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Synthesis of heavy hydrocarbons at the core-mantle boundary
KTH, School of Engineering Sciences (SCI), Theoretical Physics, Condensed Matter Theory.ORCID iD: 0000-0001-7531-3210
KTH, School of Engineering Sciences (SCI), Theoretical Physics, Condensed Matter Theory.
KTH, School of Engineering Sciences (SCI), Theoretical Physics, Condensed Matter Theory. KTH, Centres, Nordic Institute for Theoretical Physics NORDITA. AlbaNova University Center, Sweden.ORCID iD: 0000-0002-2076-5911
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2015 (English)In: Scientific Reports, ISSN 2045-2322, E-ISSN 2045-2322, Vol. 5, 18382Article in journal (Refereed) PublishedText
Abstract [en]

The synthesis of complex organic molecules with C-C bonds is possible under conditions of reduced activity of oxygen. We have found performing ab initio molecular dynamics simulations of the C-O-H- Fe system that such conditions exist at the core-mantle boundary (CMB). H2O and CO2 delivered to the CMB by subducting slabs provide a source for hydrogen and carbon. The mixture of H2O and CO2 subjected to high pressure (130 GPa) and temperature (4000 to 4500 K) does not lead to synthesis of complex hydrocarbons. However, when Fe is added to the system, C-C bonds emerge. It means that oil might be a more abundant mineral than previously thought.

Place, publisher, year, edition, pages
Nature Publishing Group, 2015. Vol. 5, 18382
National Category
Mineral and Mine Engineering
Identifiers
URN: urn:nbn:se:kth:diva-180487DOI: 10.1038/srep18382ISI: 000366571400001PubMedID: 26675747ScopusID: 2-s2.0-84950349897OAI: oai:DiVA.org:kth-180487DiVA: diva2:894521
Note

QC 20160115

Available from: 2016-01-15 Created: 2016-01-14 Last updated: 2016-06-15Bibliographically approved
In thesis
1. Computer simulation of materialsunder extreme conditions
Open this publication in new window or tab >>Computer simulation of materialsunder extreme conditions
2016 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

Extreme conditions allow us to reveal unusual material properties. At the same time an experimental approach is di-cult under such conditions. Capabilities of a theoretical approach based on simplied models are limited. This explainsa wide application of computer simulations at extreme conditions. My thesis is concerned with computer simulations undersuch a conditions. I address such problems as melting, solidsolid phase transitions, shockwave impact on material properties and chemical reactions under extreme conditions. We addressed these problems to facilitate simulations of phase transitions to provide some interpretation of experimental data andexplain enigmatic phenomena in interior of the Earth.

Place, publisher, year, edition, pages
Stockholm: KTH Royal Institute of Technology, 2016. ix, 83 p.
Series
TRITA-FYS, ISSN 0280-316X ; 2016:27
Keyword
ab initio, molecular dynamics, phase transition, metadynamics
National Category
Condensed Matter Physics
Research subject
Physics
Identifiers
urn:nbn:se:kth:diva-188146 (URN)9789177290353 (ISBN)
Public defence
2016-06-15, FB52, Albanova Universitetscentrum, Stockholm, 10:00 (English)
Opponent
Supervisors
Note

QC 20160615

Available from: 2016-06-15 Created: 2016-06-07 Last updated: 2016-06-15Bibliographically approved

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Belonoshko, Anatoly B.Lukinov, TimofiyRosengren, Anders
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