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Variable temperature experiments made easy with automated software: poster

Variable temperature experiments made easy with automated software: poster
Variable temperature experiments made easy with automated software: poster
Variable temperature experiments have, in the past, involved a large amount of operator input and effort. As a result many interesting results may have been missed or found only as a result of serendipity. In Southampton this situation has been addressed by the development of in-house software to perform such variable temperature experiments in a fully automated manner. The code is written in PYTHON and utilises the ability of a Kappa CCD to talk to a cryostream, and the accessibility of the collect [1] data collection modules, classes and functions. The user is able to select the start and end temperatures (going either up or down), the ramp step and rate and a wait time to allow the cryostream to stabilise. Thus it is possible to easily study any crystalline sample over a range of temperatures (80-500K) with no human interaction. The types of experiment that can be carried out include thermal dehydration of compounds such as zeolites, parametric studies to look for effects like negative thermal expansion, phase transition location, and investigation of temperature dependant ion migration. Many of these utilise the capability of the cryostream plus to go up in temperature above ambient, as well as down. As an example a phase transitions can be located by automatically running a series of unit cell determinations over a selected range of temperatures. Once located it can be studied in more detail in full data collection mode via either a preset or calculated strategy. This poster will present the software and a series of results obtained using it.
cryocrystallography, automation, software
Coles, Simon J
3116f58b-c30c-48cf-bdd5-397d1c1fecf8
Light, Mark E
cf57314e-6856-491b-a8d2-2dffc452e161
Huth, Susanne L
919d33a0-fd04-4294-bec9-b4c1898ac68d
Hursthouse, Michael B
57a2ddf9-b1b3-4f38-bfe9-ef2f526388da
Coles, Simon J
3116f58b-c30c-48cf-bdd5-397d1c1fecf8
Light, Mark E
cf57314e-6856-491b-a8d2-2dffc452e161
Huth, Susanne L
919d33a0-fd04-4294-bec9-b4c1898ac68d
Hursthouse, Michael B
57a2ddf9-b1b3-4f38-bfe9-ef2f526388da

Coles, Simon J, Light, Mark E, Huth, Susanne L and Hursthouse, Michael B (2004) Variable temperature experiments made easy with automated software: poster. European Crystallography Meeting ECM22, Budapest, Hungary. 25 - 30 Aug 2004. 1 pp .

Record type: Conference or Workshop Item (Poster)

Abstract

Variable temperature experiments have, in the past, involved a large amount of operator input and effort. As a result many interesting results may have been missed or found only as a result of serendipity. In Southampton this situation has been addressed by the development of in-house software to perform such variable temperature experiments in a fully automated manner. The code is written in PYTHON and utilises the ability of a Kappa CCD to talk to a cryostream, and the accessibility of the collect [1] data collection modules, classes and functions. The user is able to select the start and end temperatures (going either up or down), the ramp step and rate and a wait time to allow the cryostream to stabilise. Thus it is possible to easily study any crystalline sample over a range of temperatures (80-500K) with no human interaction. The types of experiment that can be carried out include thermal dehydration of compounds such as zeolites, parametric studies to look for effects like negative thermal expansion, phase transition location, and investigation of temperature dependant ion migration. Many of these utilise the capability of the cryostream plus to go up in temperature above ambient, as well as down. As an example a phase transitions can be located by automatically running a series of unit cell determinations over a selected range of temperatures. Once located it can be studied in more detail in full data collection mode via either a preset or calculated strategy. This poster will present the software and a series of results obtained using it.

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VT_poster.ppt - Other
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More information

Published date: 29 August 2004
Venue - Dates: European Crystallography Meeting ECM22, Budapest, Hungary, 2004-08-25 - 2004-08-30
Keywords: cryocrystallography, automation, software

Identifiers

Local EPrints ID: 9114
URI: http://eprints.soton.ac.uk/id/eprint/9114
PURE UUID: 91428782-4504-4bd8-bbcb-e35c1c7df359
ORCID for Simon J Coles: ORCID iD orcid.org/0000-0001-8414-9272
ORCID for Mark E Light: ORCID iD orcid.org/0000-0002-0585-0843

Catalogue record

Date deposited: 10 Sep 2004
Last modified: 18 Feb 2021 16:52

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Contributors

Author: Simon J Coles ORCID iD
Author: Mark E Light ORCID iD
Author: Susanne L Huth

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