Presentations

WP1

  • “Confined liquids studied by neutron diffraction” M. Falkowska (poster). Neutron and muon user meeting 2016, Warwick, UK. 26-­‐28 July 2016.
  • “Neutron diffraction -­‐ a tool for investigating heterogeneous catalytic processes”. M. Falkowska (poster). 6th EuCheMS Congress, Seville, Spain. 11-­‐15 September 2016. “Neutron diffraction -­‐ a tool for investigating catalytic processes”. M. Falkowska v(keynote). 2nd UK Catalysis Conference, Loughborough, UK. 6-­‐8 January 2016.
  • “Confined liquids studied by total neutron scattering” M. Falkowska (oral). 3 rd UK Catalysis Conference, Loughborough, UK. 4-­‐6 January 2017.
  • “ Structure of liquids in the MCM-­‐41 pores”. M. Falkowska (invited). The ISIS Disordered Materials Group meeting, Abingdon, UK. 14-­‐15 February 2017
  • “MOLECULAR STRUCTURE OF THE INTERFACE BETWEEN TWO IMMISCIBLE IONIC LIQUIDS” , Nora Moyano, National Meeting of Physical and Inorganic Chemistry, (XX CAFQI) – Villa Carlos Paz, Córdoba, Argentina,  18th May- 2017 .

WP2

  • “Design and Characterisation of Liquids with Permanent Microporosity”. Mario del Pópolo. Plenary talk. XIX Argentinian Conference of Physical and Inorganic Chemistry,Buenos Aires, Argentina, 12-­‐15 April 2015.
  • “Holy Ionic Liquids: Ions, O Where Art Thou?” Stephen Osborne. Poster, QUILL Meeting, QUB, 31 March 2015.
  • “Atomistic Simulation Centre: What Have We Been Up To?” Stephen Osborne. UKCP Consortium Meeting 2015, UCL, London, UK. 10 June 2015.
  • “Liquids with Permanent Microporosity”. Mario Del Pópolo, Seminar Series of Centro Atómico Constituyentes, Laboratorio TANDAR, Buenos Aires, Argentina. 30 October 2015.
  • “Porous liquids – a new phase for porous materials”. Stuart James. Pacifichem 2015, Honolulu, USA, 15-­‐10 December 2015.
  • “Physisorption of Gases into Porous Liquids”. Stephen Osborne. Contributed talk. 18 th Irish Atomistic Simulators Meeting, University College Dublin, Ireland. 13-­‐14 January 2016.
  • “Mechanochemical Synthesis and Porous Liquids”. Stuart James. 2015-­‐16 Peter Timms symposium, Bristol, UK. 25 May 2016.
  • “Liquids with permanent microporosity”. Mario del Pópolo (oral). 101 th Meeting of the
    Argentinian Physical Society, Tucumán, Argentina, 4 -­‐ 7 October 2016.
  • “Mechanochemistry and Porous Liquids”. Stuart James. 5th International Conference on Metal-­‐Organic Frameworks & Open Framework Compounds, Long Beach, USA. 11-­‐15 September 2016,
    7•
  • “Porous Liquids: An Overview”. Stephen Osborne. Group Seminar, UNCUYO, Mendoza, Argentina. 1 November 2016.
  • “Exploring Gas Absorption in a Type 2 Porous Liquid”, CCP5/NC8 Networking Event, Convent Bar, York, UK, 6 January 2017.

WP 3

  • Ab initio molecular dynamics study of a dye sensitized solar cell incorporating a room temperature ionic liquid as its electrolyte”. Aaron Byrne. 250 th American Chemical Society Meeting and Exhibition, Boston, USA. 16-­‐20 August 2015.
  • “Ab initio molecular dynamics study of a dye sensitized solar cell incorporating a room temperature ionic liquid as its electrolyte”. Aaron Byrne. Contributed poster. 18 th Irish Atomistic Simulators Meeting, 13-­‐14 January 2016, University College Dublin, Ireland.

WP4

  • “Nanoparticles for Thermal Energy Storage”. Dawn Thompson. Conference: How Will Energy Change The Future Landscape? QUB, 20 May 2015.
  • “Nanoparticles for Thermal Energy Storage”. Dawn Thompson. Offshore Energy and Storage Symposium, OSES, University of Edinburgh, 1-­‐3 July 2015.
  • “Nanoparticles for Thermal Energy Storage”. Dawn Thompson. European Materials Research Society (EMRS) Conference, Warsaw (Poland). 15-­‐18 September 2015. -­‐ Awarded prize
  • “Nanoparticles for Thermal Energy Storage”. Dawn Thompson. Poster presented within the School of Chemistry and Chemical Engineering at QUB -­‐ Awarded prize

WP5

  • “Pores Opening and Closing in Model Lipid Bilayers -­‐ A computational study”. Jesús M. López Martí. XIX Congreso Argentino de Fisicoquímica y Química Inorgánica. Buenos Aires, Argentina, 12-­‐15 April 2015.
  • “Enhanced molecular dynamics for membrane poration”. Jesús M. López Martí. V Congreso de Matemática Aplicada, Computacional e Industrial. Tandil, Argentina, 4-­‐6 May 2015.
  • “Thermodynamics of cell-­‐penetrating peptides translocation across lipid bilayers”. Matías Via. Latin American Crosstalk in Biophysics and Physiology. Salto, Uruguay, 26-­‐29 November 2015.
  • “Pore formation and lipid rearrangements during the translocation of CPP-­‐decorated nanoparticles across membranes”. Mario G. Del Pópolo. Latin American Crosstalk in Biophysics and Physiology. Salto, Uruguay, 26-­‐29 November 2015.
  • “Translocation of cell-­‐penetrating peptides across lipid bilayers”. Matías Via. XXIV Jornadas de Investigación y VI Jornadas de Posgrado de la UNCuyo, CICUNC-­‐Universidad Nacional de Cuyo, Mendoza, Argentina. 5-­‐8 April 2016.
  • “Cell-­‐penetrating-­‐peptide/Nanoparticle complex shows anisotropic charge regulation during membrane translocation”. Joaquín Klug (poster). Nanoparticles with Morphological and Functional anisotropy, Faraday Discussion, Royal Society of Chemistry, University of Strathclyde, Glasgow, UK. 4-­‐6 July 2016.
  • “Translocation of cell-­‐penetrating peptides across biomembranes”. Matías Via. VI Argentinian Meeting in Soft Matter Physics. Facultad de Matemáticas, Astronomía, Física y Computación (FAMAF), UNC, Córdoba, Argentina. 17-­‐19 August 2016.
  • “Pores nucleation and transport of functionalized nanoparticles across biomembranes”. Mario del Pópolo (oral). VI Argentinian Meeting in Soft Matter Physics, Facultad de Matemática, Astronomía y Física, Universidad Nacional de Córdoba, Argentina. 17-­‐19 August 2016.
  • “Molecular dynamics simulation of the translocation process of a cell-­‐penetrating-­‐peptide/nanoparticle complex through a lipid bilayer”. Joaquín Klug (oral). Molecular Spectroscopy Science Meeting, STFC, Cosener’s House, Abingdon, UK. 9-­‐10 November 2016.
  • “Interaction of cell penetrating peptides with model membranes”. Matías Via. IIILAFeBS, IX Ibero-­‐American Meeting in Biophysics & XLV SAB Annual Meeting, Tucumán, Argentina. 23-­‐25 November 2016.
  • March 17th 2017: ” Understanding nucleation: from atomic systems to molecular systems”. Dr. Gareth Tribello. Lecturer at the School of Chemistry and Chemical Engineering, Queen’s University of Belfast. (Aula 409 FCEN 14:30 hs)

WP6

  • “Understanding Mechanochemical Reactions at the Molecular Level: A Modelling Approach”, Michael Ferguson, Oral presentation at IHEM, UNCUYO, Mendoza, Argentina, 2015
  • “Understanding Mechanochemical Reactions at the Molecular Level: A Modelling Approach”. Michael Ferguson. Mech’chem -­‐ 2015 International Symposium on Mechanochemistry, Montpellier, France. 15-­‐17 Jul 2015.
  • “Understanding Mechanochemical Reactions at the Molecular Level: A Modelling Approach”. Michael Ferguson. Contributed talk. 18 th Irish Atomistic Simulators Meeting,13-­‐14 January 2016, University College Dublin, Ireland.
  • “Understanding Mechanochemical Reactions at the Molecular Level”, Michael Ferguson.
  • Poster presentation: XXIV Jornadas de Investigación y VI Jornadas de Posgrado, UNCUYO, Mendoza, Argentina. 5-­‐8 April 2016.
  • “Mechanochemical Synthesis and Porous Liquids”. Stuart James. 2015-­‐16 Peter Timms symposium, Bristol, UK. 25 May 2016.
  • “Mechanochemistry and Porous Liquids”. Stuart James. 5th International Conference on Metal-­‐Organic Frameworks & Open Framework Compounds, Long Beach, USA. 11-­‐15 September 2016,
  • “Understanding Mechanochemical Reactions at the Molecular Level”, Michael Ferguson. Poster presentation: ISIS Molecular Spectroscopy Science Meeting, Abingdon, UK. 9 November 2016.
  • “Order Parameters for Understanding mechanochemical crystallisation”, Silvina Moyano. Poster presentation: MDANSE 2016: Molecular (and Lattice) Dynamics to Analyse Neutron Scattering Experiments, Abingdon, UK. 10 November 2016.
    • May 8th 2017: ” Modificación de materiales nanoestructurados por irradiación o deformación mecánica “. Prof. Eduardo M. Bringa. Professor, Facultad de Ciencias Exactas y Naturales, Universidad Nacional de Cuyo, Mendoza, Argentina – Principal Researcher, CONICET, Argentina. Grupo de Simulaciones de Materiales, Astrofísica y Física (SiMAF), FCEN-UNCuyo.

 

LATEST PRESENTATIONS

   Prof Stuart L. James was a plenary speaker at the Physical Chemistry and Inorganic Chemistry National Meeting (XX CAFQI), where he spoke about his work in the fields of mechanochemical synthesis and porous liquids.

 
         MECHANOCHEMICAL SYNTHESIS:
         Mechanochemical synthesis involves initiating chemical reactions through the input of mechanical energy. It is of considerable and fundamental interest to understand how such reactions occur from a mechanistic point of view and to scale them up to commercial levels. It is attractive for industrial application since it can often be performed with no, or minimal, added solvent potentially providing cost savings and greater sustainability. The aspects briefly discussed included, mechanistic models, various types of synthesis, and the use of twin screw extrusion (TSE) techniques to scale-up mechanochemical synthesis on a continuous basis. The latter approach has enabled scale-up synth
 
         PhD thesis of Metal Organic Frameworks as commercialized by spin-out company MOF Technologies.
 
         References
    • 1. D. E. Crawford, J. Casaban, R. Haydon, N. Giri, T. McNally, S. L. James Chem. Sci. 2015, 6, 1645. 
    • 2. D. E. Crawford, C. K. G. Miskimmin, A. B. Albadarin, G. W alker, S. L. James Green Chem. 2017, DOI: 10.1039/C6GC03413F. 
 
         POROUS LIQUIDS:
         Permanent porosity is normally only associated with the solid state. Solids can support empty spaces due to their fixed, rigid structures. It is initially counter-intuitive that liquids, with their fluidic nature, could also support open cavities. However, with appropriate molecular design this can be achieved. Prof James presented his group’s recent work on the use of empty organic hosts dissolved, at very high concentration, in solvents which are too bulky to enter the host interiors. This approach provides porous liquid phases into which unusually, and interestingly, large amounts of gas can be dissolved due to the presence of empty pores. As well as fundamental considerations, some future perspectives for porous liquids were given.
 
         References: 
    • 1. N. O’Reilly, N. Giri, S. L. James, Chem. Eur. J. 2007, 13, 3020. 
    • 2. N. Giri, M. Del Pópolo, G. Melaugh, R. L. Greenaway, K. Rätzke, T. Koschine, L. Pison, M. F. Costa Gomes, A. I. Cooper, S. L. James, Nature 527, 216, 2015.
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         Dr. José Luis Borioni gave an oral presentation at the XX CAFQI national meeting, in the area of Theoretical and Computational Chemistry. He spoke about his work, performed in collaboration with Stephen J. Osborne of the Atomistic Simulation Centre, Queen’s University Belfast, on the simulation of porous liquids.
 
CENSANDO LA ESTRUCTURA DE LÍQUIDOS POROSOS MEDIANTE LA ABSORCIÓN SELECTIVA DE GASES
 
         El mayor desafío que enfrentan las sociedades industrializadas radica en afianzar su desarrollo sobre bases tecnológicas sustentables. Específicamente, en química esta sustentabilidad impone una demanda creciente de mejores catalizadores, solventes y materiales capaces de almacenar distintos tipos de sustancias. Los sólidos nano-porosos, tales como las zeolitas y las redes metal-orgánicas, han cubierto gran parte de estas necesidades.1 En los últimos años, ha surgido el concepto de líquidos porosos (LPs); materiales con posibilidades de suplir algunas de las demandas mencionadas. Los LPs presentan la característica estructural de poseer cavidades persistentes que pueden alojar moléculas huespedes.2 
         El presente trabajo tiene como objetivo investigar, mediante simulaciones computacionales, la solubilidad de gases de distinto tamaño molecular en líquidos porosos. Además, se pretende determinar factores de estructura estáticos para los LPs saturados con gas, a fin de asistir en la interpretación de espectros de difracción de neutrones. En primera instancia, se estudió la termodinámica de disolución de H2, CH4, C2H6, C3H8 y C4H10 en LPs, empleando para ello simulaciones de Monte Carlo Gran Canónico (GCMC) a distintas presiones (0,5; 1 y 2 atm). Se observó que la solubilidad incrementa con el volumen molecular del gas, ya que a mayor tamaño de la molécula huésped, más efectivas son las interacciones de van der Waals con el LP.
         Paralelamente, se utilizaron simulaciones de Dinámica Molecular para calcular factores de estructura en LP cargados con gases a distintas concentraciones. Los resultados obtenidos sugieren que la presencia de gases disueltos altera significativamente el contraste en los factores de estructura del líquido, observación que podría ser explotada para investigar la estructura de los LPs mediante experimentos de difracción de neutrones. 
 
          References: 
    • 1. Slater, A. G.; Cooper, A. I. Science 2015, 348, 8075.
    • 2. Giri, N.; Del Pópolo, M. G.; Melaugh, G.; Ratzke, K.; Koschine, T.; Costa Gomes, M.; Pison, L.; Cooper, A. I.; James, S. L. Nature, 2015, 527, 216-220.
 
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         PhD student Nora Moyano, gave an oral presentation at the XX CAFQI national meeting, in the area of electrochemistry. She spoke about her work on the simulation of ionic liquids.
 

    MOLECULAR STRUCTURE OF THE INTERFACE BETWEEN TWO IMMISCIBLE IONIC LIQUIDS

    Moyano, Nora A. E.; Klug, Joaquín; Millán, Daniel y Del Pópolo, Mario G.

    The interface between two immiscible ionic liquids, IIL, offers the possibility of exploring phenomena of electrocapillarity in systems in which the distribution of electric charge shows significant deviations with respect to what is observed in interfaces between electrolytic solutions. Currently, very little is known about the molecular structure of the interfaces between IIL. Besides there are no models describing the relationship between surface tension and electrostatic potential at the interface. 
 
    Molecular Dynamics simulations were used to characterise the structure and electrocapillary behaviour of the interface between the ionic liquids 1-ethyl-3-methylimidazolium chloride ([emim] [Cl]) and trihexyltetradecylphosphonium chloride ([P6,6, 6,14] [Cl]). The distribution and orientation of each ionic species along the perpendicular direction to the interface, z, and the electric charge density and the corresponding electrostatic potential profile, were studied. The simulations were carried out under conditions of constant surface tension, which allowed to establish an empirical relationship between voltage and potential at the interface. The surface tension shows a non-monotonic dependence with the potential difference across the interface, which also suggests significant deviations from the behaviour of an ideally polarizable interface.
Póster Oral. Jueves 18 de mayo. Hora: 16.10 – 17.10 hs.