Inter-division beach volley tournament – first place award

 

First Place Award on the Ångström Inter-division beach volley tournament, 21 August 2018

Ageo Meier de Andrade and Akshay Krishna Ammothum Kandy 

Congratulations!

 

Ageo Meier de Andrade – 2nd prize for poster at CCP5

Ageo Meier de Andrade was awarded 2nd prize for his poster presentation at the CPP5 school, Lancaster University, 9-17 July 2018.

Congratulations!

Seminar: “Mineral/water interfaces characterized by Ab Initio Molecular Dynamics: making the link between structure and SFG vibrational spectroscopy”


Time: Thursday 17 May 2018 at 14.15
Room: Å 4001

Title: “Mineral/water interfaces characterized by Ab Initio Molecular Dynamics: making the link between structure and SFG vibrational spectroscopy”

Speaker: Professor Marie-Pierre Gaigeot
LAMBE UMR 8587, Laboratoire Analyse et Modélisation pour la Biologie et l’Environnement, Université d’Evry val d’Essonne, Paris – Université Paris Saclay, France, mgaigeot@univ-evry.fr


Abstract:
In this presentation, we will review our recent theoretical works on the characterization of mineral/liquid water interfaces, i.e. silica/water (crystalline and amorphous) and alumina/water interfaces, making the link between structure and non-linear SFG (Sum Frequency Generation) experiments. Non-linear SFG spectroscopy in the 3000-4000 cm-1 spectral domain is indeed one method of choice to probe complex inhomogeneous solid/liquid and liquid/air interfaces. Although an extremely powerful technique, the detailed interpretation of the experimental signatures requires associated calculations. This is the challenge we have been tackling over the past 5 years, applying Ab Initio DFT-based molecular dynamics simulations (DFT-MD).

I will illustrate here some of our recent works showing how to separate vibrational signatures arising from the different layers of water at the interface, how to provide a direct interpretation of the H-Bond networks at play at interfaces (water-water vs solid-water networks), including our recent works unraveling 2-dimensional interfacial water networks, how to define the only three spatial regions of interest at any charged interfaces (BIL, Binding Interfacial Layer; DL, Diffuse Layer; Bulk) and how to universally interpret/assign SFG vibrational bands from these three regions, including χ2 and χ3 contributions into the theoretical signals. We will also show how our deconvolution schemes for SFG spectral interpretation provide direct knowledge of the isoelectric point at any aqueous surface and direct knowledge of the formation of an Electric Double Layer (EDL) when aqueous ionic solutions are considered at the interface. We will unravel trends in going from hydrophobic to hydrophilic surfaces at the interface with liquid water.

Acknowledgments: Collaborative works with Prof. Y. Ron Shen at the University of California at Berkeley, USA, Prof E. Borguet at Temple University, USA, Dr E. Backus, Max Planck Institute in Mainz, Germany. Works achieved with PhD/Post-Doc students S. Pezzotti, D. Galimberti, M. Pfeiffer-Laplaud, L. Potier, F. Siro Brigiano, A. Cimas.


 

The 2018 eSSENCE meeting on “Multiscale modelling of materials and molecules”

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The 2018 eSSENCE meeting on
“Multiscale modelling of materials and molecules”
will take place 11-13 June in Uppsala
https://sites.google.com/site/emultiscale2018/
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A special feature of this meeting will be the focussed workshop on the theme

“Materials and molecular modelling in the 21st century: Physics-based or data-driven?”

co-supported by the European Materials Modelling Council.

Researchers in computational chemistry, physics and biology traditionally use physics-based* models. However, currently there is much excitement (to use a mild word) about big data and machine learning in materials and molecular modelling, and the opportunities that these approaches can bring. But are there scientific risks and shortcomings coming with it? Is this development in fact driving us towards “…numbers, not insights”, i.e. away from Professor Charles Coulson’s (Oxford) famous wish for “…insights, not numbers” ?!

Together with local and international experts from the NOMAD (European Center of Excellence; www.nomad-coe.eu ) and  AiiDA (www.aiida.net) initiatives and the Virtual Fab multiscale-platform  (South Korea; nano.vfab.org) all participants are welcome to join in enlightening these multi-facetted questions through presentations and discussions.

Very welcome to the meeting! The registration is now open.

Kersti Hermansson, Peter Broqvist and team
kersti@kemi.uu.se, peter.broqvist@kemi.uu.se
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“The eSSENCE of COMPUTATIONAL CHEMISTRY & PHYSICS”

The seminar in the series “The eSSENCE of COMPUTATIONAL CHEMISTRY&PHYSICS” took place Wednesday 28 March.

Title:       “Molecular dynamics of the challenging OH* radical in aqueous environments”
Speaker:  Professor Peter G Kusalik, University of Calgary, Alberta, Canada
Place:       Ångström, Beurlingrummet
 
 Abstract: This talk deals with the computer exploration of structure, mobility and reactivity of hydroxyl radical (OH*) in aqueous environments. Results from direct simulations, from constrained and metadynamics, and from gas phase benchmarking calculations will be presented. Implications for effective potentials for modeling OH* in aqueous environments will also be discussed.

         The behaviour of OH* in aqueous environments is crucial to its role in various important reactions within or at the surfaces of water and ice. The OH* is a key chemical species that appears across a diverse range of fields such as atmospheric chemistry, cosmic and nuclear reactions, and the biomolecular mechanisms of aging and diseases such as cancer, for example. OH* has proven to be a very challenging species to investigate because of its highly reactive nature. Here I will report insights into the behaviour of the hydroxyl radical in water and in ice through, primarily, Car-Parrinello molecular dynamics simulations.           

         The reactivity, stability and mobility of OH*, and its relationship to local structure, will be discussed. I will demonstrate that the hydrogen atom transfer between OH* and a water molecule has a relatively small free energy barrier and follows an apparent hybrid (electron-proton transfer) mechanism in which local structural fluctuations play an important role. Details of the reactions and interactions that can occur between two OH* in water will be presented, where the production of an aqueous oxygen atom, O(aq), in the triplet state is observed. I will also show that two-center three-electron (“hemi-bond”) interactions play a crucial role in the behaviour of OH* in water and ice, particularly when there is a constrained hydrogen-bonding environment.   

Kersti Hermansson and Peter Broqvist. Structural Chemistry, Ångström

kersti@kemi.uu.se;
peter.broqvist@kemi.uu.se

Ernst D. Larsson defended his master thesis

On the 22nd of February, Ernst Dennis Larsson presented his thesis for the master programme in chemistry with specialisation in theoretical chemistry,  entitled

“TiO2 supported single-atom Ru: A CO2-reduction catalyst?”

Mihkel Ugandi was his oponent and Kersti Hermansson the subject specialist. Congratulations!!

Open position: Post-doctoral Position in Theoretical Inorganic Materials Chemistry for Dynamical Simulations of Nanomaterials Interfaces with Water

For more information, see open positions

Database: H-bond and electric field correlations for water in highly hydrated crystals

Database: H-bond and electric field correlations for water in highly hydrated crystals

Anik Sen, Pavlin D. Mitev, Anders Eriksson, and Kersti Hermansson,
International Journal of Quantum Chemistry
116, ( 2016), 67-80
DOI10.1002/qua.25022

ASE format database with all structures, Bader and Wannier analysis, and OH stretching frequency published.

Read more…

The 2017 eSSENCE meeting on “Multiscale modelling of materials and molecules”

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The 2017 eSSENCE meeting on
“Multiscale modelling of materials and molecules”
will take place 12-14 June in Uppsala
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The eSSENCE e-science program arranges a materials modelling meeting
with our sister program SeRC and other e-science actors, June 12-14 2017.
We expect an interesting mix of method/model development and applications.
The meeting, including all meals, is free of charge.
The website address is https://sites.google.com/site/emultiscale2017/
Very welcome to the meeting! The registration is now open.

Kersti Hermansson, Peter Broqvist and team
kersti@kemi.uu.se, peter.broqvist@kemi.uu.se
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How to give a scientific presentation at conferences

Dear colleagues,

As you may be aware, the Structural Chemistry program is currently hosting Professor Konstantin Neyman from the University of Barcelona as a Visiting Professor. His visit has been made possible by a generous grant awarded by Uppsala University.

Professor Neyman is a theoretical chemist and an ICREA professor in the Department of Materials Science and Physical Chemistry at the University of Barcelona. He is an international authority in computational materials science and nanostructured materials.

We invite you to a small reception in Professor Neyman’s honor on Friday 17 February at 16.00 in the lunchroom on floor 4, at the south end of Ångström (Å14167), directly followed by a lecture 16.30-17.15 in Polhemsalen, on the topic of

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How to give a scientific presentation at conferences
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PhD students are particularly encouraged to attend!
Professor Neyman will also summarize his own research interests in five slides.

you are very welcome to this event!