TY - JOUR
T1 - Anisotropic molecular clustering in liquid ethanol induced by a charged fully hydroxylated silicon dioxide (SiO2) surface
AU - Andoh, Yoshimichi
AU - Kurahashi, Kenji
AU - Sakuma, Hiroshi
AU - Yasuoka, Kenji
AU - Kurihara, Kazue
N1 - Funding Information:
This research is supported by the Core Research for Evolution Science and Technology (CREST) of the Japan Science and Technology Corporation (JST). This research is supported in part by Grant in Aid for the 21st century center of excellence (COE) for ‘System Design: Paradigm Shift from Intelligence to Life’ from Ministry of Education, Culture, Sport, and Technology in Japan. We acknowledge Dr. T. Tsuchiya for valuable comments on the first-principles calculations.
PY - 2007/11/14
Y1 - 2007/11/14
N2 - A series of NVT constant MD calculations (T = 298.15 K) show that liquid ethanol molecules on a charged hydroxylated silicon dioxide (SiO2) surface form molecular clusters via hydrogen bonds with an anisotropic shape along the axis normal to the solid surface. The features of ethanol clusters induced by positively charged SiO2 surface agree well with those of ethanol surface macroclusters.
AB - A series of NVT constant MD calculations (T = 298.15 K) show that liquid ethanol molecules on a charged hydroxylated silicon dioxide (SiO2) surface form molecular clusters via hydrogen bonds with an anisotropic shape along the axis normal to the solid surface. The features of ethanol clusters induced by positively charged SiO2 surface agree well with those of ethanol surface macroclusters.
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U2 - 10.1016/j.cplett.2007.10.008
DO - 10.1016/j.cplett.2007.10.008
M3 - Article
AN - SCOPUS:35648944193
SN - 0009-2614
VL - 448
SP - 253
EP - 257
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 4-6
ER -