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Data for publication: A Neutron Diffraction Study of the Electrochemical Double Layer Capacitor Electrolyte Tetrapropylammonium Bromide in Acetonitrile

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Change log


Humphreys, Elizabeth K. 
Allan, Phoebe K. 
Welbourn, Rebecca J. L. 
Youngs, Tristan G. A. 
Soper, Alan K. 


Gudrun setup files: input files for generating r-space structural data from raw diffraction data files for EPSR simulations: - .jmol, .mol and .ato files for template molecules for making simulation boxes - .ato files for simulation boxes - .NWTS and .NWTStot.wts files for describing isotopic compositions for generating q-space and r-space functions from simulation boxes - .epsr.inp files for describing simulation running details - .mint01 files q-space function generated from experimental data using Gudrun, used to compare functions generated from simulation boxes to measured data EPSR - solution cluster calcs: spreadsheet detailing probability of ion clusters of all possible sizes Raw diffraction data is not included as this can be retrieved from the ISIS Facility data repository. Raw data is under ISIS experiment RB1300029.


Software / Usage instructions

Software: Gudrun; EPSR, Microsoft excel Files uploaded together in a .zip file. File formats: -Gudrun setup files *.txt -EPSR files *.jmol, *.mol, *.ato, *.NWTS, *.NWTStot.wts, *.EPSR.inp, *.mint Excel: -*.xls


Neutron diffraction, total scattering, Gudrun, EPSR


University of Cambridge
This work was supported by the ERC [grant number ERC-2009-AdG-247411] and the Oppenheimer Fellowship, Gonville and Caius College Junior Research Fellowship.