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The simplest form of a group-contribution method is the determination of a component property by summing up the group contributions : [] = +.This simple form assumes that the property (normal boiling point in the example) is strictly linearly dependent on the number of groups, and additionally no interaction between groups and molecules are assumed.
VTPR is a group contribution equation of state. [3] This is class of prediction methods combine equations of state (mostly cubic) with activity coefficient models based on group contributions like UNIFAC. [4] The activity coefficient model is used to adapt the equation of state parameters for mixtures by a so-called mixing rule. [5]
VLE of the mixture of chloroform and methanol plus NRTL fit and extrapolation to different pressures. The non-random two-liquid model [1] (abbreviated NRTL model) is an activity coefficient model introduced by Renon and Prausnitz in 1968 that correlates the activity coefficients of a compound with its mole fractions in the liquid phase concerned.
PSRK is a group-contribution equation of state. This is a class of prediction methods that combines equations of state (mostly cubic) with activity coefficient models based on group contributions, such as UNIFAC. The activity coefficient model is used to adapt the equation-of-state parameters for mixtures by a so-called mixing rule.
Ab initio quantum chemistry methods are a class of computational chemistry techniques based on quantum chemistry that aim to solve the electronic Schrödinger equation. [1] Ab initio means "from first principles" or "from the beginning", meaning using only physical constants [2] and the positions and number of electrons in the system as input.
Crystal structure prediction (CSP) is the calculation of the crystal structures of solids from first principles. Reliable methods of predicting the crystal structure of a compound, based only on its composition, has been a goal of the physical sciences since the 1950s. [ 1 ]
Heats of formations are intimately related to bond-dissociation energies and thus are important in understanding chemical structure and reactivity. [2] Furthermore, although the theory is old, it still is practically useful as one of the best group-contribution methods aside from computational methods such as molecular mechanics. However, the ...
COSMO-RS (short for COnductor like Screening MOdel for Real Solvents) [1] [2] [3] is a quantum chemistry based equilibrium thermodynamics method with the purpose of predicting chemical potentials μ in liquids. It processes the screening charge density σ on the surface of molecules to calculate the chemical potential μ of each species in ...