ISIS Neutron and Muon Source Data Journal

A High Pressure Study of Para-Xylene

Abstract: This proposal will explore the effect of elevated pressure on para-xylene. It is a raw material in the large scale synthesis of various polymers, including polyethylene terephthalate (PET).Recently p-xylene was crystallised and polymerised under high pressure. No structural details were obtained. We are proposing a careful high-pressure neutron diffraction study on p-xylene under quasi-hydrostatic conditions, with the aims of (i) identifying the evolution of structure as a function of pressure, including the changes in intermolecular interactions, (ii) to solve the structure of the monoclinic phase that was obtained by pressure-induced crystallisation at room temperature; iii) to study pressure induced polymerisation. These experimental results will be compared with the outputs from DFT-D calculations. These results will provide an enhanced understanding of the behaviour of p-xylene.

Principal Investigator: Dr Sumit Konar
Experimenter: Dr Craig Bull
Experimenter: Professor Colin Pulham
Experimenter: Dr Xiaojiao Liu
Experimenter: Miss Angela Fong
Experimenter: Miss nurunnisa atceken

DOI: 10.5286/ISIS.E.RB1920618

ISIS Experiment Number: RB1920618

Publisher: STFC ISIS Neutron and Muon Source

Data format: RAW/Nexus
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Data Citation

The recommended format for citing this dataset in a research publication is as:
[author], [date], [title], [publisher], [doi]

For Example:
Dr Sumit Konar et al; (2019): A High Pressure Study of Para-Xylene, STFC ISIS Neutron and Muon Source, https://doi.org/10.5286/ISIS.E.RB1920618

Data is released under the CC-BY-4.0 license.