Dynamic adaptive chemistry

Liang, L., Stevens, J.G., Farrell, J.T. (2009). A dynamic adaptive chemistry scheme for reactive flow computations. Proceedings of the Combustion Institute Vol. 32, pp 527-534. 

An iterative process is used to find the path fluxes of each selected species. Starting from the set of important species, using the relation Tab > , the set of other necessary species are identified. These are added to the investigated set, and the iterative process is continued until no new necessary species are found. Gou et al. (2013) used the PFA method to create a dynamic adaptive chemistry scheme for n-heptane and n-decane combustion mechanisms. 

Contino, F., Jeanmart, H., Lucchini, T., D Errico, G. Coupling of in situ adaptive tabulation and dynamic adaptive chemistry an effective method for solving combustion in engine simulations. Proc. Combust. Inst. 33, 3057—3064 (2011)... 

Gou, X., Chen, Z., Sun, W., Ju, Y. A dynamic adaptive chemistry scheme with error control for combustion modeling with a large detailed mechanism. Combust. Flame 160, 225-231 (2013) Goussis, D.A. Quasi steady state and partial equilibrium approximations their relation and their validity. Combust. TheOTy Model. 16, 869-926 (2012)... 

Ren, Z., Liu, Y., Lu, T., Lu, L., Oluwole, O.O., Goldin, G.M. The use of dynamic adaptive chemistry and tabulation in reactive flow simulations. Combust. Flame 161, 127-137 (2014a) Ren, Z., Xu, C., Lu, T., Singer, M.A. Dynamic adaptive chemistry with operator splitting schemes for reactive flow simulations. J. Comput. Phys. 263, 19-36 (2014b)... 

Shi, Y., Liang, L., Ge, H.W., Reitz, R.D. Acceleration of the chemistry solver for modeling DI engine combustion using dynamic adaptive chemistry (DAC) schemes. Combust. Theory Model. 14, 69-89 (2010b)... 

Lehn, J.-M. From supramolecular chemistry towards constitutional dynamic chemistry and adaptive chemistry. Chem. Soc. Rev. 2007, 36, 151-160. 

Constitutional Dynamic Chemistry Bridge from Supramolecular Chemistry to Adaptive Chemistry... 

Keywords Adaptive chemistry Dynamic networks Dynamic polymers Molecular recognition Multiple dynamics Self-organization Supramolecular chemistry... 

Dynamic combinatorial chemistry (DCC) is founded on the study and the construction of mixtures of discrete constituents which are produced by reversible molecular or supramolecular associations [1, 2], The composition of a dynamic combinatorial library (DCL) is thermodynamically driven and, as such, is able to adapt itself to any parameter that - permanently or transiently - modifies its constitution/energy potential surface [3,4], Thus, in the presence of various internal or external parameters, the involved equilibria can be displaced toward the amplification of given products through an adaptation process that will occur through an in situ screening of these species. A schematic representation using Emil Fisher lock-and-key metaphora can be used to illustrate these concepts (Fig. 1). 

Non-biomimetic interfaces which are constructed as they are from supramolecular associations or reversible covalent linkages. An approach to such an interface can be envisaged through the application of supramolecular chemistry and dynamic constitutional chemistry which are both conducive to adaptive structures. 

FIGURE 1.14 Interactions of fluid dynamics and chemistry (adapted from Boris, 1989). 

Figure 21 The concept of dynamic covalent chemistry the presence of a template shifts the equilibrium and amplifies a specific member of the DCL (Adapted from ref 38 with permission).

It is hard to find a topic in supramolecular chemistry that has not been touched, even briefly, by calixarenes or related macrocycles. This justifies the fact that we were compelled to give only a short summary of the properties of classical calixarenes as molecular receptors for ions and neutral molecules or as scaffolds for the construction of multivalent ligands able to interact with biomacromolecules. We believe, indeed, that these two aspects are the most peculiar and remarkable features of calixarenes, on which a variety of other complex supramolecular functions can be built. The future will certainly be bright for this class of synthetic macrocycles as their molecular recognition and scaffolding properties are likely to be exploited in the classical ways and also in novel forms within the framework of the third developing phase of supramolecular chemistry, namely, constitutional dynamic chemistry and adaptive chemistry. ... 

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