Dataset for "A classical molecular dynamics study into the effect of Si/Al ratio and silanol nest defects on water diffusion in zeolite HY"

1015 253 15060 3 47809 document 15060 05wtpc.zip application/zip a95d32c9fd9d5e9cd24f3b68f5653910 MD5 5691348781 2021-07-01 06:13:24 https://researchdata.bath.ac.uk/1015/53/05wtpc.zip 1015 53 53 application/zip other Data relating to a water loading of 5 wt% en public cc_by

05wtpc.zip

data 15061 3 47811 document 15061 10wtpc.zip application/zip fca959fb249543337b567ffead9e53e4 MD5 5112001950 2021-07-01 06:14:21 https://researchdata.bath.ac.uk/1015/54/10wtpc.zip 1015 54 54 application/zip other Data relating to a water loading of 10 wt% en public cc_by

10wtpc.zip

data 15062 3 47813 document 15062 18wtpc.zip application/zip 5454b584d52cd59ef1c30d4098d3844b MD5 6101530060 2021-07-01 06:15:16 https://researchdata.bath.ac.uk/1015/55/18wtpc.zip 1015 55 55 application/zip other Data relating to a water loading of 18 wt% en public cc_by

18wtpc.zip

data 15063 3 47815 document 15063 33wtpc.zip application/zip 1b3ba5c60eab490db399423d82755bb9 MD5 8141212425 2021-07-01 06:16:25 https://researchdata.bath.ac.uk/1015/56/33wtpc.zip 1015 56 56 application/zip other Data relating to a water loading of 33 wt% en public cc_by

33wtpc.zip

data archive 11046 disk0/00/00/10/15 2022-10-19 09:32:36 2024-07-15 10:59:44 2022-10-19 09:32:36 data_collection show Porter Alexander ap2110@bath.ac.uk 0000-0003-3541-4441 University of Bath FALSE O'Malley Alexander A.O'Malley@bath.ac.uk 0000-0002-6221-4333 University of Bath TRUE Dataset for "A classical molecular dynamics study into the effect of Si/Al ratio and silanol nest defects on water diffusion in zeolite HY" CA0040 GE0030 dept_chem zeolite, water, molecular dynamics, simulation, faujasite This dataset relates to 2 ns molecular dynamics simulations of water in zeolite HY at loadings of 5–33 wt%, in systems with Si/Al ratios ranging from 5 to fully siliceous. Included are the input and output files of the simulations, carried out using DLPLOY 4, needed to reproduce all data and analysis in the publication "A classical molecular dynamics study into the effect of Si/Al ratio and silanol nest defects on water diffusion in zeolite HY". 2021-05-19 University of Bath public RightsHolder University of Bath Engineering and Physical Sciences Research Council https://doi.org/10.13039/501100000266 EP/R513155/1 DTP 2018-19 University of Bath Roger and Sue Whorrod Whorrod Research Fellowship cent_sus_tech Molecular dynamics simulations were carried out using the DLPOLY 4 code to generate atomic positions of water over a 2 ns simulation. Further methodological details may be found in the Computational Methods section of the associated manuscript. DLPOLY 4 code was used to generate the data (https://www.scd.stfc.ac.uk/Pages/DL_POLY.aspx). Inputs needed to do so are included. https://researchportal.bath.ac.uk/en/publications/38bd8201-edc2-4000-924f-ed3a5e9c74b4 en 1 10.15125/BATH-01015 https://doi.org/10.1021/acs.jpcc.1c01094 pub Balena High Performance Computing (HPC) System 3e22ef13-31b9-4700-b57e-57bcd3b3b985 open