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Conference Paper: Non-equilibrium molecular dynamics simulations of Yttria-stabilized zirconia under an alternating electric field

TitleNon-equilibrium molecular dynamics simulations of Yttria-stabilized zirconia under an alternating electric field
Authors
Issue Date2007
PublisherAmerican Institute of Chemical Engineers.
Citation
The 2007 American Institute of Chemical Engineers (AIChE) Annual Meeting, Salt Lake City, UT., 4-9 November 2007. In Proceedings of the AIChE Annual Meeting, 2007 How to Cite?
AbstractYttria-stabilized zirconia(YSZ) is a high-temperature electrolyte commonly used in solid oxide fuel cells. Electrochemical impedance spectroscopy (EIS) analyses have been routinely applied experimentally to probe the electrical conductivity of YSZ. In this presentation, an alternate current non-equilibrium molecular dynamics (AC-NEMD) simulation technique is used to study the oxygen anion conduction behavior of 8% mol yttria-stabilized zirconia(YSZ). With ohmic heat generated by the external field, a constant temperature iss effectively maintained by both the Anderson and Nose-Hoover thermostats. Both thermostats yield similar results. The simulation results indicate a resistance-capacitance (RC) circuit behavior at low frequency and resistance-inductance (RL) circuit behavior at high frequency. The transition between RC and RL behavior is connected with the time of oxygen ions transport between oxygen vacancies in YSZ.
Description#632 - Industrial Applications of Computational Chemistry and Molecular Simulation II (21005)
Persistent Identifierhttp://hdl.handle.net/10722/97542
ISBN
References

 

DC FieldValueLanguage
dc.contributor.authorChan, KYen_HK
dc.contributor.authorZhang, Qen_HK
dc.date.accessioned2010-09-25T17:12:54Z-
dc.date.available2010-09-25T17:12:54Z-
dc.date.issued2007en_HK
dc.identifier.citationThe 2007 American Institute of Chemical Engineers (AIChE) Annual Meeting, Salt Lake City, UT., 4-9 November 2007. In Proceedings of the AIChE Annual Meeting, 2007-
dc.identifier.isbn9780816910229-
dc.identifier.urihttp://hdl.handle.net/10722/97542-
dc.description#632 - Industrial Applications of Computational Chemistry and Molecular Simulation II (21005)-
dc.description.abstractYttria-stabilized zirconia(YSZ) is a high-temperature electrolyte commonly used in solid oxide fuel cells. Electrochemical impedance spectroscopy (EIS) analyses have been routinely applied experimentally to probe the electrical conductivity of YSZ. In this presentation, an alternate current non-equilibrium molecular dynamics (AC-NEMD) simulation technique is used to study the oxygen anion conduction behavior of 8% mol yttria-stabilized zirconia(YSZ). With ohmic heat generated by the external field, a constant temperature iss effectively maintained by both the Anderson and Nose-Hoover thermostats. Both thermostats yield similar results. The simulation results indicate a resistance-capacitance (RC) circuit behavior at low frequency and resistance-inductance (RL) circuit behavior at high frequency. The transition between RC and RL behavior is connected with the time of oxygen ions transport between oxygen vacancies in YSZ.en_HK
dc.languageengen_HK
dc.publisherAmerican Institute of Chemical Engineers.-
dc.relation.ispartofAIChE Annual Meeting, Conference Proceedingsen_HK
dc.titleNon-equilibrium molecular dynamics simulations of Yttria-stabilized zirconia under an alternating electric fielden_HK
dc.typeConference_Paperen_HK
dc.identifier.openurlhttp://library.hku.hk:4550/resserv?sid=HKU:IR&issn=9780816910229&volume=&spage=&epage=&date=2007&atitle=Non-equilibrium+molecular+dynamics+simulations+of+yttria-stabilized+zirconia+under+an+alternating+electric+field-
dc.identifier.emailChan, KY:hrsccky@hku.hken_HK
dc.identifier.authorityChan, KY=rp00662en_HK
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.scopuseid_2-s2.0-56349090451en_HK
dc.identifier.hkuros152790en_HK
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-56349090451&selection=ref&src=s&origin=recordpageen_HK
dc.description.otherThe 2007 American Institute of Chemical Engineers (AIChE) Annual Meeting, Salt Lake City, UT., 4-9 November 2007. In Proceedings of the AIChE Annual Meeting, 2007-
dc.identifier.scopusauthoridChan, KY=7406034142en_HK
dc.identifier.scopusauthoridZhang, Q=22982487500en_HK

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