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Langevin Dynamics
In physics, Langevin dynamics is an approach to the mathematical modeling of the dynamics of molecular systems using the Langevin equation. It was originally developed by French physicist Paul Langevin. The approach is characterized by the use of simplified models while accounting for omitted degrees of freedom by the use of stochastic differential equations. Langevin dynamics simulations are a kind of Monte Carlo simulation. Overview Real world molecular systems occur in air or solvents, rather than in isolation, in a vacuum. Jostling of solvent or air molecules causes friction, and the occasional high velocity collision will perturb the system. Langevin dynamics attempts to extend molecular dynamics to allow for these effects. Also, Langevin dynamics allows temperature to be controlled as with a thermostat, thus approximating the canonical ensemble. Langevin dynamics mimics the viscous aspect of a solvent. It does not fully model an implicit solvent; specifically, the m ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Physics
Physics is the scientific study of matter, its Elementary particle, fundamental constituents, its motion and behavior through space and time, and the related entities of energy and force. "Physical science is that department of knowledge which relates to the order of nature, or, in other words, to the regular succession of events." It is one of the most fundamental scientific disciplines. "Physics is one of the most fundamental of the sciences. Scientists of all disciplines use the ideas of physics, including chemists who study the structure of molecules, paleontologists who try to reconstruct how dinosaurs walked, and climatologists who study how human activities affect the atmosphere and oceans. Physics is also the foundation of all engineering and technology. No engineer could design a flat-screen TV, an interplanetary spacecraft, or even a better mousetrap without first understanding the basic laws of physics. (...) You will come to see physics as a towering achievement of ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Dirac Delta
In mathematical analysis, the Dirac delta function (or distribution), also known as the unit impulse, is a generalized function on the real numbers, whose value is zero everywhere except at zero, and whose integral over the entire real line is equal to one. Thus it can be represented heuristically as \delta (x) = \begin 0, & x \neq 0 \\ , & x = 0 \end such that \int_^ \delta(x) dx=1. Since there is no function having this property, modelling the delta "function" rigorously involves the use of limits or, as is common in mathematics, measure theory and the theory of distributions. The delta function was introduced by physicist Paul Dirac, and has since been applied routinely in physics and engineering to model point masses and instantaneous impulses. It is called the delta function because it is a continuous analogue of the Kronecker delta function, which is usually defined on a discrete domain and takes values 0 and 1. The mathematical rigor of the delta function was ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Euler–Maruyama Method
In Itô calculus, the Euler–Maruyama method (also simply called the Euler method) is a method for the approximate numerical analysis, numerical solution of a stochastic differential equation (SDE). It is an extension of the Euler method for ordinary differential equations to stochastic differential equations named after Leonhard Euler and Gisiro Maruyama. The same generalization cannot be done for any arbitrary deterministic method. Definition Consider the stochastic differential equation (see Itô calculus) :\mathrm X_t = a(X_t, t) \, \mathrm t + b(X_t, t) \, \mathrm W_t, with initial condition ''X''0 = ''x''0, where ''W''''t'' denotes the Wiener process, and suppose that we wish to solve this SDE on some interval of time [0, ''T'']. Then the Euler–Maruyama approximation to the true solution ''X'' is the Markov chain ''Y'' defined as follows: * Partition the interval [0, ''T''] into ''N'' equal subintervals of width \Delta t>0: ::0 = \tau_ < \tau_ < \ ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Stochastic Differential Equation
A stochastic differential equation (SDE) is a differential equation in which one or more of the terms is a stochastic process, resulting in a solution which is also a stochastic process. SDEs have many applications throughout pure mathematics and are used to model various behaviours of stochastic models such as stock prices,Musiela, M., and Rutkowski, M. (2004), Martingale Methods in Financial Modelling, 2nd Edition, Springer Verlag, Berlin. random growth models or physical systems that are subjected to thermal fluctuations. SDEs have a random differential that is in the most basic case random white noise calculated as the distributional derivative of a Brownian motion or more generally a semimartingale. However, other types of random behaviour are possible, such as jump processes like Lévy processes or semimartingales with jumps. Stochastic differential equations are in general neither differential equations nor random differential equations. Random differential equation ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Thermostat
A thermostat is a regulating device component which senses the temperature of a physical system and performs actions so that the system's temperature is maintained near a desired setpoint. Thermostats are used in any device or system that heats or cools to a setpoint temperature. Examples include building heating, central heating, air conditioners, HVAC systems, water heaters, as well as kitchen equipment including ovens and refrigerators and medical and scientific incubators. In scientific literature, these devices are often broadly classified as thermostatically controlled loads (TCLs). Thermostatically controlled loads comprise roughly 50% of the overall electricity demand in the United States. A thermostat operates as a "closed loop" control device, as it seeks to reduce the error between the desired and measured temperatures. Sometimes a thermostat combines both the sensing and control action elements of a controlled system, such as in an automotive thermostat ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Quaternion
In mathematics, the quaternion number system extends the complex numbers. Quaternions were first described by the Irish mathematician William Rowan Hamilton in 1843 and applied to mechanics in three-dimensional space. The algebra of quaternions is often denoted by (for ''Hamilton''), or in blackboard bold by \mathbb H. Quaternions are not a field, because multiplication of quaternions is not, in general, commutative. Quaternions provide a definition of the quotient of two vectors in a three-dimensional space. Quaternions are generally represented in the form a + b\,\mathbf i + c\,\mathbf j +d\,\mathbf k, where the coefficients , , , are real numbers, and , are the ''basis vectors'' or ''basis elements''. Quaternions are used in pure mathematics, but also have practical uses in applied mathematics, particularly for calculations involving three-dimensional rotations, such as in three-dimensional computer graphics, computer vision, robotics, magnetic resonance i ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
National Institute Of Standards And Technology
The National Institute of Standards and Technology (NIST) is an agency of the United States Department of Commerce whose mission is to promote American innovation and industrial competitiveness. NIST's activities are organized into Outline of physical science, physical science laboratory programs that include Nanotechnology, nanoscale science and technology, engineering, information technology, neutron research, material measurement, and physical measurement. From 1901 to 1988, the agency was named the National Bureau of Standards. History Background The Articles of Confederation, ratified by the colonies in 1781, provided: The United States in Congress assembled shall also have the sole and exclusive right and power of regulating the alloy and value of coin struck by their own authority, or by that of the respective states—fixing the standards of weights and measures throughout the United States. Article 1, section 8, of the Constitution of the United States, ratified i ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Molecule
A molecule is a group of two or more atoms that are held together by Force, attractive forces known as chemical bonds; depending on context, the term may or may not include ions that satisfy this criterion. In quantum physics, organic chemistry, and biochemistry, the distinction from ions is dropped and ''molecule'' is often used when referring to polyatomic ions. A molecule may be homonuclear, that is, it consists of atoms of one chemical element, e.g. two atoms in the oxygen molecule (O2); or it may be heteronuclear, a chemical compound composed of more than one element, e.g. water (molecule), water (two hydrogen atoms and one oxygen atom; H2O). In the kinetic theory of gases, the term ''molecule'' is often used for any gaseous particle regardless of its composition. This relaxes the requirement that a molecule contains two or more atoms, since the noble gases are individual atoms. Atoms and complexes connected by non-covalent interactions, such as hydrogen bonds or ionic ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Rotation
Rotation or rotational/rotary motion is the circular movement of an object around a central line, known as an ''axis of rotation''. A plane figure can rotate in either a clockwise or counterclockwise sense around a perpendicular axis intersecting anywhere inside or outside the figure at a ''center of rotation''. A solid figure has an infinite number of possible axes and angles of rotation, including chaotic rotation (between arbitrary orientation (geometry), orientations), in contrast to rotation around a fixed axis, rotation around a axis. The special case of a rotation with an internal axis passing through the body's own center of mass is known as a spin (or ''autorotation''). In that case, the surface intersection of the internal ''spin axis'' can be called a ''pole''; for example, Earth's rotation defines the geographical poles. A rotation around an axis completely external to the moving body is called a revolution (or ''orbit''), e.g. Earth's orbit around the Sun. The en ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Symplectic Integrator
In mathematics, a symplectic integrator (SI) is a Numerical ordinary differential equations, numerical integration scheme for Hamiltonian systems. Symplectic integrators form the subclass of geometric integrators which, by definition, are canonical transformations. They are widely used in nonlinear dynamics, molecular dynamics, discrete element methods, particle accelerator, accelerator physics, plasma physics, quantum physics, and celestial mechanics. Introduction Symplectic integrators are designed for the numerical solution of Hamilton's equations, which read \dot p = -\frac \quad\mbox\quad \dot q = \frac, where q denotes the position coordinates, p the momentum coordinates, and H is the Hamiltonian. The set of position and momentum coordinates (q,p) are called canonical coordinates. (See Hamiltonian mechanics for more background.) The time evolution of Hamilton's equations is a symplectomorphism, meaning that it conserves the symplectic 2-form dp \wedge dq. A numerical sche ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Brownian Dynamics
In physics, Brownian dynamics is a mathematical approach for describing the dynamics of molecular systems in the diffusive regime. It is a simplified version of Langevin dynamics and corresponds to the limit where no average acceleration takes place. This approximation is also known as overdamped Langevin dynamics or as Langevin dynamics without inertia. Definition In Brownian dynamics, the following equation of motion is used to describe the dynamics of a stochastic system with coordinates X=X(t): : \dot = - \frac \nabla U(X) + \sqrt R(t). where: * \dot is the velocity, the dot being a time derivative * U(X) is the particle interaction potential * \nabla is the gradient operator, such that - \nabla U(X) is the force calculated from the particle interaction potential * k_\text is the Boltzmann constant * T is the temperature * D is a diffusion coefficient * R(t) is a white noise term, satisfying \left\langle R(t) \right\rangle =0 and \left\langle R(t)R(t') \right\rangle = \de ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Brownian Motion
Brownian motion is the random motion of particles suspended in a medium (a liquid or a gas). The traditional mathematical formulation of Brownian motion is that of the Wiener process, which is often called Brownian motion, even in mathematical sources. This motion pattern typically consists of Randomness, random fluctuations in a particle's position inside a fluid sub-domain, followed by a relocation to another sub-domain. Each relocation is followed by more fluctuations within the new closed volume. This pattern describes a fluid at thermal equilibrium, defined by a given temperature. Within such a fluid, there exists no preferential direction of flow (as in transport phenomena). More specifically, the fluid's overall Linear momentum, linear and Angular momentum, angular momenta remain null over time. The Kinetic energy, kinetic energies of the molecular Brownian motions, together with those of molecular rotations and vibrations, sum up to the caloric component of a fluid's in ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
