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Ornstein-Zernike equation with the assumption of spherical symmetry. ρ is the liquid density, r is the separating distance, h(r) is the total correlation function, c(r) is the direct correlation function. h(r) and c(r) are the solutions to the MOZ equations. In order to solve for h(r) and c(r), another equation must be introduced.
A master equation may be used to model a set of chemical reactions when the number of molecules of one or more species is small (of the order of 100 or 1000 molecules). [4] The chemical master equation can also solved for the very large models, such as the DNA damage signal from fungal pathogen Candida albicans. [5]
The polarizable continuum model (PCM) is a commonly used method in computational chemistry to model solvation effects. When it is necessary to consider each solvent molecule as a separate molecule, the computational cost of modeling a solvent-mediated chemical reaction becomes prohibitively high.
Flory–Huggins solution theory is a lattice model of the thermodynamics of polymer solutions which takes account of the great dissimilarity in molecular sizes in adapting the usual expression for the entropy of mixing. The result is an equation for the Gibbs free energy change for mixing a polymer with a solvent. Although it makes simplifying ...
Molecular modelling encompasses all methods, theoretical and computational, used to model or mimic the behaviour of molecules. [1] The methods are used in the fields of computational chemistry, drug design, computational biology and materials science to study molecular systems ranging from small chemical systems to large biological molecules and material assemblies.
The laminar finite rate model computes the chemical source terms using the Arrhenius expressions and ignores turbulence fluctuations. This model provides with the exact solution for laminar flames but gives inaccurate solution for turbulent flames, in which turbulence highly affects the chemistry reaction rates, due to highly non-linear Arrhenius chemical kinetics.
Besides the well-known Pitzer-like equations, there is a simple and easy-to-use semi-empirical model, which is called the three-characteristic-parameter correlation (TCPC) model. It was first proposed by Lin et al. [22] It is a combination of the Pitzer long-range interaction and short-range solvation effect: ln γ = ln γ PDH + ln γ SV
The implicit solvation model is justified in liquids, where the potential of mean force can be applied to approximate the averaged behavior of many highly dynamic solvent molecules. However, the interfaces and the interiors of biological membranes or proteins can also be considered as media with specific solvation or dielectric properties.