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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] |
Permutation
In mathematics, a permutation of a set is, loosely speaking, an arrangement of its members into a sequence or linear order, or if the set is already ordered, a rearrangement of its elements. The word "permutation" also refers to the act or process of changing the linear order of an ordered set. Permutations differ from combinations, which are selections of some members of a set regardless of order. For example, written as tuples, there are six permutations of the set , namely (1, 2, 3), (1, 3, 2), (2, 1, 3), (2, 3, 1), (3, 1, 2), and (3, 2, 1). These are all the possible orderings of this three-element set. Anagrams of words whose letters are different are also permutations: the letters are already ordered in the original word, and the anagram is a reordering of the letters. The study of permutations of finite sets is an important topic in the fields of combinatorics and group theory. Permutations are used in almost every branch of mathematics, and in many other fields of scie ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Virial Coefficient
Virial coefficients B_i appear as coefficients in the virial expansion of the pressure of a many-particle system in powers of the density, providing systematic corrections to the ideal gas law. They are characteristic of the interaction potential between the particles and in general depend on the temperature. The second virial coefficient B_2 depends only on the pair interaction between the particles, the third (B_3) depends on 2- and non-additive 3-body interactions, and so on. Derivation The first step in obtaining a closed expression for virial coefficients is a cluster expansion of the grand canonical partition function : \Xi = \sum_ = e^ Here p is the pressure, V is the volume of the vessel containing the particles, k_B is Boltzmann's constant, T is the absolute temperature, \lambda =\exp mu/(k_BT) is the fugacity, with \mu the chemical potential. The quantity Q_n is the canonical partition function of a subsystem of n particles: : Q_n = \operatorname e^ Here H(1,2,\ld ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Pair Potential
In physics, a pair potential is a function that describes the potential energy of two interacting objects solely as a function of the distance between them. Examples of pair potentials include the Coulomb's law in electrodynamics, Newton's law of universal gravitation in mechanics, and the Lennard-Jones potential and the Morse potential in computational chemistry. Pair potentials are very common in physics and computational chemistry and biology; exceptions are very rare. An example of a potential energy function that is ''not'' a pair potential is the three-body Axilrod-Teller potential. Another example is the Stillinger-Weber potential for silicon Silicon is a chemical element with the symbol Si and atomic number 14. It is a hard, brittle crystalline solid with a blue-grey metallic luster, and is a tetravalent metalloid and semiconductor. It is a member of group 14 in the periodic ta ..., which includes the angle in a triangle of silicon atoms as an input paramete ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Virial Equation
In physics, chemistry, and thermodynamics, an equation of state is a thermodynamic equation relating state variables, which describe the state of matter under a given set of physical conditions, such as pressure, volume, temperature, or internal energy. Most modern equations of state are formulated in the Helmholtz free energy. Equations of state are useful in describing the properties of pure substances and mixtures in liquids, gases, and solid states as well as the state of matter in the interior of stars. Overview At present, there is no single equation of state that accurately predicts the properties of all substances under all conditions. An example of an equation of state correlates densities of gases and liquids to temperatures and pressures, known as the ideal gas law, which is roughly accurate for weakly polar gases at low pressures and moderate temperatures. This equation becomes increasingly inaccurate at higher pressures and lower temperatures, and fails to predict ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Jean-Pierre Hansen
Jean-Pierre Hansen FRS (born 10 May 1942) is a Luxembourgian chemist and an emeritus professor of the University of Cambridge. Education Hansen gained a PhD from Paris-Sud 11 University in 1969, the same year working as a staff scientist for the French National Centre for Scientific Research. Career and research In 1970, Hansen he moved to the United States to do postdoctoral work at Cornell University before moving back to France in 1973 to work as an associate professor at Pierre and Marie Curie University. He became a full professor in 1977, and in 1980 moved to Grenoble to work as a visiting scientist at Institut Laue-Langevin. In 1986 he became research director at École Normale Supérieure de Lyon, and in 1987 founded the physics laboratory there. In 1990 the French Academy of Sciences awarded him the Grand Prix de l'Etat for his work, and between 1994 and 1997 he worked as a visiting professor at the physical chemistry department of the University of Oxford; he moved C ... [...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] |
David Chandler (chemist)
David Chandler (October 15, 1944 – April 18, 2017) was a physical chemist and a professor at the University of California, Berkeley. He was a member of the United States National Academy of Sciences and a winner of the Irving Langmuir Award. He published two books and over 300 scientific articles. Biography Chandler was born in New York City in 1944. He was the Bruce H. Mahan Professor of Chemistry at the University of California, Berkeley. He received his S.B. degree in chemistry from MIT in 1966, and his Ph.D. in chemical Physics at Harvard in 1969. He began his academic career as an assistant professor in 1970 at the University of Illinois, Urbana-Champaign, rising through the ranks to become a full professor in 1977. Prior to joining the Berkeley faculty in 1986, Chandler spent two years as professor of chemistry at the University of Pennsylvania. Chandler's primary area of research was statistical mechanics. With it, he created many of the basic techniques with which ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Compressibility Equation
In statistical mechanics and thermodynamics the compressibility equation refers to an equation which relates the isothermal compressibility (and indirectly the pressure) to the structure of the liquid. It reads:kT\left(\frac\right)=1+\rho \int_V \mathrm \mathbf (r)-1where \rho is the number density, g(r) is the radial distribution function and kT\left(\frac\right) is the isothermal compressibility. Using the Fourier representation of the Ornstein-Zernike equation the compressibility equation can be rewritten in the form: \frac\left(\frac\right) = \frac=\frac=1-\rho\hat(0)=1-\rho \int c(r) \mathrm \mathbf where h(r) and c(r) are the indirect and direct correlation functions respectively. The compressibility equation is one of the many integral equations in 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 an ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Compressibility
In thermodynamics and fluid mechanics, the compressibility (also known as the coefficient of compressibility or, if the temperature is held constant, the isothermal compressibility) is a measure of the instantaneous relative volume change of a fluid or solid as a response to a pressure (or mean stress) change. In its simple form, the compressibility \kappa (denoted in some fields) may be expressed as :\beta =-\frac\frac, where is volume and is pressure. The choice to define compressibility as the negative of the fraction makes compressibility positive in the (usual) case that an increase in pressure induces a reduction in volume. The reciprocal of compressibility at fixed temperature is called the isothermal bulk modulus. Definition The specification above is incomplete, because for any object or system the magnitude of the compressibility depends strongly on whether the process is isentropic or isothermal. Accordingly, isothermal compressibility is defined: :\beta_T=-\frac ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Distribution (mathematics)
Distributions, also known as Schwartz distributions or generalized functions, are objects that generalize the classical notion of functions in mathematical analysis. Distributions make it possible to differentiate functions whose derivatives do not exist in the classical sense. In particular, any locally integrable function has a distributional derivative. Distributions are widely used in the theory of partial differential equations, where it may be easier to establish the existence of distributional solutions than classical solutions, or where appropriate classical solutions may not exist. Distributions are also important in physics and engineering where many problems naturally lead to differential equations whose solutions or initial conditions are singular, such as the Dirac delta function. A function f is normally thought of as on the in the function domain by "sending" a point x in its domain to the point f(x). Instead of acting on points, distribution theory reinterpr ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Neutron Diffraction
Neutron diffraction or elastic neutron scattering is the application of neutron scattering to the determination of the atomic and/or magnetic structure of a material. A sample to be examined is placed in a beam of thermal or cold neutrons to obtain a diffraction pattern that provides information of the structure of the material. The technique is similar to X-ray diffraction but due to their different scattering properties, neutrons and X-rays provide complementary information: X-Rays are suited for superficial analysis, strong x-rays from synchrotron radiation are suited for shallow depths or thin specimens, while neutrons having high penetration depth are suited for bulk samples.Measurement of residual stress in materials using neutrons |
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