Statistical mechanics-based models

A statistical-mechanics based model for mixtures of molecules of disparate sizes has been presented in this paper. Results obtained to date demonstrate that the lattice EOS is probably more suited for modelling polymer-SCF equilibria than a modified cubic EOS, while for the other systems, outside the critical region, it performs as well as classically employed techniques. 

Topics covered include the nature and properties of the surface of a polymer melt, the structure of interfaces between different polymers and between pol5miers and non-polymers, adsorption from polymer solutions, the molecular basis of adhesion and the properties of polymers at liquid surfaces. Emphasis is placed on the common physical principles underlying this wide range of situations. Statistical mechanics based models of the behaviour of polymers near interfaces are introduced, with the emphasis on theory that is tractable and applicable to experimental situations. Experimental techniques for studying polymer surfaces and interfaces are reviewed and compared. 

CONTINUUM AND STATISTICAL MECHANICS-BASED MODELS FOR SOLID-ELECTROLYTE INTERPHASES IN LITHIUM-ION BATTERIES... 

In this chapter we provide illustrations of both continuum and statistical mechanics-based models and discuss the insights obtained through comparisons with experimental data related to SEI layer phenomena in lithium-ion batteries. 

As remarked above, a better microscopic understanding of the SEI structural and chemical effects on the open circuit potential (OCP), as well as that of the role of the carbon structure, are needed to complement and provide input to the continuum models used for cell design. Statistical mechanics-based models, usually treated in mean field approximation, provide the nexus between the continuum and the molecular-level models. "... 

Continuum and Statistical Mechanics-Based Models forSEI... 

Ploehn et al. in Chapter 6 use both macroscopic continuum and statistical mechanics-based models to simulate the SEI growth and to predict capacity loss in LIBs. Specifically the former model deals with the effects of electronic conductivity and solvent diffusion on SEI growth, while the latter is a lattice-gas model, which describes the thermodynamics of lithium-ion intercalation in carbons under the presence of a SEI. 

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