Ab initio molecular dynamics study of liquid methanol |
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| Institution: | 1. Department of Physics, Motilal Nehru National Institute of Technology, Allahabad 211004, India;2. Department of Physics, National Institute of Technology, Hazratbal, Srinagar 190006, India;3. Department of Physics, The LNM Institute of Information Technology, Jaipur 302031, India;1. Kansai Photon Science Institute, National Institutes for Quantum and Radiological Science and Technology (QST), 8-1-7 Umemidai, Kizugawa, Kyoto 619-0215, Japan;2. Department of Chemistry, School of Science, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-0033, Japan;3. Department of Chemistry, Graduate School of Science, Tohoku University, Aoba-ku, Sendai 980-8578, Japan;1. Texas Tech University, Department of Mechanical Engineering, Lubbock, TX 79423, United States;2. Texas A&M University, Department of Chemical Engineering, College Station, TX 77843, United States |
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| Abstract: | We present a density-functional theory based molecular-dynamics study of the structural, dynamical, and electronic properties of liquid methanol under ambient conditions. The calculated radial distribution functions involving the oxygen and hydroxyl hydrogen show a pronounced hydrogen bonding and compare well with recent neutron diffraction data, except for an underestimate of the oxygen–oxygen correlation. We observe that, in line with infrared spectroscopic data, the hydroxyl stretching mode is significantly red-shifted in the liquid. A substantial enhancement of the dipole moment is accompanied by significant fluctuations due to thermal motion. Our results provide valuable data for improvement of empirical potentials. |
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