Publication
Perspective for Extended Group-Contribution Methods for the Prediction of Activity Coefficients Accounting for Sterical Effects. Linking UNIFAC and the Group Vector Space Method
Related concepts (32)
Activity coefficient
In thermodynamics, an activity coefficient is a factor used to account for deviation of a mixture of chemical substances from ideal behaviour. In an ideal mixture, the microscopic interactions between each pair of chemical species are the same (or macroscopically equivalent, the enthalpy change of solution and volume variation in mixing is zero) and, as a result, properties of the mixtures can be expressed directly in terms of simple concentrations or partial pressures of the substances present e.g. Raoult's law.
Partition coefficient
In the physical sciences, a partition coefficient (P) or distribution coefficient (D) is the ratio of concentrations of a compound in a mixture of two immiscible solvents at equilibrium. This ratio is therefore a comparison of the solubilities of the solute in these two liquids. The partition coefficient generally refers to the concentration ratio of un-ionized species of compound, whereas the distribution coefficient refers to the concentration ratio of all species of the compound (ionized plus un-ionized).
Boiling point
The boiling point of a substance is the temperature at which the vapor pressure of a liquid equals the pressure surrounding the liquid and the liquid changes into a vapor. The boiling point of a liquid varies depending upon the surrounding environmental pressure. A liquid in a partial vacuum, i.e., under a lower pressure, has a lower boiling point than when that liquid is at atmospheric pressure. Because of this, water boils at under standard pressure at sea level, but at at altitude.
Thermodynamic activity
In chemical thermodynamics, activity (symbol a) is a measure of the "effective concentration" of a species in a mixture, in the sense that the species' chemical potential depends on the activity of a real solution in the same way that it would depend on concentration for an ideal solution. The term "activity" in this sense was coined by the American chemist Gilbert N. Lewis in 1907. By convention, activity is treated as a dimensionless quantity, although its value depends on customary choices of standard state for the species.
Boiling
Boiling is the rapid phase transition from liquid to gas or vapor; the reverse of boiling is condensation. Boiling occurs when a liquid is heated to its boiling point, so that the vapour pressure of the liquid is equal to the pressure exerted on the liquid by the surrounding atmosphere. Boiling and evaporation are the two main forms of liquid vapourization. There are two main types of boiling: nucleate boiling where small bubbles of vapour form at discrete points, and critical heat flux boiling where the boiling surface is heated above a certain critical temperature and a film of vapour forms on the surface.
Pitzer equations
Pitzer equations are important for the understanding of the behaviour of ions dissolved in natural waters such as rivers, lakes and sea-water. They were first described by physical chemist Kenneth Pitzer. The parameters of the Pitzer equations are linear combinations of parameters, of a virial expansion of the excess Gibbs free energy, which characterise interactions amongst ions and solvent. The derivation is thermodynamically rigorous at a given level of expansion.
Octanol-water partition coefficient
The n-octanol-water partition coefficient, Kow is a partition coefficient for the two-phase system consisting of n-octanol and water. Kow is also frequently referred to by the symbol P, especially in the English literature. It is also called n-octanol-water partition ratio. Kow serves as a measure of the relationship between lipophilicity (fat solubility) and hydrophilicity (water solubility) of a substance. The value is greater than one if a substance is more soluble in fat-like solvents such as n-octanol, and less than one if it is more soluble in water.
Symplectic vector space
In mathematics, a symplectic vector space is a vector space V over a field F (for example the real numbers R) equipped with a symplectic bilinear form. A symplectic bilinear form is a mapping ω : V × V → F that is Bilinear Linear in each argument separately; Alternating ω(v, v) = 0 holds for all v ∈ V; and Non-degenerate ω(u, v) = 0 for all v ∈ V implies that u = 0. If the underlying field has characteristic not 2, alternation is equivalent to skew-symmetry. If the characteristic is 2, the skew-symmetry is implied by, but does not imply alternation.
Fugacity
In chemical thermodynamics, the fugacity of a real gas is an effective partial pressure which replaces the mechanical partial pressure in an accurate computation of chemical equilibrium. It is equal to the pressure of an ideal gas which has the same temperature and molar Gibbs free energy as the real gas. Fugacities are determined experimentally or estimated from various models such as a Van der Waals gas that are closer to reality than an ideal gas. The real gas pressure and fugacity are related through the dimensionless fugacity coefficient φ.
Henry's law
In physical chemistry, Henry's law is a gas law that states that the amount of dissolved gas in a liquid is directly proportional to its partial pressure above the liquid. The proportionality factor is called Henry's law constant. It was formulated by the English chemist William Henry, who studied the topic in the early 19th century. An example where Henry's law is at play is in the depth-dependent dissolution of oxygen and nitrogen in the blood of underwater divers that changes during decompression, leading to decompression sickness.