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UNIFAC
In statistical thermodynamics, the UNIFAC method ( UNIQUAC Functional-group Activity Coefficients)Aage Fredenslund, Russell L. Jones and John M. Prausnitz, "Group-Contribution Estimation of Activity Coefficients in Nonideal Liquid Mixtures", ''AIChE Journal'', vol. 21 (1975), p. 1086 is a semi-empirical system for the prediction of non-electrolyte activity in non-ideal mixtures. UNIFAC uses the functional groups present on the molecules that make up the liquid mixture to calculate activity coefficients. By using interactions for each of the functional groups present on the molecules, as well as some binary interaction coefficients, the activity of each of the solutions can be calculated. This information can be used to obtain information on liquid equilibria, which is useful in many thermodynamic calculations, such as chemical reactor design, and distillation calculations. The UNIFAC model was first published in 1975 by Fredenslund, Jones and John Prausnitz, a group of chemical ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Thermodynamic Free Energy
The thermodynamic free energy is a concept useful in the thermodynamics of chemical or thermal processes in engineering and science. The change in the free energy is the maximum amount of work that a thermodynamic system can perform in a process at constant temperature, and its sign indicates whether the process is thermodynamically favorable or forbidden. Since free energy usually contains potential energy, it is not absolute but depends on the choice of a zero point. Therefore, only relative free energy values, or changes in free energy, are physically meaningful. The free energy is a thermodynamic state function, like the internal energy, enthalpy, and entropy. The free energy is the portion of any first-law energy that is available to perform thermodynamic work at constant temperature, ''i.e.'', work mediated by thermal energy. Free energy is subject to irreversible loss in the course of such work. Since first-law energy is always conserved, it is evident that free energy ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Kelvin
The kelvin, symbol K, is the primary unit of temperature in the International System of Units (SI), used alongside its prefixed forms and the degree Celsius. It is named after the Belfast-born and University of Glasgow-based engineer and physicist William Thomson, 1st Baron Kelvin (1824–1907). The Kelvin scale is an absolute thermodynamic temperature scale, meaning it uses absolute zero as its null (zero) point. Historically, the Kelvin scale was developed by shifting the starting point of the much-older Celsius scale down from the melting point of water to absolute zero, and its increments still closely approximate the historic definition of a degree Celsius, but since 2019 the scale has been defined by fixing the Boltzmann constant to be exactly . Hence, one kelvin is equal to a change in the thermodynamic temperature that results in a change of thermal energy by . The temperature in degree Celsius is now defined as the temperature in kelvins minus 273.15, meanin ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Absolute Temperature
Thermodynamic temperature is a quantity defined in thermodynamics as distinct from kinetic theory or statistical mechanics. Historically, thermodynamic temperature was defined by Kelvin in terms of a macroscopic relation between thermodynamic work and heat transfer as defined in thermodynamics, but the kelvin was redefined by international agreement in 2019 in terms of phenomena that are now understood as manifestations of the kinetic energy of free motion of microscopic particles such as atoms, molecules, and electrons. From the thermodynamic viewpoint, for historical reasons, because of how it is defined and measured, this microscopic kinetic definition is regarded as an "empirical" temperature. It was adopted because in practice it can generally be measured more precisely than can Kelvin's thermodynamic temperature. A thermodynamic temperature reading of zero is of particular importance for the third law of thermodynamics. By convention, it is reported on the '' Kelvin scal ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Ideal Gas Constant
The molar gas constant (also known as the gas constant, universal gas constant, or ideal gas constant) is denoted by the symbol or . It is the molar equivalent to the Boltzmann constant, expressed in units of energy per temperature, temperature increment per amount of substance, i.e. the pressure–volume product, rather than energy per temperature increment per ''particle''. The constant is also a combination of the constants from Boyle's law, Charles's law, Avogadro's law, and Gay-Lussac's law. It is a physical constant that is featured in many fundamental equations in the physical sciences, such as the ideal gas law, the Arrhenius equation, and the Nernst equation. The gas constant is the constant of proportionality that relates the energy scale in physics to the temperature scale and the scale used for amount of substance. Thus, the value of the gas constant ultimately derives from historical decisions and accidents in the setting of units of energy, temperature and amount ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Arrhenius Equation
In physical chemistry, the Arrhenius equation is a formula for the temperature dependence of reaction rates. The equation was proposed by Svante Arrhenius in 1889, based on the work of Dutch chemist Jacobus Henricus van 't Hoff who had noted in 1884 that the van 't Hoff equation for the temperature dependence of equilibrium constants suggests such a formula for the rates of both forward and reverse reactions. This equation has a vast and important application in determining the rate of chemical reactions and for calculation of energy of activation. Arrhenius provided a physical justification and interpretation for the formula. Laidler, K. J. (1987) ''Chemical Kinetics'', Third Edition, Harper & Row, p. 42 Currently, it is best seen as an empirical relationship.Kenneth Connors, Chemical Kinetics, 1990, VCH Publishers It can be used to model the temperature variation of diffusion coefficients, population of crystal vacancies, creep rates, and many other thermally-induced processe ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Coordination Number
In chemistry, crystallography, and materials science, the coordination number, also called ligancy, of a central atom in a molecule or crystal is the number of atoms, molecules or ions bonded to it. The ion/molecule/atom surrounding the central ion/molecule/atom is called a ligand. This number is determined somewhat differently for molecules than for crystals. For molecules and polyatomic ions the coordination number of an atom is determined by simply counting the other atoms to which it is bonded (by either single or multiple bonds). For example, r(NH3)2Cl2Br2sup>− has Cr3+ as its central cation, which has a coordination number of 6 and is described as ''hexacoordinate''. The common coordination numbers are 4, 6 and 8. Molecules, polyatomic ions and coordination complexes In chemistry, coordination number, defined originally in 1893 by Alfred Werner, is the total number of neighbors of a central atom in a molecule or ion. The concept is most commonly applied to coordin ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Johannes Diderik Van Der Waals
Johannes Diderik van der Waals (; 23 November 1837 – 8 March 1923) was a Dutch theoretical physicist and thermodynamicist famous for his pioneering work on the equation of state for gases and liquids. Van der Waals started his career as a school teacher. He became the first physics professor of the University of Amsterdam when in 1877 the old Athenaeum was upgraded to Municipal University. Van der Waals won the 1910 Nobel Prize in physics for his work on the equation of state for gases and liquids. His name is primarily associated with the Van der Waals equation of state that describes the behavior of gases and their condensation to the liquid phase. His name is also associated with Van der Waals forces (forces between stable molecules), with Van der Waals molecules (small molecular clusters bound by Van der Waals forces), and with Van der Waals radii (sizes of molecules). As James Clerk Maxwell said, "there can be no doubt that the name of Van der Waals will soon be amo ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Phase Separation
Phase separation is the creation of two distinct phases from a single homogeneous mixture. The most common type of phase separation is between two immiscible liquids, such as oil and water. Colloids are formed by phase separation, though not all phase separations forms colloids - for example oil and water can form separated layers under gravity rather than remaining as microscopic droplets in suspension. Phase separation in cold gases A mixture of two helium isotopes (helium-3 and helium-4) in a certain range of temperatures and concentrations separates into parts. The initial mix of the two isotopes spontaneously separates into ^He-rich and ^3He-rich regions. Phase separation also exists in ultracold gas systems. It has been shown experimentally in a two-component ultracold Fermi gas case. The phase separation can compete with other phenomena as vortex lattice formation or an exotic Fulde-Ferrell-Larkin-Ovchinnikov phase. See also * Biomolecular condensate * Collo ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Ideal Solution
In chemistry, an ideal solution or ideal mixture is a solution that exhibits thermodynamic properties analogous to those of a mixture of ideal gases. The enthalpy of mixing is zero as is the volume change on mixing by definition; the closer to zero the enthalpy of mixing is, the more "ideal" the behavior of the solution becomes. The vapor pressures of the solvent and solute obey Raoult's law and Henry's law, respectively, and the activity coefficient (which measures deviation from ideality) is equal to one for each component. The concept of an ideal solution is fundamental to chemical thermodynamics and its applications, such as the explanation of colligative properties. Physical origin Ideality of solutions is analogous to ideality for gases, with the important difference that intermolecular interactions in liquids are strong and cannot simply be neglected as they can for ideal gases. Instead we assume that the mean strength of the interactions are the same between all th ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
COSMO-RS
COSMO-RS (short for COnductor like Screening MOdel for Real Solvents)"Conductor-like Screening Model for Real Solvents: A New Approach to the Quantitative Calculation of Solvation Phenomena", A. Klamt, J. Phys. Chem., 99, 2224-2235 (1995), DOI: 10.1021/j100007a062/ref> 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 solution. Perhaps in dilute solution a constant potential must be considered. As an initial step a quantum chemical COSMO calculation for all molecules is performed and the results (e.g. the screening charge density) are stored in a database. In a separate step COSMO-RS uses the stored COSMO results to calculate the chemical potential of the molecules in a liquid solvent or mixture. The resulting chemical potentials are the basis for other thermodynamic equilibri ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
