymers.
 
Given the rapid rate of development and broad application domains, the principal aim of this Faraday Discussion is to provide a snapshot of the current theoretical and experimental state-of-the-art in methods designed to interrogate and rationalize the role of quantum-mechanical effects in complex systems; simultaneously, this meeting will act as a new forum to discuss ideas which span the experimental/theoretical domains.

Format

The Faraday Division have been organising high impact Faraday Discussions in rapidly developing areas of physical chemistry and its interfaces with other scientific disciplines for over 100 years. 

Faraday Discussions have a special format where research papers written by the speakers are distributed to all participants before the meeting, and most of the meeting is devoted to discussing the papers. Everyone contributes to the discussion - including presenting their own relevant research. The research papers and a record of the discussion are published in the journal Faraday Discussions. 

Find out more about Faraday Discussions in this video​:​

Aims

This meeting will bring together both computational and experimental researchers who are interested in developing and applying methods that can be used to understand the role of quantum effects in complex systems. As such, this meeting is geared towards researchers focussed on “many-particle” systems, including liquids, solids, biological complexes, and nanoparticles.

Themes

Quantum coherence in complex environments
This session will highlight experimental (e.g. 2-D ultrafast spectroscopy) and theoretical investigations of the role of electronic and vibrational coherence in modulating energy transport processes in complex environments; photosynthetic complexes represent the archetypal system, while conjugated polymers are a further system of wide-reaching importance and broad current interest. This session provides a forum for direct interaction between experimental and computational researchers in this fast-moving field.  

Spectroscopic signatures of quantum effects
This session will focus on methodologies aimed at measuring, interpreting and predicting spectroscopic measurements, including IR (vibrational) spectra of weakly-bound (anharmonic) clusters, tunnelling splittings (measured experimentally and modelled by, for example, instanton theory), transient UV/vis spectra and new ultrafast multidimensional spectroscopic approaches. Key questions are: how predictive are current theories with regards to spectroscopy? What can be done to improve the interpretation of experimental data? And how can new experimental insights into nuclear and electronic dynamics influence development of new technologies, such as quantum dots and artificial photosynthetic systems?

Zero-point energy and tunnelling
This session will investigate the influence of zero-point energy and tunnelling in condensed-phase chemical dynamics; examples of interest include enzyme-catalyzed proton and hydride transfer reactions, where there is ongoing discussion regarding the coupling between vibrational and reactive motions, and the properties of hydrogen-bonded clusters of atmospheric importance.

Emerging opportunities and future directions
In this final session, the focus will be on new application fields that will be impacted by the development of new computational and experimental approaches for analysing and exploiting quantum-mechanical phenomena in complex systems. Impact areas include energy applications (artificial photosynthesis, electron transfer, hydrogen generation, hydrogen storage, photovoltaics), catalysis, sensors and information storage.

 
Venue
University of Warwick

University of Warwick, University of Warwick, Coventry, CV4 7AL, United Kingdom

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