Alkynes occur commonly in nature as a result of decomposition and are contained in functional groups of biotoxins. Manmade alkynes such as ethyne (acetylene) and propyne are produced as byproducts of hydrocarbon cracking or via the partial oxidation of methane gas. Alkynes have a broad variety of uses including fuels, in pharmaceuticals, in polymer films, and in total synthesis reactions to produce vitamins. Therefore, it is of interest to develop accurate intermolecular force fields so that computer simulation may be used to study these processes in greater detail. A limited number of force fields for alkynes have been published based on square‐well potentials[1], two center Lennard‐Jones potentials plus point quadrupoles [2], or an explicit hydrogen representation[3, 4].
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