ATK group seminars

The applied theoretical chemistry at the Department of Chemistry is organising a series of seminars that are usually held once every two weeks at location and time specified below. The atk seminar are open. To schedule a seminar or have more informations about the atk seminars please contact Raffaela Cabriolu. 

Location: Realfagbygget, D3-114

 

 

Thursday 07.12.2017

Joint seminars:

13.30 : Prof. Ahlquist from Royal Institute of Technology, Stockolm : "Water oxidation catalyst simulation in realistic environment".

14.15 : Prof. Jensen from the department of Chemistry at the University of Bergen: "Computational design of functional transition-metal compounds: Methods and examples".

Thursday 07.12.2017

Joint seminars:

13.30 : Prof. Ahlquist from Royal Institute of Technology, Stockolm : "Water oxidation catalyst simulation in realistic environment".

14.15 : Prof. Jensen from the department of Chemistry at the University of Bergen: "Computational design of functional transition-metal compounds: Methods and examples".

"Water oxidation catalyst simulation in realistic environments”

Thursday 09.11.2017

Prof. Steven Holdcroft from the department of Chemistry at the University of Salford, U.K.:

"Hydrocarbon, Solid Polymer Electrolytes for Acidic and Alkaline Electrochemical Devices: Advances and Transport Properties"

Thursday 09.11.2017

Prof. Steven Holdcroft from the department of Chemistry at the University of Salford, U.K.:

"Hydrocarbon, Solid Polymer Electrolytes for Acidic and Alkaline Electrochemical Devices: Advances and Transport Properties"

Abstract and references: 

Perfluorinated proton-exchange polymers form the basis of standard high-performance PEMFCs but difficult synthetic chemistry hampers further materials development. Hydrocarbon proton-exchange materials, on the other hand, are founded on well-established and versatile synthetic chemistry that allows for rapid materials development, and offer a less expensive alternative to perfluorinated polymers. In the corollary case of Anion Exchange Membrane Fuel Cells, the search continues for an alkaline-stable, polymeric hydroxide-conducting medium. Solutions to these challenges require the undertaking of rigorous systematic studies on model polymers and representative materials of known and controllable molecular structure and preferred nano-morphology. In this presentation, the evolution and properties of unique proton- and hydroxide-conducting polymers will be described together with mass transport phenomenon of PEMs and AEMs that might be of interest to the NTNU group.

References:

  • Structurally-Defined, Sulfo-Phenylated, Oligophenylenes and Polyphenylenes”, J. Am. Chem. Soc, 137 (2015) 12223-12226.

  • Hydroxide-Stable Ionenes”, ACS Macro Letters, 3 (5) (2014) 444-447.

  • "Poly(phenylene) and m-Terphenyl as Powerful Protecting Groups for the Preparation of Stable Organic Hydroxides”, Angewandte Chemie, 55 (2016), 4818-4821.

  • The Control and Effect of Pore Size Distribution in AEMFC Catalyst Layers”, J. Electrochem. Soc, 163 (5) (2016) F1-F6.

  • Fuel Cell Catalyst Layers” Chem. Mater., Invited perspective commemorating 25th year of Chemistry of Materials, 2014, 26 (1), 381–39.

  • "Thickness dependence of water permeation through proton exchange membranes”, J. Membr. Sci. 364 (2010) 183–193.

  • Electrochemical reduction of dissolved oxygen in alkaline, solid polymer electrolyte films, J. Amer. Chem. Soc. 138 (2016) 15465-15472.


 

Thursday 12.10.2017

Prof. Jaakko Akola "DFT-MD simulations of phase-change materials and crystallisation":

 

Note: this seminar will be held at 13:00 !

Thursday 12.10.2017

Prof. Jaakko Akola "DFT-MD simulations of phase-change materials and crystallisation":

 

Note: this seminar will be held at 13:00 !

The main research topics of Prof. Jaakko Akola  are:

  • Amorphous semiconductor materials in nonvolatile memory applications, especially chalcogenide alloys (DVD-RAM, DVD-RW, Blu-ray Disc, Phase-change RAM, Conductive-bridging RAM)
  • Glasses in general: Novel oxide-based materials, chalcogens, pnictides, etc.
  • Noble metal nanoparticles (Au, Ag, Pt, Pd) with various coatings and environments (surface, solution and biological environment)
  • H2020-NMP project CritCat: Size-selected metal clusters as replacements of the Platinum Group Metals in heterogeneous and electrocatalysis (hydrogen energy, CO2 chemistry)
  • Intermetallic alloys based on aluminum; clustering, precipitate formation and hardening effects

 

For more information please refer to the website: https://www.ntnu.edu/employees/jaakko.akola.

Thursday 28.09.2017

Prof. Titus van Erp : "Rare event simulations reveal subtle key steps in aqueous silicate condensation "

 

Note: this seminar will be held at 13:00 !

Thursday 28.09.2017

Prof. Titus van Erp : "Rare event simulations reveal subtle key steps in aqueous silicate condensation "

 

Note: this seminar will be held at 13:00 !

Abstract:

A replica exchange transition interface sampling (RETIS) study combined with Born–Oppenheimer molecular dynamics (BOMD) is used to investigate the dynamics, thermodynamics and the mechanism of the early stages of the silicate condensation process. In this process, two silicate monomers, of which one is an anionic species, form a negatively charged five-coordinated silicate dimer. In a second stage, this dimer can fall apart again, forming the original monomers, or release a water molecule into the solution. We studied the association and dissociation reaction in the gas phase, and the dissociation and water removal step in the aqueous phase. The results on the aqueous phase dissociation suggest two possible mechanisms. The breakage of the bond between the intermediate oxygen and the five-coordinated silicon is sometimes accompanied by a proton transfer. After dissociation into silicate monomers, the anionic monomer is either the previously four-coordinated silicon or the previously five-coordinated silicon depending on whether the hydrogen transfer occurs or not. Our results show that the mechanism of proton transfer is highly predominant. Water removal simulations also show two possible mechanisms distinguished by the proton transfer reaction path. Proton transfer can occur either via a direct or via a water mediated reaction step. The calculations reveal that although both mechanisms contribute to the water removal process, the direct proton transfer is slightly favorable and occurs roughly in six out of ten occasions.

Physical Chemistry, Chemical Physics - PCCP. vol. 19.

Thursday 11.05.2017

Dr. Elisa Magnanelli : "The Nasal Geometry of the Reindeer Nose Gives Energy-Efficient Respiration"

 

Note: this seminar will be held at 13:00 !

Thursday 11.05.2017

Dr. Elisa Magnanelli : "The Nasal Geometry of the Reindeer Nose Gives Energy-Efficient Respiration"

 

Note: this seminar will be held at 13:00 !

"The Nasal Geometry of the Reindeer Nose Gives Energy-Efficient Respiration"

Abstract:

"Reindeer in the arctic region live under very harsh conditions, and may face temperatures below 233 K. Therefore, efficient conservation of body heat and water is important for their survival. Alongside their insulating fur, the reindeer nasal mechanism for heat and mass exchange during respiration plays a fundamental role. We present a dynamic model to describe the heat and mass transport that takes place inside the reindeer nose, where we account for the complicated geometrical structure of the subsystems that are part of the nose. The model correctly captures the trend in experimental data for the temperature, heat and water recovery in the reindeer nose during respiration. As a reference case, we model a nose with a simple cylindrical-like geometry, where the total volume and contact area are the same as those determined in the reindeer nose. A comparison of the reindeer nose with the reference case shows that the nose geometry has a large influence on the velocity, temperature and water content of the air inside the nose. For all investigated cases, we find that the total entropy production during a breathing cycle is lower for the reindeer nose than for the reference case. The same trend is observed for the total energy consumption. The reduction in the total entropy production caused by the complicated geometry is higher (up to -20%) at more extreme ambient conditions, when energy efficiency is presumably more important for the maintenance of energy balance in the animal. In the literature, a hypothesis has been proposed, which states that the most energy efficient design of a system is characterized by equipartition of the entropy production. In agreement with this hypothesis, we find that the local entropy production during a breathing cycle is significantly more uniform for the reindeer nose than for the reference case. This suggests that natural selection has favored designs that give uniform entropy production when energy efficiency is an issue. Animals living in the harsh arctic climate, such as the reindeer, can therefore serve as inspiration for a novel industrial design with increased efficiency."

Reference to paper: Elisa Magnanelli, Øivind Wilhelmsen, Mario Acquarone, Lars P. Folkow, and Signe Kjelstrup. "The Nasal Geometry of the Reindeer Gives Energy-Efficient Respiration." Journal of Non-Equilibrium Thermodynamics 42, no. 1 (2017): 59-78.

Friday 28.04.2017

Natalya Kizilova: from Kharkov National University: 

"Plant evolution, entropy production and the constructal law"

Note: this seminar will be held at 10:40 !

Friday 28.04.2017

Natalya Kizilova: from Kharkov National University: 

"Plant evolution, entropy production and the constructal law"

Note: this seminar will be held at 10:40 !

The evolution of plants has numerous aspects from molecular biophysics to intercommunication between the species. In this presentation the evolution of the long-range liquid delivering transport systems in high plants is be discussed. The transport systems are presented by xylem and phloem vessels formed by bunches of microtubes with permeable walls. The xylem system provides ascending flow of the water solution of mineral and organic components from roots, while the phloem system supplies the inverse flow of the phloem sap from the photosynthesizing leaves towards seeds, flowers and roots. Both systems form quite freaky pipelines in the plant roots, stems, branches, leaves and flowers. In the plant leaves those systems form several typical patterns which are called venations. During the plant evolution the design of the venation type changed, though all the types could be found in modern high plants. In this presentation the fluid flows in the modeled distributed networks of the tubes with permeable walls corresponded to main known types of the leaf venations are studied. Different shapes of the leaf blade are also taken into account. The flow parameters, energy expenses and entropy production are computed. It is shown the direction of evolution is aimed at gradual decrease in the entropy production that corresponds to the constructal law. Nevertheless the samples that are less ‘optimal’ in the meaning of the efficiency of the liquid delivery systems may benefit from more optimal ‘solutions’ at another level (biochemical, biophysical, etc).

Friday 28.04.2017

Prof. Karl Heinz Hoffmann from the Technische Universität Chemnitz, Germany:

"Twin polymerization: reactive molecular dynamics and other approaches"

Note: this seminar will be held at 10:00 !

Friday 28.04.2017

Prof. Karl Heinz Hoffmann from the Technische Universität Chemnitz, Germany:

"Twin polymerization: reactive molecular dynamics and other approaches"

Note: this seminar will be held at 10:00 !

TWIN POLYMERiZATION: Reactive Molecular Dynamics and other approaches

Karl Heinz Hoffmann1

1 Institut für Physik, Technische Universität Chemnitz, D-09107 Chemnitz, Germany,

e-mail: hoffmann@physik.tu-chemnitz.de

 

Polymer hybrid materials, i.e. materials combining organic polymer structures with inorganic components on the nanoscale, play an important role in reinforcing, coating and barrier materials. The production of such nanostructured polymer hybrid materials is a challenging task, since two different components must be merged together, while suppressing phase separation processes on the molecular level.

In recent years a more elegant technique called twin polymerization [1] has been developed to synthesize these hybrid materials with organic and inorganic structure domains. Twin polymerization is a special process that utilizes twin monomers containing differently polymerizable groups in one molecule, where only one initialization step is necessary to start the process.

The theoretical understanding of the overall twin polymerization process and especially of the structure formation of the composite material is still at the beginning. After introducing the basic concepts of twin polymerization, different modeling approaches for the complex reaction mechanism of twin polymerization will be shown. The utilized methods include reactive molecular dynamics simulation [3] and reactive Bond-Fluctuation-Models (rBFM).

Thursday 17.03.2017

Tommaso D'Agostino from Universita di Cagliari :

"Multiscale MD approaches and their applications in the study of molecular translocation in bacteria"

Thursday 17.03.2017

Tommaso D'Agostino from Universita di Cagliari :

"Multiscale MD approaches and their applications in the study of molecular translocation in bacteria"

DSF-Universita di Cagliari

Thursday 16.03.2017

Thursday 16.03.2017

Abstract
Parabens (p-hydroxybenzoic acid esters), bisphenols, benzophenone-type UV filters, triclosan, and triclocarban are used in a variety of consumer products, including baby teethers. Nevertheless, the exposure of infants to these chemicals through the use of teethers is still unknown. In this study, 59 teethers, encompassing three types, namely solid plastic, gel-filled, and water-filled (most labeled " bisphenol A-free "), were collected from the U.S. market and analyzed for 26 potential endocrine-disrupting chemicals (EDCs) from intact surfaces through migration/leaching tests performed with Milli-Q water and methanol. The total amount of the sum of six parent parabens (Σ 6 Parabens) leached from teethers ranged from 2.0 to 1990 ng, whereas that of their four transformation products (Σ 4 Parabens) ranged from 0.47 to 839 ng. The total amount of the sum of nine bisphenols (Σ 9 bisphenols) and 5 benzophenones (Σ 5 benzophenones) leached from teethers ranged from 1.93 to 213 ng and 0.59 to 297 ng, respectively. Triclosan and triclocarban were found in the extracts of teethers at approximately 10-fold less amounts than were bisphenols and benzophenones. Based on the amount leached into Milli-Q water, daily intake of these chemicals was estimated from the use of teethers by infants at 12 months of age. This is the first study to document the occurrence and migration of a wide range EDCs from intact surfaces of baby teethers.

Thursday 02.03.2017

Vishwesh Venkatraman and Sigvart Evjen : "Ionic liquids for CO2 Capture".

Thursday 02.03.2017

Vishwesh Venkatraman and Sigvart Evjen : "Ionic liquids for CO2 Capture".

Multi-speaker seminar

Monday 27.02.2017

Prof. Youhei Fujitani from Keio University, Yokohama: "Fluctuation amplitude of an externally trapped rigid sphere in a near-critical binary fluid mixture within the regime of the Gaussian model".(arXiv:1510.03512 condmat.soft)
 

Monday 27.02.2017

Prof. Youhei Fujitani from Keio University, Yokohama: "Fluctuation amplitude of an externally trapped rigid sphere in a near-critical binary fluid mixture within the regime of the Gaussian model".(arXiv:1510.03512 condmat.soft)
 

Abstract
The position of a colloidal particle trapped in an external field thermally fluctuates at the equilibrium. As is well known, the ambient fluid is not a simple heat bath and a moving particle appears heavier, which influences the mean square velocity of the particle. When the ambient fluid is a near-critical binary fluid mixture, the profile of the concentration difference does not follow the particle motion totally, which is expected to influence the mean square displacement of the particle. We calculate the influence in a simple case, where a rigid sphere fluctuates with small amplitude, the mixture in the homogeneous phase is near, but not very close to, the critical point, and the particle surface attracts one component weakly. What we calculate is an equal-time correlation, but we utilize the hydrodynamics in the limit of no dissipation to examine the contribution from the ambient fluid. According to our result, the mean square displacement is reduced by the additional stress, including the osmotic pressure, due to the ambient near-criticality combined with the preferential attraction.

 

Thursday 16.02.2017

Dr. Mathias Winkler from the physics department:

"Weakly-bound Clusters studied by theory-assisted X-ray Photoelectron Spectroscopy"

Thursday 16.02.2017

Dr. Mathias Winkler from the physics department:

"Weakly-bound Clusters studied by theory-assisted X-ray Photoelectron Spectroscopy"

Department of physics and applied theoretical chemistry.

Thursday 26.01.2017

Prof. Antonio Rizzo from Istituto per processi chimico-fisici (Pisa) :

"Electronic (mainly chiral) nonlinear spectroscopies: recent contributions of theory and computational science".

Thursday 26.01.2017

Prof. Antonio Rizzo from Istituto per processi chimico-fisici (Pisa) :

"Electronic (mainly chiral) nonlinear spectroscopies: recent contributions of theory and computational science".

Antonio Rizzo is a theoretical and computation chemist, his main research interests concern structural and response properties of atomic and molecular systems under intense laser pulses (http://h2.pi.ipcf.cnr.it/rizzo/ar.html). He is a senior research at the "Istituto per processi chimico-fisici" of the CNR (Consiglio nazionale delle ricerche) in Pisa.

Thursday 12.01.17

Dr. Anders Lervik

"Modelling of Alginate C-5 Epimerases"

Thursday 12.01.17

Dr. Anders Lervik

"Modelling of Alginate C-5 Epimerases"

QuantiTis group !

Wednesday 14.12.2016 at 15.30

Prof. Michele Cascella, University of Oslo.

"Multi-scale modelling of soft/biomatter - combining particles to fields”  

Wednesday 14.12.2016 at 15.30

Prof. Michele Cascella, University of Oslo.

"Multi-scale modelling of soft/biomatter - combining particles to fields”  

Department of Chemistry, University of Oslo.

Friday 16.12.2016 at 14.15

Dr. Fathollah Varnik, Ruhr-Universität Bochum, Germany.

"Lattice Boltzmann modelling of multiphase flows and its application to micro- and nanofluidics"

Friday 16.12.2016 at 14.15

Dr. Fathollah Varnik, Ruhr-Universität Bochum, Germany.

"Lattice Boltzmann modelling of multiphase flows and its application to micro- and nanofluidics"

In the past 25 years, the lattice Boltzmann method has evolved to a versatile and computationally powerful numerical tool to study various physical phenomena in fluids. In this talk, a short introduction to the basic foundations of the method shall be given. The method is then used to address interesting, still not fully resolved, fundamental problems such as the coalescence dynamics of two identical drops in the viscous dominated regime and the spreading of drops at the nanoscale, where thermal fluctuations play a major role for the spreading kinetics.

Monday 28.11.2016

Prof. Pietro Ballone: "Room Temperature Ionic Liquids: Computational Modelling and Neutron Scattering Measurements on Paradigmatic Organic Electrolytes".

Note: this seminar will be held at 14:15 !

Prof. Pietro Ballone: "Room Temperature Ionic Liquids: Computational Modelling and Neutron Scattering Measurements on Paradigmatic Organic Electrolytes".

Note: this seminar will be held at 14:15 !

A broad class of organic ionic materials whose melting point is below 100 ◦ C and collectively known as room temperature ionic liquids (RTILs) have received significant attention in recent years because of many potential applications, coupled to the promise of low environmental impact. More-over, RTILs represent remarkable examples of Coulomb fluids, whose equilibrium phases, transport properties and ionic conductivity in particular provide an unlimited playground for chemical physics investigations. I will present the results of a few studies of RTILs, using modelling and computer simulation, as well as neutron scattering measurements. I will focus, in particular, on the inter-action of RTILs with selected biomolecules, on the properties of bio-compatible RTILs based on amino acids, on the phases of magnetic ionic liquids, and on the glass transition in RTILs. I will also outline a few promising lines of development that I am exploring in my activity.

Thursday 27.10.2016

Nazila Yaghini from University of Amsterdam: "population balance modeling of molecular weight distribution in macromolecular structure".

Note: this seminar will be held at 14:15 !

Thursday 27.10.2016

Nazila Yaghini from University of Amsterdam: "population balance modeling of molecular weight distribution in macromolecular structure".

Note: this seminar will be held at 14:15 !

population

Thursday 20.10.2016

Christopher D. Daub: “Molecular reorientation in thermal and density gradients, solvation of Li+, and water-alcohol interactions.  Also known as: 3 years in Norway”

Note: this seminar will be held at 14:15 !

 

Thursday 20.10.2016

Christopher D. Daub: “Molecular reorientation in thermal and density gradients, solvation of Li+, and water-alcohol interactions.  Also known as: 3 years in Norway”

Note: this seminar will be held at 14:15 !

 

“Molecular reorientation in thermal and density gradients, solvation of Li+, and water-alcohol interactions.  Also known as: 3 years in Norway”

Thursday 22.09.2016

Signe Kjelstrup: "Thermal rectification. Facts or fiction?"

Thursday 22.09.2016

Signe Kjelstrup: "Thermal rectification. Facts or fiction?"
"Thermal rectification. Facts or fiction?"