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Kirkwood–Buff Solution Theory
The Kirkwood–Buff (KB) solution theory, due to John G. Kirkwood and Frank P. Buff, links macroscopic (bulk) properties to microscopic (molecular) details. Using statistical mechanics, the KB theory derives thermodynamic quantities from pair correlation functions between all molecules in a multi-component solution. The KB theory proves to be a valuable tool for validation of molecular simulations, as well as for the molecular-resolution elucidation of the mechanisms underlying various physical processes. For example, it has numerous applications in biologically relevant systems. The reverse process is also possible; the so-called reverse Kirkwood–Buff (reverse-KB) theory, due to Arieh Ben-Naim, derives molecular details from thermodynamic (bulk) measurements. This advancement allows the use of the KB formalism to formulate predictions regarding microscopic properties on the basis of macroscopic information. The radial distribution function The radial distribution function ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
John G
John is a common English name and surname: * John (given name) * John (surname) John may also refer to: New Testament Works * Gospel of John, a title often shortened to John * First Epistle of John, often shortened to 1 John * Second Epistle of John, often shortened to 2 John * Third Epistle of John, often shortened to 3 John People * John the Baptist (died c. AD 30), regarded as a prophet and the forerunner of Jesus Christ * John the Apostle (lived c. AD 30), one of the twelve apostles of Jesus * John the Evangelist, assigned author of the Fourth Gospel, once identified with the Apostle * John of Patmos, also known as John the Divine or John the Revelator, the author of the Book of Revelation, once identified with the Apostle * John the Presbyter, a figure either identified with or distinguished from the Apostle, the Evangelist and John of Patmos Other people with the given name Religious figures * John, father of Andrew the Apostle and Saint Peter * Pope Joh ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Frank P
Frank or Franks may refer to: People * Frank (given name) * Frank (surname) * Franks (surname) * Franks, a medieval Germanic people * Frank, a term in the Muslim world for all western Europeans, particularly during the Crusades - see Farang Currency * Liechtenstein franc or frank, the currency of Liechtenstein since 1920 * Swiss franc or frank, the currency of Switzerland since 1850 * Westphalian frank, currency of the Kingdom of Westphalia between 1808 and 1813 * The currencies of the German-speaking cantons of Switzerland (1803–1814): ** Appenzell frank ** Argovia frank ** Basel frank ** Berne frank ** Fribourg frank ** Glarus frank ** Graubünden frank ** Luzern frank ** Schaffhausen frank ** Schwyz frank ** Solothurn frank ** St. Gallen frank ** Thurgau frank ** Unterwalden frank ** Uri frank ** Zürich frank Places * Frank, Alberta, Canada, an urban community, formerly a village * Franks, Illinois, United States, an unincorporated community * Franks, Missouri, Unit ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Statistical Mechanics
In physics, statistical mechanics is a mathematical framework that applies statistical methods and probability theory to large assemblies of microscopic entities. It does not assume or postulate any natural laws, but explains the macroscopic behavior of nature from the behavior of such ensembles. Statistical mechanics arose out of the development of classical thermodynamics, a field for which it was successful in explaining macroscopic physical properties—such as temperature, pressure, and heat capacity—in terms of microscopic parameters that fluctuate about average values and are characterized by probability distributions. This established the fields of statistical thermodynamics and statistical physics. The founding of the field of statistical mechanics is generally credited to three physicists: *Ludwig Boltzmann, who developed the fundamental interpretation of entropy in terms of a collection of microstates *James Clerk Maxwell, who developed models of probability distr ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Pair Correlation Function
In statistical mechanics, the radial distribution function, (or pair correlation function) g(r) in a system of particles (atoms, molecules, colloids, etc.), describes how density varies as a function of distance from a reference particle. If a given particle is taken to be at the origin O, and if \rho =N/V is the average number density of particles, then the local time-averaged density at a distance r from O is \rho g(r). This simplified definition holds for a homogeneous and isotropic system. A more general case will be considered below. In simplest terms it is a measure of the probability of finding a particle at a distance of r away from a given reference particle, relative to that for an ideal gas. The general algorithm involves determining how many particles are within a distance of r and r+dr away from a particle. This general theme is depicted to the right, where the red particle is our reference particle, and blue particles are those whose centers are within the circul ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Arieh Ben-Naim
Arieh Ben-Naim ( he, אריה בן-נאים; Jerusalem, 11 July 1934) is a professor of physical chemistry who retired in 2003 from the Hebrew University of Jerusalem. He has made major contributions over 40 years to the theory of the structure of water, aqueous solutions and hydrophobic-hydrophilic interactions. He is mainly concerned with theoretical and experimental aspects of the general theory of liquids and solutions. In recent years, he has advocated the use of information theory to better understand and advance statistical mechanics and thermodynamics. Contributions to the theory of liquids Books written by Arieh Ben-Naim: * Water and Aqueous Solutions: Introduction to a Molecular Theory. 1974, (out of print). * Hydrophobic Interactions. 1980, . * Molecular Theory of Solutions. 2006, . * Molecular Theory of Water and Aqueous Solutions: Understanding Water. 2009, . * Molecular Theory of Water and Aqueous Solutions, Part II: The role of Water in Protein Folding, Self a ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Radial Distribution Function
In statistical mechanics, the radial distribution function, (or pair correlation function) g(r) in a system of particles (atoms, molecules, colloids, etc.), describes how density varies as a function of distance from a reference particle. If a given particle is taken to be at the origin O, and if \rho =N/V is the average number density of particles, then the local time-averaged density at a distance r from O is \rho g(r). This simplified definition holds for a homogeneous and isotropic system. A more general case will be considered below. In simplest terms it is a measure of the probability of finding a particle at a distance of r away from a given reference particle, relative to that for an ideal gas. The general algorithm involves determining how many particles are within a distance of r and r+dr away from a particle. This general theme is depicted to the right, where the red particle is our reference particle, and blue particles are those whose centers are within the circul ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Spherical Symmetry
In geometry, circular symmetry is a type of continuous symmetry for a planar object that can be rotated by any arbitrary angle and map onto itself. Rotational circular symmetry is isomorphic with the circle group in the complex plane, or the special orthogonal group SO(2), and unitary group U(1). Reflective circular symmetry is isomorphic with the orthogonal group O(2). Two dimensions A 2-dimensional object with circular symmetry would consist of concentric circles and annular domains. Rotational circular symmetry has all cyclic symmetry, Z''n'' as subgroup symmetries. Reflective circular symmetry has all dihedral symmetry, Dih''n'' as subgroup symmetries. Three dimensions In 3-dimensions, a surface or solid of revolution has circular symmetry around an axis, also called cylindrical symmetry or axial symmetry. An example is a right circular cone. Circular symmetry in 3 dimensions has all pyramidal symmetry, C''n''v as subgroups. A double-cone, bicone, cylinder, toro ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Potential Of Mean Force
When examining a system computationally one may be interested in knowing how the free energy changes as a function of some inter- or intramolecular coordinate (such as the distance between two atoms or a torsional angle). The free energy surface along the chosen coordinate is referred to as the potential of mean force (PMF). If the system of interest is in a solvent, then the PMF also incorporates the solvent effects. General description The PMF can be obtained in Monte Carlo or molecular dynamics simulations to examine how a system's energy changes as a function of some specific reaction coordinate parameter. For example, it may examine how the system's energy changes as a function of the distance between two residues, or as a protein is pulled through a lipid bilayer. It can be a geometrical coordinate or a more general energetic (solvent) coordinate. Often PMF simulations are used in conjunction with umbrella sampling, because typically the PMF simulation will fail to adequately s ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Partial Molar Volume
In thermodynamics, a partial molar property is a quantity which describes the variation of an extensive property of a solution or mixture with changes in the molar composition of the mixture at constant temperature and pressure. It is the partial derivative of the extensive property with respect to the amount (number of moles) of the component of interest. Every extensive property of a mixture has a corresponding partial molar property. Definition The partial molar volume is broadly understood as the contribution that a component of a mixture makes to the overall volume of the solution. However, there is more to it than this: When one mole of water is added to a large volume of water at 25 °C, the volume increases by 18 cm3. The molar volume of pure water would thus be reported as 18 cm3 mol−1. However, addition of one mole of water to a large volume of pure ethanol results in an increase in volume of only 14 cm3. The reason that the increase is differe ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Molar Concentration
Molar concentration (also called molarity, amount concentration or substance concentration) is a measure of the concentration of a chemical species, in particular of a solute in a solution, in terms of amount of substance per unit volume of solution. In chemistry, the most commonly used unit for molarity is the number of moles per liter, having the unit symbol mol/L or mol/ dm3 in SI unit. A solution with a concentration of 1 mol/L is said to be 1 molar, commonly designated as 1 M. Definition Molar concentration or molarity is most commonly expressed in units of moles of solute per litre of solution. For use in broader applications, it is defined as amount of substance of solute per unit volume of solution, or per unit volume available to the species, represented by lowercase c: :c = \frac = \frac = \frac. Here, n is the amount of the solute in moles, N is the number of constituent particles present in volume V (in litres) of the solution, and N_\text is the Av ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Boltzmann Constant
The Boltzmann constant ( or ) is the proportionality factor that relates the average relative kinetic energy of particles in a gas with the thermodynamic temperature of the gas. It occurs in the definitions of the kelvin and the gas constant, and in Planck's law of black-body radiation and Boltzmann's entropy formula, and is used in calculating thermal noise in resistors. The Boltzmann constant has dimensions of energy divided by temperature, the same as entropy. It is named after the Austrian scientist Ludwig Boltzmann. As part of the 2019 redefinition of SI base units, the Boltzmann constant is one of the seven " defining constants" that have been given exact definitions. They are used in various combinations to define the seven SI base units. The Boltzmann constant is defined to be exactly . Roles of the Boltzmann constant Macroscopically, the ideal gas law states that, for an ideal gas, the product of pressure and volume is proportional to the product of amount of ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Osmotic Pressure
Osmotic pressure is the minimum pressure which needs to be applied to a solution to prevent the inward flow of its pure solvent across a semipermeable membrane. It is also defined as the measure of the tendency of a solution to take in a pure solvent by osmosis. Potential osmotic pressure is the maximum osmotic pressure that could develop in a solution if it were separated from its pure solvent by a semipermeable membrane. Osmosis occurs when two solutions containing different concentrations of solute are separated by a selectively permeable membrane. Solvent molecules pass preferentially through the membrane from the low-concentration solution to the solution with higher solute concentration. The transfer of solvent molecules will continue until equilibrium is attained. Theory and measurement Jacobus van 't Hoff found a quantitative relationship between osmotic pressure and solute concentration, expressed in the following equation: :\Pi = icRT where \Pi is osmotic p ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
