Feng, Huajie and Gao, Wei and Sun, Zhenfan and Chen, Liuping and Luedemann, Hans-Dietrich and Lei, Bingxin and Li, Gaonan (2014) The self-diffusion and hydrogen bond interaction in neat liquid alkanols: a molecular dynamic simulation study. MOLECULAR SIMULATION, 40 (13). pp. 1074-1084. ISSN 0892-7022, 1029-0435
Full text not available from this repository. (Request a copy)Abstract
Self-diffusion of methanol, ethanol, 1-propanol and 2-propanol has been studied by molecular dynamics simulation in the temperature range between the melting pressure curve and 478K at pressures up to 300 MPa. The simulation results on self-diffusion of methanol, ethanol and 2-propanol (for 2-propanol, at high temperatures) agree well with experiment, which suggests that the simulation method is a powerful tool to obtain self-diffusion coefficients over wide range of temperature and pressure, under which it is rather difficult for experiments. The local structures of methanol, ethanol and 2-propanol are investigated by calculating the radial distribution functions, H-bond numbers, coordination numbers and the ratios of H-bond number divided by coordination number. The correlation between self-diffusion and structural properties, and the influence of temperature and pressure on them are discussed. The degree of forming H-bond space network in methanol, ethanol and water is higher than that in 2-propanol, and they are all higher than those in ammonia and methylamine. The simulation results demonstrate that the effect of hydrogen bonding on the translational dynamics in methanol and ethanol is more pronounced than that in 2-propanol.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | MONOHYDRIC ALCOHOLS; POROUS MATRICES; CARBON-DIOXIDE; METHANOL; ETHANOL; COEFFICIENTS; DIFFRACTION; DEPENDENCE; TRANSPORT; PRESSURE; high pressure; self-diffusion coefficient; hydrogen bond; alkanol; molecular dynamics simulation |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Biology, Preclinical Medicine > Institut für Biophysik und physikalische Biochemie |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 29 Nov 2019 09:01 |
| Last Modified: | 29 Nov 2019 09:03 |
| URI: | https://pred.uni-regensburg.de/id/eprint/10945 |
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