The reaction mechanism of polyalcohol dehydration in hot pressurized water

Volume: 18, Issue: 47, Pages: 32438 - 32447
Published: Jan 1, 2016
Abstract
The use of high-temperature liquid water (HTW) as a reaction medium is a very promising technology in the field of green chemistry. In order to fully exploit this technology, it is crucial to unravel the reaction mechanisms of the processes carried out in HTW. In this work, the reaction mechanism of 2,5-hexanediol dehydration in HTW has been studied by means of three different ab initio simulations: the string method, metadynamics and molecular...
Paper Details
Title
The reaction mechanism of polyalcohol dehydration in hot pressurized water
Published Date
Jan 1, 2016
Volume
18
Issue
47
Pages
32438 - 32447
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