|
Ornstein–Zernike Equation
In statistical mechanics the Ornstein–Zernike (OZ) equation is an integral equation introduced by Leonard Ornstein and Frits Zernike that relates different correlation functions with each other. Together with a closure relation, it is used to compute the structure factor and thermodynamic state functions of amorphous matter like liquids or colloids. Context The OZ equation has practical importance as a foundation for approximations for computing the pair correlation function of molecules or ions in liquids, or of colloidal particles. The pair correlation function is related via Fourier transform to the static structure factor, which can be determined experimentally using X-ray diffraction or neutron diffraction. The OZ equation relates the pair correlation function to the direct correlation function. The direct correlation function is only used in connection with the OZ equation, which can actually be seen as its definition. Besides the OZ equation, other methods for the c ... [...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] |
Correlation Length
A correlation function is a function that gives the statistical correlation between random variables, contingent on the spatial or temporal distance between those variables. If one considers the correlation function between random variables representing the same quantity measured at two different points, then this is often referred to as an autocorrelation function, which is made up of autocorrelations. Correlation functions of different random variables are sometimes called cross-correlation functions to emphasize that different variables are being considered and because they are made up of cross-correlations. Correlation functions are a useful indicator of dependencies as a function of distance in time or space, and they can be used to assess the distance required between sample points for the values to be effectively uncorrelated. In addition, they can form the basis of rules for interpolating values at points for which there are no observations. Correlation functions used ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Mean Spherical Approximation
There are several kinds of mean in mathematics, especially in statistics. Each mean serves to summarize a given group of data, often to better understand the overall value (magnitude and sign) of a given data set. For a data set, the ''arithmetic mean'', also known as "arithmetic average", is a measure of central tendency of a finite set of numbers: specifically, the sum of the values divided by the number of values. The arithmetic mean of a set of numbers ''x''1, ''x''2, ..., x''n'' is typically denoted using an overhead bar, \bar. If the data set were based on a series of observations obtained by sampling from a statistical population, the arithmetic mean is the ''sample mean'' (\bar) to distinguish it from the mean, or expected value, of the underlying distribution, the ''population mean'' (denoted \mu or \mu_x).Underhill, L.G.; Bradfield d. (1998) ''Introstat'', Juta and Company Ltd.p. 181/ref> Outside probability and statistics, a wide range of other notions of mean are o ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Hypernetted-chain Equation
In statistical mechanics the hypernetted-chain equation is a closure relation to solve the Ornstein–Zernike equation which relates the direct correlation function to the total correlation function. It is commonly used in fluid theory to obtain e.g. expressions for the radial distribution function. It is given by: : \ln y(r_) =\ln g(r_) + \beta u(r_) =\rho \int \left (r_) - \ln g(r_) - \beta u(r_)\righth(r_) \, d \mathbf, \, where \rho = \frac is the number density of molecules, h(r) = g(r)-1, g(r) is the radial distribution function, u(r) is the direct interaction between pairs. \beta = \frac with T being the Thermodynamic temperature and k_ the Boltzmann constant. Derivation The direct correlation function represents the direct correlation between two particles in a system containing ''N'' − 2 other particles. It can be represented by : c(r)=g_(r) - g_(r) \, where g_(r)=g(r) = \exp \beta w(r)/math> (with w(r) the potential of mean force) and g_(r) is ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Percus–Yevick Approximation
In statistical mechanics the Percus–Yevick approximation is a closure relation to solve the Ornstein–Zernike equation. It is also referred to as the Percus–Yevick equation. It is commonly used in fluid theory to obtain e.g. expressions for the radial distribution function. The approximation is named after Jerome K. Percus and George J. Yevick. Derivation The direct correlation function represents the direct correlation between two particles in a system containing ''N'' − 2 other particles. It can be represented by : c(r)=g_(r) - g_(r) \, where g_(r) is the radial distribution function, i.e. g(r)=\exp \beta w(r)/math> (with ''w''(''r'') the potential of mean force) and g_(r) is the radial distribution function without the direct interaction between pairs u(r) included; i.e. we write g_(r)=\exp \beta(w(r)-u(r))/math>. Thus we ''approximate'' ''c''(''r'') by : c(r)=e^- e^. \, If we introduce the function y(r)=e^g(r) into the approximation for ''c''(''r'' ... [...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] |
Boltzmann Factor
Factor, a Latin word meaning "who/which acts", may refer to: Commerce * Factor (agent), a person who acts for, notably a mercantile and colonial agent * Factor (Scotland), a person or firm managing a Scottish estate * Factors of production, such a factor is a resource used in the production of goods and services Science and technology Biology * Coagulation factors, substances essential for blood coagulation * Environmental factor, any abiotic or biotic factor that affects life * Enzyme, proteins that catalyze chemical reactions * Factor B, and factor D, peptides involved in the alternate pathway of immune system complement activation * Transcription factor, a protein that binds to specific DNA sequences Computer science and information technology * Factor (programming language), a concatenative stack-oriented programming language * Factor (Unix), a utility for factoring an integer into its prime factors * Factor, a substring, a subsequence of consecutive symbols in a s ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Closure (mathematics)
In mathematics, a subset of a given set is closed under an operation of the larger set if performing that operation on members of the subset always produces a member of that subset. For example, the natural numbers are closed under addition, but not under subtraction: is not a natural number, although both 1 and 2 are. Similarly, a subset is said to be closed under a ''collection'' of operations if it is closed under each of the operations individually. The closure of a subset is the result of a closure operator applied to the subset. The ''closure'' of a subset under some operations is the smallest subset that is closed under these operations. It is often called the ''span'' (for example linear span) or the ''generated set''. Definitions Let be a set equipped with one or several methods for producing elements of from other elements of . Operations and (partial) multivariate function are examples of such methods. If is a topological space, the limit of a sequence of element ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Convolution Theorem
In mathematics, the convolution theorem states that under suitable conditions the Fourier transform of a convolution of two functions (or signals) is the pointwise product of their Fourier transforms. More generally, convolution in one domain (e.g., time domain) equals point-wise multiplication in the other domain (e.g., frequency domain). Other versions of the convolution theorem are applicable to various Fourier-related transforms. Functions of a continuous variable Consider two functions g(x) and h(x) with Fourier transforms G and H: \begin G(f) &\triangleq \mathcal\(f) = \int_^g(x) e^ \, dx, \quad f \in \mathbb\\ H(f) &\triangleq \mathcal\(f) = \int_^h(x) e^ \, dx, \quad f \in \mathbb \end where \mathcal denotes the Fourier transform operator. The transform may be normalized in other ways, in which case constant scaling factors (typically 2\pi or \sqrt) will appear in the convolution theorem below. The convolution of g and h is defined by: r(x) = \(x) \triangleq \int_^ g(\t ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Fourier Transforms
A Fourier transform (FT) is a mathematical transform that decomposes functions into frequency components, which are represented by the output of the transform as a function of frequency. Most commonly functions of time or space are transformed, which will output a function depending on temporal frequency or spatial frequency respectively. That process is also called ''analysis''. An example application would be decomposing the waveform of a musical chord into terms of the intensity of its constituent pitches. The term ''Fourier transform'' refers to both the frequency domain representation and the mathematical operation that associates the frequency domain representation to a function of space or time. The Fourier transform of a function is a complex-valued function representing the complex sinusoids that comprise the original function. For each frequency, the magnitude (absolute value) of the complex value represents the amplitude of a constituent complex sinusoid with that ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Convolution
In mathematics (in particular, functional analysis), convolution is a operation (mathematics), mathematical operation on two function (mathematics), functions ( and ) that produces a third function (f*g) that expresses how the shape of one is modified by the other. The term ''convolution'' refers to both the result function and to the process of computing it. It is defined as the integral of the product of the two functions after one is reflected about the y-axis and shifted. The choice of which function is reflected and shifted before the integral does not change the integral result (see #Properties, commutativity). The integral is evaluated for all values of shift, producing the convolution function. Some features of convolution are similar to cross-correlation: for real-valued functions, of a continuous or discrete variable, convolution (f*g) differs from cross-correlation (f \star g) only in that either or is reflected about the y-axis in convolution; thus it is a cross-c ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
