A chemical system with simultaneous presence of several phases
is called a multiphase system [1].
In CurlySMILES [2], a multiphase system is represented in the
following format:
ConjCN1/ConjCN2/.../ConjCNp
Each phase is represented as a conjunct CurlySMILES notation ( ConjCN).
A multiphase notation representing
p phases includes
p-1 slash
characters to indicate separation of phase notations.
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The annotation dictionary key
mps has the purpose
of specifying a multiphase system. Its value is a string
in the format shown above. For example, the system
1-octanol/water is specified as follows:
mps=OCCCCCCCC/O Using the versatile ConjCN format, multiphase systems can be encoded for precise context targeting: Cc1ccccc1{dsmps= \C1CCCCC1|CC1CCCCC1|C1CCCCCCC1/CC[n+]1cn(C)cc1.CCOS(=O)(=O)[O-]} This notation represents toluene (Cc1ccccc1) distributed in the binary system consisting of a cycloalkane (cyclohexane, or methylcyclohexane, or cyclooctane) and the ionic liquid 1-ethyl-3-methylimidazolium ethylsulfate. (This system has been studied with respect to the extraction of toluene from cycloalkanes: 10.1016/j.fluid.2011.01.021). |
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Further References
| [1] |
Thermal-FluidsCentral
›
Multiphase systems:
http://www.thermalfluidscentral.org/encyclopedia/index.php/Multiphase_systems
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| [2] | A. Drefahl: CurlySMILES: a chemical language to customize and annotate encodings of molecular and nanodevice structures. J. Cheminf. 2011, 3:1; doi: 10.1186/1758-2946-3-1 . |
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