ISSN:
1662-0356
Source:
Scientific.Net: Materials Science & Technology / Trans Tech Publications Archiv 1984-2008
Topics:
Natural Sciences in General
,
Technology
Notes:
Experimental results indicate that conformational changes of organic molecules occurring in thegaseous and in the liquid phase are hindered or lowered in constrained environments like zeolitepores. A successful understanding of the processes occurring in this type of materials requires agood description of the equilibrium properties, which can be calculated by the Grand CanonicalMonte Carlo method. In particular, in the present work conformational changes, such as boat →chair for cyclohexane, are studied by molecular dynamics simulation, as a function of pore size andtemperature
Type of Medium:
Electronic Resource
URL:
http://www.tib-hannover.de/fulltexts/2011/0528/01/42/transtech_doi~10.4028%252Fwww.scientific.net%252FAST.51.140.pdf
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