560 60 10207 2 30150 document 10207 EMT High-Pressure Repository.zip application/zip 3f23e75955b1c16d05f62357832daa7d MD5 11798899 2019-01-24 10:07:04 https://researchdata.bath.ac.uk/560/1/EMT%20High-Pressure%20Repository.zip 560 1 1 application/zip other en public cc_by

EMT High-Pressure Repository.zip

data 10208 2 30165 document 10208 readme.txt text/plain f26dfc03aa2c884a5798a6b828c5d592 MD5 6637 2019-01-24 10:27:42 https://researchdata.bath.ac.uk/560/2/readme.txt 560 2 2 text/plain other en public cc_by

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documentation 10209 1 30168 document 10209 indexcodes.txt text/plain 8cabff70acd8a5aa6c2ff9f5e48414ca MD5 2283 2019-01-24 10:37:07 https://researchdata.bath.ac.uk/560/3/indexcodes.txt 560 3 3 text/plain other Generate index codes conversion from other to indexcodes en public

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http://eprints.org/relation/isVersionOf https://researchdata.bath.ac.uk/id/document/10208 http://eprints.org/relation/isVolatileVersionOf https://researchdata.bath.ac.uk/id/document/10208 http://eprints.org/relation/isIndexCodesVersionOf https://researchdata.bath.ac.uk/id/document/10208 archive 5986 disk0/00/00/05/60 2019-04-24 15:27:39 2024-07-18 12:31:46 2019-04-24 15:27:39 data_collection show Nearchou Antony A.Nearchou@bath.ac.uk University of Bath TRUE Cornelius Mero-Lee meroleecornelius@gmail.com University of the Western Cape FALSE Skelton Jonathan J.M.Skelton@bath.ac.uk 0000-0002-0395-1202 University of Bath FALSE Other Jones Zöe zlj20@bath.ac.uk University of Bath Other Cairns Andrew 0000-0003-4951-4937 Imperial College London Other Collings Ines ines.collings@esrf.fr 0000-0002-9851-2615 European Synchrotron Radiation Facility ProjectLeader Raithby Paul P.R.Raithby@bath.ac.uk 0000-0002-2944-0662 University of Bath Other Wells Stephen S.A.Wells@bath.ac.uk 0000-0002-3920-3644 University of Bath ProjectLeader Sartbaeva Asel A.Sartbaeva@bath.ac.uk 0000-0003-1017-0161 University of Bath CG0020 EV0100 GE0030 GE0040 dept_chem_eng dept_chem zeolite, framework materials, EMC-2, crystallisation, EMT, FAU, high pressure, X-ray diffraction, DFT, flexibility window, compressibility, lattice dynamics The relevant article and dataset include the flexibility window of the EMT framework (filled and empty) simulated using the GASP software. These geometric simulations have been performed previously, and are referenced in "Methodology link" below. A collection of the data used, and reported in the article "Intrinsic flexibility of the EMT zeolite framework under pressure". This includes high pressure powder X-ray diffraction data collected on the ID15B and ID27 beamlines at the European Synchrotron Radiation Facility (ESRF). It also includes the data from first-principles comparative DFT and lattice-dynamics calculations to calculate the lattice energy and vibrational entropy of the EMT and FAU frameworks. The purpose of this research was to gain a more coherent understanding as to the role of the organic additive 18-crown-6 ether to differentiate between synthesis of EMT and FAU-type zeolites. From the results, it is demonstrated that the 18-crown-6 ether molecule plays a crucial role in the free-energy of crystallisation, driving the framework assembly process towards the EMT topology. 2019-02-12 University of Bath public RightsHolder University of Bath Engineering and Physical Sciences Research Council https://doi.org/10.13039/501100000266 EP/K004956/1 Applying Long-Lived Metastable States in Switchable Functionality via Kinetic Control of Molecular Assembly - a Programme in Functional Materials Engineering and Physical Sciences Research Council https://doi.org/10.13039/501100000266 EP/P007821/1 Multiscale Tuning of Interfaces and Surfaces for Energy Applications Engineering and Physical Sciences Research Council https://doi.org/10.13039/501100000266 EP/L000202/1 Materials Chemistry High End Computing Consortium Royal Society https://doi.org/10.13039/501100000288 UF090287 Royal Society University Research Fellowship (Asel Sartbaeva) Royal Society https://doi.org/10.13039/501100000288 UF140623 Royal Society University Research Fellowship (Asel Sartbaeva) – Renewal cent_nan cent_sus_tech The high pressure X-ray diffraction data within this archive was collected on the ID15B and ID27 beamlines at the European Synchrotron Radiation Facility (ESRF) in Grenoble, France. The data collection process was as follows: The samples were first loaded into diamond-anvil cells (DACs), suspending in a non-penetrating pressure-transmitting medium (PTM) alongside a ruby chip. On the ID15B beamline, the PTM used was Daphne 7373 oil, the incident X-ray radiation was of wavelength 0.4113 A (Angstroms), and calibrations were performed using silicon. As for the ID27 beamline, the PTM used was silicone oil, the incident X-ray radiation of wavelength 0.3738 A, and calibrations performed with cerium dioxide (CeO2). The DAC pressure was increased in gradual steps, with three 2D diffraction images taken at each pressure step. The pressure was recorded by exciting the ruby chip with a laser and determining the shift of the R1 emission line. The pressure was recorded before and after each pressure point, with an average calculated. The sample was compressed until pressure-induced amorphisation was seen to be imminent. Following this the samples were decompressed to ambient conditions, with several diffraction images taken during the this cycle. Concerning the computational modelling, density-functional theory (DFT) calculations were performed on the empty FAU and EMT framework structures using the plane-wave pseudopotential code VASP. The PBEsol generalised-gradient approximation functional, including the semi-empirical DFT-D3 dispersion correction (PBEsol+D3) were used to determine the quantum-mechanical exchange and correlation. Plane-wave basis augmented-wave (PAW) pseudopotentials of the O 2s/2p and Si 3s/3p electrons in the valence shells were used to represent the electronic structures of the relevant atoms. The PAW projection was performed in real space, and the structures fully optimised. The influence of solvent molecules occupying the framework cages was calculated using the implicit-solvent VASPsol model. Bulk moduli was obtained by compressing/expanding the optimised structures by 1% volume increments, and re-optimising at fixed volumes before fitting the energy/volume curves to the Birch-Murnaghan equations of state. Lattice-dynamics calculations were performed on the optimised structures using the Phonopy package, with a finite-displacement step size of 10^-2 A. To calculate the phonon density of states (DoS) curves, the phonon frequencies were interpolated onto a regular Γ-centered grid of q-points, with 24x24x24 subdivisions. The simulated infrared spectra were calculated using the density-functional perturbation theory (DEPT) routines in VASP, within the open-source SpectroscoPy package. Calculations of the phonon frequencies, elastic constants and Born changes, the PAW projection was applied in reciprocal space. Before analysis of the high-pressure diffraction data, the 2D diffraction images were processed in the following way. The three images taken at each pressure point were averaged using the FIT2D software, producing an average image. The area of the 2D image was subsequently integrated over in the Dioptas software, to produce a 1D diffraction pattern. This produced the .xy files found in this archive. The .xy files were used in the TOPAS Academic software using Pawley refinements in order to calculate the unit cell parameters at each pressure point. First the refinement at ambient conditions was performed, with subsequent refinements performed using the Batch mode. In this mode, the refinement process is iterative, meaning the input structure for each pressure point is the output from the automated refinement from the previous pressure point. For both the filled and empty zeolite EMC-2 samples the P63/mmc space group was used in the Pawley refinements. The bulk moduli were determined using the PASCal webtool, using data within the 0-2.2 GPa range. The data was fit to the 2nd order Birch-Murnaghan equation of state, weighted using the estimated 0.1 GPa pressure error within the DACs. https://doi.org/10.1107/S2052520615018739 2016-01-01 2018-07-31 en 1 10.15125/BATH-00560 https://doi.org/10.3390/molecules24030641 pub https://github.com/JMSkelton/Phonopy-Spectroscopy data https://www.vasp.at/wiki/index.php/The_VASP_Manual website https://jp-minerals.org/vesta/en/ website https://phonopy.github.io/phonopy/ website open