Monte Carlo simulation of aqueous dilute solutions of polyhydric alcohols
In order to investigate the details of hydrogen bonding and solution molecular conformation of complex alcohols in water, isobaric-isothermal Monte Carlo simulations were carried out on several systems. The solutes investigated were ethanol, ethylene glycol, 1,2-propylene glycol, 1,3-propylene glyco...
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| Format: | Others |
| Language: | en_US |
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Virginia Polytechnic Institute and State University
2015
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| Online Access: | http://hdl.handle.net/10919/54388 |