Journal
SCIENTIFIC REPORTS
Volume 7, Issue -, Pages -Publisher
NATURE PORTFOLIO
DOI: 10.1038/s41598-017-01369-0
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Funding
- Japan Society for the Promotion of Science (JSPS) [24246148]
- Japan Science and Technology Agency (JST)/Japan International Cooperation Agency (JICA) - (Science and Technology Research Partnership for Sustainable Development) SATREPS
- Cross-ministerial Strategic Innovation Promotion (SIP) program
- JAPEX
- Ministry of Education, Culture, Sports, and Science and Technology (MEXT) of Japan
- World Premier International Research Center Initiative (WPI), MEXT
- I2CNER
- Grants-in-Aid for Scientific Research [15H01143, 15H05717] Funding Source: KAKEN
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Molecular dynamic simulations were performed to determine the elastic constants of carbon dioxide (CO2) and methane (CH4) hydrates at one hundred pressure-temperature data points, respectively. The conditions represent marine sediments and permafrost zones where gas hydrates occur. The shear modulus and Young's modulus of the CO2 hydrate increase anomalously with increasing temperature, whereas those of the CH4 hydrate decrease regularly with increase in temperature. We ascribe this anomaly to the kinetic behavior of the linear CO2 molecule, especially those in the small cages. The cavity space of the cage limits free rotational motion of the CO2 molecule at low temperature. With increase in temperature, the CO2 molecule can rotate easily, and enhance the stability and rigidity of the CO2 hydrate. Our work provides a key database for the elastic properties of gas hydrates, and molecular insights into stability changes of CO2 hydrate from high temperature of similar to 5 degrees C to low decomposition temperature of similar to-150 degrees C.
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