Investigating carbon molecules with pressure-volume-temperature equations of state

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dc.contributor.authorNovelli, Gen_AU
dc.contributor.authorMcIntyre, GJen_AU
dc.contributor.authorMaynard-Casely, HEen_AU
dc.contributor.authorFunnell, NPen_AU
dc.contributor.authorMarshall, WGen_AU
dc.contributor.authorKamenev, KVen_AU
dc.contributor.authorParsons, Sen_AU
dc.date.accessioned2021-12-17T01:17:43Zen_AU
dc.date.available2021-12-17T01:17:43Zen_AU
dc.date.issued2019-09-03en_AU
dc.date.statistics2021-11-30en_AU
dc.description.abstractWe are interested in intermolecular interactions which determine thermodynamic stability in crystalline solids and their response to changes in the external conditions. In no area is this information of more importance than in planetary materials science, where scientists are trying to understand the fate of carbon in the context of the origin of life and/or the varied planetary surfaces observed. Molecules of high astrobiological and astrophysical relevance, such as amino acids (1), polyaromatic hydrocarbons, and N-heterocycles (2), have been identified across the Universe but how they behave under such varying conditions is a question yet to be answered. Key to our approach is the determination of the internal-energy, entropy and the Gibbs free energy - not only computationally but also, and for the first time, experimentally. We have developed a new method that transforms variable-pressure (P)-temperature (T) crystallographic data into thermodynamic information. Equations of State (EoSs) are the models of choice to fit these data, describing how pressure, temperature, and volume (V) are inter related in solid phases. Although it is quite common to model thermal expansion at ambient pressure with a VT equation of state (EoS), and compression at ambient temperature using a PV-EoS, determinations of PVT-EoSs are much less common, particularly for molecular materials (3). The paucity of PVT-EoSs reflects the difficulty in varying pressure and temperature simultaneously in crystallographic experiments, especially at reduced temperatures. These difficulties are addressed by the variable temperature insert for the Paris-Edinburgh press available on the PEARL instrument at the ISIS Neutron Spallation Source (4) and by the cryofurnace for the Merrill-Bassett cell available on the KOALA instrument at the ANSTO OPAL reactor (5). The results can then be combined with Periodic DFT and other semi-empirical calculations, where pressure and temperature can be included at little time cost, enabling the stability profile of a material to be understood, right down to the level of individual intermolecular interactions. Many classes of structure-directing intermolecular interactions involve hydrogen atoms: hydrogen bonds are an obvious example, but hydrogens can also be involved in dispersion and electrostatic interactions. The responses of different kind of crystalline organics containing these interactions, such as hexamethylenetetramine, naphthalene, histidine, and alanine are to be studied using powder and single-crystal neutron diffraction up to 5 GPa and between 105-480 K. We are specifically using neutron diffraction for the experiments because of its sensitivity to locate hydrogen atoms. Additionally, the penetrating nature of neutron radiation means that complete, high-quality data can be obtained for samples in elaborate extreme-conditions environments.en_AU
dc.identifier.citationNovelli, G., McIntyre, G. J., Maynard-Casely, H. E., Funnell, N. P., Marshall, W. G., Kamenev, K., & Parsons, S. (2019). Investigating carbon molecules with pressure-volume-temperature equations of state. Paper presented at ANSTO Young Researchers' Conference, Lucas Heights, NSW, Australia, Tuesday 03 September 2019. Retrieved from https://events01.synchrotron.org.au/event/98/book-of-abstracts.pdfen_AU
dc.identifier.conferencenameANSTO Young Researchers' Conferenceen_AU
dc.identifier.conferenceplaceLucas Heights, NSWen_AU
dc.identifier.conferencestartdate3 September 2019en_AU
dc.identifier.urihttps://events01.synchrotron.org.au/event/98/book-of-abstracts.pdfen_AU
dc.identifier.urihttps://apo.ansto.gov.au/dspace/handle/10238/12528en_AU
dc.language.isoenen_AU
dc.publisherAustralian Nuclear Science and Technology Organisationen_AU
dc.subjectThermodynamic propertiesen_AU
dc.subjectAstrophysicsen_AU
dc.subjectCarbonen_AU
dc.subjectHydrocarbonsen_AU
dc.subjectEquations of stateen_AU
dc.subjectThermal expansionen_AU
dc.subjectMonocrystalsen_AU
dc.subjectNeutron diffractionen_AU
dc.subjectNaphthaleneen_AU
dc.subjectHistidineen_AU
dc.subjectUrotropinen_AU
dc.subjectAlaninesen_AU
dc.titleInvestigating carbon molecules with pressure-volume-temperature equations of stateen_AU
dc.typeConference Abstracten_AU
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