Proceedings of the Molecular Spectroscopy Science Meeting 2015

Antonio Romerosa

doi:10.5286/RALTR.2015003

Proceedings of the Molecular Spectroscopy Science Meeting 2015

Antonio Romerosa

2015

https://doi.org/10.5286/RALTR.2015003

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Chair: Prof. Joel Mesot (Director, Paul Scherrer Institute, Switzerland) Committee: Prof. Sine Larsen (Copenhagen), Prof. Thomas Schulthess (ETH Zurich), Dr. Mike Rowe (NIST Washington), Prof. Mike Klein (Philadelphia), Prof. Richard Jones (Sheffiel

Professor C.N.R. Rao, FRS, Chair of India’s Nano Mission and Professor Robert McGreevy at ISIS earlier this month.

Installation of Ar tanks to reduce scatter

First call for proposals, deadline 31 Oct 2014 Part-funding of studentships Must have a facility development component

Diffraction, Spectroscopy, Magnetism, Modelling and Theory

ISIS Molecular Spectroscopy Science Meeting The Cosener’s House, 29-30 January 2015

International Review - TOSCA (with MAPS & MARD epubs.stfc.ac.uk/work/1 1216706

1 Situ, Operando & Simultaneous Techniques

*Y iel (wt%)=(dry carbon weigh/ precursor weigh)*100

*Yiel (wt%)=(dry carbon weigh/ precursor weigh)* 100 *Yiel (wt%)=(dry carbon weigh/ precursor weigh)* 100

Immersion calorimetry into different liquids

J. Silvestre-Albero et al. ChemComm 47, 6840-6842 (2011 Carbon molecular sieves vs. MOFs materials

J. Silvestre-Albero et al. ChemComm 47, 6840-6842 (2011) Regeneration of the carbon molecular sieves

M. Casco etal., Chem. Mater. DOI: 10.1021/cm5042524 (2015)

Rutherford Appleton Laboratory - ISIS (UK)

A large family of different types of fuel cells has been developed - here are a few examples from Wikipedia

ILL methods at the ILL: Figure replotted and modified after Jobic, et al, Microporous and Mesoporous Materials (2007,

“Long-range” diffusion constant obtained from different methods

Figure 1 | Proton trapping in BYZ20. a, Long-range proton diffusivity exhibits downward curvature, as expressed in equation (3) (red line) with parameters given in Table 1. Red circles and triangles denote, respectively, the proton diffusivity and the ambipolar diffusivity between proton and deuterium determined by a.c. impedance spectroscopy (ACIS). The trap-free proton diffusivity calculated from the proton-dopant association (trapping) model (blue line) matches that determined from a neutron spin-echo (NSE) experiment (blue open circles"). b, Apparent activation energies for proton diffusion and constant activation energy for association-free proton diffusion. ¢, Trapped and trap-free proton concentrations computed from the proton-dopant association model, equation (2) and the experimentally measured total proton concentration (see Supplementary Information for full description of analysis methodology). Proton trapping in BaZrg gZrg 03H, >

Luminescence emission spectrum Haro-Gonzales, Karlsson, Bettinelli et al., Solid State lonics 247-248 (2013) 94-97 Luminescence spectroscopy of Eu** in BaZrg 9¥o 999EUo,99103Ho 1

Literature data over proton conductivities Strong Raman bands reveal local structural distortions

Karlsson etal., Chem. Mater. 20 (2008) 3480

Fourier density maps at cuts of z = 0, showing missing positive scattering density attributed to D

Neutron diffraction on hydrated Baln,Zr,_,O3_,/> (x = 0.50) Inelastic neutron scattering (O-H wag region)

on) Infrared spectroscopy (O-H stretch modes)

Work in progress / L. Mazzei, S. F. Parker, D. T. Adroja, M. Karlsson

Low-frequency bands - fundamentals or not?

Preliminary analysis of the spectra suggests:

Recent INS (Merlin) results on hydrated Baln,Zr, ,O3_,;> (x = 0.50)

Centre of mass distributions for butane (blue) and Methane (green) in silicalite

Track the time evolution of a system by numerically solving the equations of motion for each particle (having chosen model carefully)

Angw Chem Int Ed 52, 5085-8 (2013) Experimental barrier: 50 +3 meV Friction coefficient, n =2.0 ps Pyrrole/Cu(111) — quantum influences ‘,> H

Aromatic adsorbates — benchmarking vdW DFT

>Assembly of nanoparticles at fluid interface induced by capillary interactions

*FB, Chacon, Tarazona & Tay, Phys. Rev. Lett. *FB, Chacon & Tarazona, Phys. Chem. Chem. Phys.

*Armstrong and FB, J. Chem. Phys. (2013) - SPC/E water *Romer, Lervik and FB, J. Chem. Phys. (2012) * Thermostats

Neutron Spectroscopy of Framework Materials

Ice V / XIll phase transition at ambient pressure

T. F. Whale, S.J. Clark, J. L. Finney, C.G. Salzmann, J. Raman Spectrosc., 44 (2013) 290

T. L. Malkin, B. J. Murray, A. V. Brukhno, J. Anwar, C. G. Salzmann, Proc. Natl. Acad. Sci. USA, 109 (2012) 1041-1045

)IFFaX (Treacy etal.) ina least-square environment

P-(zero order)=0.72, @(1st order)=0.677, (2nd order)=0.670

T. L. Malkin, B. J. Murray, C. G. Salzmann V. Molinero, S.J . Pickering, T. F. Whale, accepted

B.J. Murray, C. G. Salzmann, A.J. Heymsfield, S. Dobbie, R. R. Neely, C.J. Cox, submitted Tendency to stay in cubic or hexagonal sequences Still a long way to perfect ice Ic!

Fic. 3, Examples of trigonal ice crystal shapes observed in the cirrus layer.

B.J. Murray, C. G. Salzmann, A.J. Heymsfield, S. Dobbie, R. R. Neely, C.J. Cox, submitted

Subtle structural differences and local density fluctuations in the ice | family beyond the first coordination shell. The spectroscopic signature of stacking disorder in ice

ew technique available for characterising ice Isd in the lab but also for remote or even telescopic applications. Correlations with results from other techniques

Structural relaxation of low-density amorphous ice

J.J. Shephard, }.S.0O. Evans, C. G. Salzmann, J. Phys. Chem. Lett., 4 (2013) 3672-3676

Decoupled (OD) stretching modes of ASW (FT-IR) J.J. Shephard,}.S.O. Evans, C.G. Salzmann, J. Phys. Chem. Lett., 4 (2013) 3672-3676 Leeds

Potential energy surface of the proton along the OH bond in ice Square modulus of the proton wave function Momentum distribution of the proton is a probe of the local environment ....

..or a probe of the force acting on the proton

How to measure momentum distributions using the VESUVIO spectrometer at ISIS

How to measure momentum distributions using the VESUVIO spectrometer at ISIS-II Note: in real experiments there is an additional broadening due to resolution and smal deviations from the purely “impulsive “ regime

Compton profile of Na; p- resolution=13% S. Huotari et al, PRL 105, 086403 (2010) Protons, using VESUVIO at ISIS Electrons, using ID16 at ESRF How do we measure momentum distributions and kinetic energies of..?

The shapes at two temperatures (180 K — protein does not work ) and (290 K protein works) have the same area, same center, same variance (<Ek>), but — different underlying potentials... The shapes of Neutron Compton profiles is directly related to potential and mean force These curve shapes look very different but have the same area, same center, same width (variance--- <Ek>)

Determine o and <Ek> by numerical integration Two samples of ice at the same temperature, one doped with KOH 0.01 mol/| Shape analysis -non parametric way:

Kimberly Kurtis, School of Civil Engineering Georgia Institute of Technology Atlanta, Georgia

NIST model - Fraction of connected capillary pores. Bentz and Garboczi, Cem. and Conc. Res. 21,325 (1991).

White spheres are hydrogen atoms, red are water oxygen, purple are layer oxygen, green are silicon, light blue are layer calcium, and yellow are interlayer calcium. Water molecules are highlighted with a larger size compared to the other elements in the model.

Neutrons tomography Benedict Lenhoff, BSc thesis, Johan Jacobsen, Solveig Hedal and Casper Madsen MSc thesis

Why are MOFs important: What are Metal-Organic Frameworks?

Synchrotron Infrared (IR) Spectroscopy Inelastic Neutron Scattering (INS)

¢ Shows possible phase transition, with the same deformed 6MR as ZIF-7-Ill.

‘Department of Engineering Science, University of Oxford, Department of Chemistry, University of Turin

‘Department of Engineering Science, University of Oxford, "ISIS Facility, Rutherford Appleton Laboratory, 3Diamond Light Source, Harwel Campus, “Department of Chemistry, University of Turin, Department of Materials Science and Metallurgy, University of Cambridge. M. R. Ryder,’” B. Civalleri,* T. D. Bennett,> S. Henke,> S. Rudic,” Terahertz Vibrations in Metal-Organic Frameworks: From Gate-O pening Phenomenon to Shear-Driven Structural Instability

Our work shows, for the first time, that collective vibrations and low-energy THz modes offer insights into many possible and competing pathways governing unique physical mechanisms in ZIFs, including gate-opening and breathing phenomena, phase transitions, and onset of shear-induced structural instabilities. The results are very promising as a selection of these physical phenomena have recently been observed experimentally, confirming the validity and robustness of ow computational approach. The methodologies being developed here can be employed for studying other families of MOFs and associated framework materials, especially for predicting and tuning their multifunctional properties central to emerging technological applications [2].

Technical details: L.C. Pardo et al. Phys. Rev. E. 84, 046711 (2011); L.C Pardo et al. J. Phys.: Conf: Ser. 325, 012006 (2011) Real data fits: The program has been already used in many application ranging from astronomy (G. Sala et al.The Astrophysical Journal, 752:158, 2012), to QENS data (M. Rovira-Esteva et al. Phys. Rev. B_ 81(9) 092202, 2010), diffraction (M. Rovira-Esteva et al. Phys. Rev. B 84, 064202, 2011) or dielectric spectroscopy (J. C. Martinez et al. J. Phys. Chem. B 114 6099, 2010)

‘aculty of Engineering and the Environment, University of Southampton, Highfield, Southampton, $017 1BJ, UK; * SIS Facility, STFC Rutherford Appleton Laboratory, Chilton, Didoot Oxon OX11 0QX, UK XinLieo!, LinaChi!, Stewart E Parker, Martin, 0, Jones’, Zheng Jiang!* Application of indastic neutron scattering to studies of CO, reforming of methane over bimetallic Ni-Co/AL O,catalyst

INS spectra of cyclopentanone solutions in CCl,. The bands marked with arrows present concentration-dependent intensities, an effect ascribed to the presence of a sel! equilibrium based on C-H---O hydrogen bonds. sociation The Raman spectrum of cyclopentanone, in the carbonyl stretching mode (vC=O) region, presents a band envelope composed of twe individual bands. The presence of this pair of bands can be interpreted in terms of a intermolecular association through hydrogen-bondin; to the carbonyl oxygen atom. The higher wavenumber band component is assigned to the free carbonyl group, and the lower wavenumbe band component is assigned to the hydrogen bonded carbonyl group.

lonic liquids are of interest to chemistry and material sciences because of their designer properties. Protonated ionic liquids (PILs) are excellent proton carriers in fuel cell electrolytes. PILs are formed by the transfer of a proton from a Brgnsted acid to a Brgnsted base, which means they have a proton available for the formation of hydrogen bonding. Hydrogen bond is a strong directional inductor compared to the interaction of other forces, as Van der Waals interactions, and it has a high relevance in ionic liquid features. But, there is a lacuna in our knowledge of these compounds. In order to separate out different types of molecular motion and understand the contribution of individual hydrogen groups on the N and C atoms, we have studied the proton transfer in a structurally simples alkylammonium nitrate ionic liquids, [CH;NH,][NO;] and [(CH,),NH,][NO,] and the partially deuteriated analogues, [CH,;ND3][NO,] and [(CH3),ND,][NO,].

| have submitted a proposal following the results discussed in this poster . Aim of this proposal is to perform a temperature dependent QENS study of ethylammonium nitrate and its partially deuteriated analogue ([Et,NH,][NO,]), which will permit to characterise the classical hopping mechanism in the picosecond time domain.

The MCL is part of the ISIS support lab team to provide support for beamline experiments. The Materials Characterisation Laboratory boasts a wide range of instrumentation, detailed below, for determining sample structure, screening and purity, as well as studying physical properties of materials. For more information or to book instrument time please contact Lab Manager Dr Gavin Stenning directly on gavin.stenning@stfc.ac.uk

Hiden Isochema IGA - The hydrogen and catalysis lab at ISIS offers a range of equipment optimised for the study of hydrogen storage materials and catalysts. It features appropriate ventilation for working with pressurised H, gas and other flammabl gasses. Instrumentation is available to characterise H, storage materials including adsorption and desorption isotherms, porosity measurements and H, uptake. Spectroscopic equipment is also available for sample characterisation. For more information please contact Dr James Taylor (james.taylor@stfc.ac.uk).

ISIS Molecular Spectroscopy Science Meeting, 29th & 30th January 2015, The Cosener’s House, Abingdor J.P. de Vicente1.2, F. Demmels, F. Sordo12, F. Fernandez-Alonso? Implementation of a Silicon Energy Analyser on McStas: The Way Forward for OSIRIS

Figure 1 (a) Density and (b) radial distribution functions, G(r), of LDA, UHDA and vHDA. Adapted from Loerting et. al.. [3] and Salzmann et al.. [5] | acob |. Shephard!, A. Parmentier,2 G. Romanelli,2 R. Senesi,? C. Andreani,? Christoph G. Salzmann 1 Department of Chemistry, University College London, London, UK, email: c.salzmann@ ucl.ac.uk 2 Department of Physics and NAST Centre, University of Rome Tor Vergata, Rome, Italy

The above figure shows the NEMD simulation setup we employ, whereby the regions shown in red and blue are subjected to velocity rescaling to enforce a “hot” and “cold” temperature respectively, thus driving the system into a steady state temperature gradient. Microscopic interpretation As advances in technology push the scales of electronic devices to ever smaller domains, it has become of great importance to understand heat transport at small scales in an effort to manage the waste heat produced by such devices. Water is a working fluid in not many industrial processes and so understanding its thermal properties is of particular interest. We employ both non-equilibrium molecular dynamics (NEMD) and equilibrium Green-Kubo, simulations in order to investigate the particularly novel phenomena of thermo-orientation, which has been shown to be present in both polar and non-polar fluids(1),(2).

(Leff) The electric field as a function of temperature gradient for temperatures; 500 K, 575 K, 650 K, 725 K, 800 K and 1000 K.

(Bottom left) The Fourier transform of the heat-flux auto-correlation (solid lines), polarisation auto-correlation (dashed lines) and the total overlap of the two functions as a function of temperature (inset figure).

We have used the TIP4P/Ice? water model to study the thermal conductivity (TC) of Ice Ih, VI, VIl and a high pressure plastic phase (Fig.1). We use two approaches to compute the thermal conductivity; Equilibrium Molecular Dynamics (Green-Kubo method) and Non-Equilibrium Molecular Dynamics. We report results of the vibrational density of states, which provide a direct link to experiments, and highlights the different vibrational behaviour of the ice phases investigated here. Our results show that state of the art classical models strongly underestimate the thermal conductivity of the phases investigated here, except for ice VI, where we find guantitative agreement with exnverimental data. CONCLUSIONS 1) Rigid non-polarizable models underpredict the TC of ice Ih and ice VII 2) The computed TC for ice VI agrees with available experimental data 3) Our results show qualitative agreement with available experimental data in low energy transfe' region 4) The thermal conductivity of ice VII and plastic ice is very similar. This result suggests that hydrogen bonding does no play a significant role in determining the TC of high pressure phases.

Going beyond lithium: simultaneous NMDs of H, C and O in the squaric acid across the order-disorder phase transition at T=373K 'School of Science and Technology, Nottingham Trent University, Nottingham NGI1 8NS, United Kingdom ISIS Facility, Rutherford Appleton Laboratory, Chilton, Didcot, Oxfordshire OX11 OQX, United Kingdom * e-mail: matthew.krzystyniak@stfc.ac.uk

Figure 6: SAXS (circles) and SANS (triangles) profiles from TiC-CDCs chlorinated at different temperatures; 600°C (blue), 800°C (red) and 900°C (black). Solid lines are best fit to the Gibaud model, which takes into account macro and micropore radius. ‘igure 4: Nitrogen sorption isotherms for TiC-CDC samples. Figure 5: Pore size distributions (PSD) obtained by application of the NLDFT (left) and DFT (right) pore filling model. Markers are hollow for adsorption branches and solid for \olume-weighted average pore size was calculated from pore size distributions. Deviations of average pore size lesorption branches. between the different models (NLDFT and DFT) was evident.

The L] in Brenner-Stuart requires a long range interaction (Verlet cut of 4.7 0) to obtain smooth barrier and even so the barrier is about an order of magnitude lower !!! Comparison with classical simulation using the empirical Brenner-Stuart potentials The strong indications of the untapped potential of Carbon-based nanostructured materials as next-generation sorbents come mainly from simulation and theoretical work [1]. Dispersive interactions among the various carbon nanostructures (graphene, nanotubes, etc) as well as with guest molecules (H2, C02, etc) are at the core of the relevant physical mechanisms involved. However, the vast majority of the “in-silico” studies rely on effective pairwise descriptions of the dispersive forces (Lennard- J ones). Recent developments of new van-der-Waals DFT functionals [2] provide a convenient starting point to attain a more accurate representation. By making recourse of the SCARF-RAL cluster we have calculated the energy barriers involved in a specific type of stacking fault in graphite using a dispersive DFT functional. The calculations agree well with the experimental data but, the comparison with the standard pairwise potential calculations reveals a discrepancy of an order of magnitude. We show here our ongoing study of the limits as well as of possible improvements of classical pairwise modelisations of the interlayer interactions. R. Fernandez-Perea!, C. Cabrillo?, S. Mukhopadhyay2, F. Fernandez-Alonso2, and F. J. Bermejo! nstituto de Estructura de la Materia, IEM-CSIC, Serrano 123, 28006 Madrid, ISIS Pulsed Neutron and Muon Source, RAL, Chilton, Didcot, Oxfordshire 0X11 0QX, United Kingc Towards a better modelisation of carbon-based nanomaterials

Conclusions: bibiliogratia: [1] S. Patchkovskii et al., Proc. Nat. Acad. Sci. (USA) 102, 10439 (2005); G. Mpourmpakis, E. Tylianakis and G. E. Froudakis, Nanoletters 7, 1893 (2007); G. K. Dimitrakis, E. Tylianakis and G. E. Froudakis, Nanoletters 8, 3166 (2008); Y.F. Zhao et al., Phys. Rev. B 78, 144102 (2008); S.S. Han, Chem. Comm. 36, 5427 (2009); Z.M. Ao etal., Solid State Comm. 149, 1363 (2009); Tylianakis and G.E. Froudakis, |. Phys. Chem. Lett 1, 2459 (2010). [2] Graziano etal.,). Phys.: Condens. Matter 24 424216 (2012) [3].R.B.Telling and M.|. Philosophical Magazine Letters 83, 411 (2003)

that in ordinary Portland cement. Barroso-Bujans et al., ACS Macro Letters 1, 550 (2012)

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