TY - GEN
T1 - Analysis of nonuniformity of methanol-water mixture in sub-and supercritical state via MD simulation
AU - Ono, Takumi
AU - Ota, Masaki
AU - Sato, Yoshiyuki
AU - Inomata, Hiroshi
PY - 2013/1/1
Y1 - 2013/1/1
N2 - Alcohol-water mixtures exhibit interesting anomalies in their macroscopic properties.These features arise from inhomogeneous mixture caused by hydrogen bonding and this factor is influenced by temperature and pressure effects. We carried out molecular dynamics simulation to evaluate the nonuniformity from the macroscopic point of view. The remarkable nonuniformities of mixture were characterized by the distribution of number density of molecules in local domain at low methanol composition at 300 °C or less.
AB - Alcohol-water mixtures exhibit interesting anomalies in their macroscopic properties.These features arise from inhomogeneous mixture caused by hydrogen bonding and this factor is influenced by temperature and pressure effects. We carried out molecular dynamics simulation to evaluate the nonuniformity from the macroscopic point of view. The remarkable nonuniformities of mixture were characterized by the distribution of number density of molecules in local domain at low methanol composition at 300 °C or less.
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M3 - Conference contribution
AN - SCOPUS:84911863224
T3 - Engineering Sciences and Fundamentals 2013 - Core Programming Area at the 2013 AIChE Annual Meeting: Global Challenges for Engineering a Sustainable Future
SP - 678
EP - 681
BT - Engineering Sciences and Fundamentals 2013 - Core Programming Area at the 2013 AIChE Annual Meeting
PB - AIChE
T2 - Engineering Sciences and Fundamentals 2013 - Core Programming Area at the 2013 AIChE Annual Meeting: Global Challenges for Engineering a Sustainable Future
Y2 - 3 November 2013 through 8 November 2013
ER -