Molecular dynamicsMolecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system. In the most common version, the trajectories of atoms and molecules are determined by numerically solving Newton's equations of motion for a system of interacting particles, where forces between the particles and their potential energies are often calculated using interatomic potentials or molecular mechanical force fields.
Langevin equationIn physics, a Langevin equation (named after Paul Langevin) is a stochastic differential equation describing how a system evolves when subjected to a combination of deterministic and fluctuating ("random") forces. The dependent variables in a Langevin equation typically are collective (macroscopic) variables changing only slowly in comparison to the other (microscopic) variables of the system. The fast (microscopic) variables are responsible for the stochastic nature of the Langevin equation.
Computational chemistryComputational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical chemistry, incorporated into computer programs, to calculate the structures and properties of molecules, groups of molecules, and solids. It is essential because, apart from relatively recent results concerning the hydrogen molecular ion (dihydrogen cation, see references therein for more details), the quantum many-body problem cannot be solved analytically, much less in closed form.
Brownian motionBrownian motion is the random motion of particles suspended in a medium (a liquid or a gas). This motion pattern typically consists of 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).
Harmonic oscillatorIn classical mechanics, a harmonic oscillator is a system that, when displaced from its equilibrium position, experiences a restoring force F proportional to the displacement x: where k is a positive constant. If F is the only force acting on the system, the system is called a simple harmonic oscillator, and it undergoes simple harmonic motion: sinusoidal oscillations about the equilibrium point, with a constant amplitude and a constant frequency (which does not depend on the amplitude).
Quantum chemistryQuantum chemistry, also called molecular quantum mechanics, is a branch of physical chemistry focused on the application of quantum mechanics to chemical systems, particularly towards the quantum-mechanical calculation of electronic contributions to physical and chemical properties of molecules, materials, and solutions at the atomic level. These calculations include systematically applied approximations intended to make calculations computationally feasible while still capturing as much information about important contributions to the computed wave functions as well as to observable properties such as structures, spectra, and thermodynamic properties.
Kinetic theory of gasesThe kinetic theory of gases is a simple, historically significant classical model of the thermodynamic behavior of gases, with which many principal concepts of thermodynamics were established. The model describes a gas as a large number of identical submicroscopic particles (atoms or molecules), all of which are in constant, rapid, random motion. Their size is assumed to be much smaller than the average distance between the particles. The particles undergo random elastic collisions between themselves and with the enclosing walls of the container.
Force field (chemistry)In the context of chemistry and molecular modelling, a force field is a computational method that is used to estimate the forces between atoms within molecules and also between molecules. More precisely, the force field refers to the functional form and parameter sets used to calculate the potential energy of a system of atoms or coarse-grained particles in molecular mechanics, molecular dynamics, or Monte Carlo simulations. The parameters for a chosen energy function may be derived from experiments in physics and chemistry, calculations in quantum mechanics, or both.
DampingDamping is an influence within or upon an oscillatory system that has the effect of reducing or preventing its oscillation. In physical systems, damping is produced by processes that dissipate the energy stored in the oscillation. Examples include viscous drag (a liquid's viscosity can hinder an oscillatory system, causing it to slow down; see viscous damping) in mechanical systems, resistance in electronic oscillators, and absorption and scattering of light in optical oscillators.
Stochastic differential equationA 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, 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 derivative of a Brownian motion or more generally a semimartingale.
Kinetic energyIn physics, the kinetic energy of an object is the form of energy that it possesses due to its motion. It is defined as the work needed to accelerate a body of a given mass from rest to its stated velocity. Having gained this energy during its acceleration, the body maintains this kinetic energy unless its speed changes. The same amount of work is done by the body when decelerating from its current speed to a state of rest.
ExplanationAn explanation is a set of statements usually constructed to describe a set of facts which clarifies the causes, context, and consequences of those facts. It may establish rules or laws, and may clarify the existing rules or laws in relation to any objects or phenomena examined. Explanation, in philosophy, is a set of statements that makes intelligible the existence or occurrence of an object, event, or state of affairs.
Dimensional analysisIn engineering and science, dimensional analysis is the analysis of the relationships between different physical quantities by identifying their base quantities (such as length, mass, time, and electric current) and units of measurement (such as metres and grams) and tracking these dimensions as calculations or comparisons are performed. The term dimensional analysis is also used to refer to conversion of units from one dimensional unit to another, which can be used to evaluate scientific formulae.
FrictionFriction is the force resisting the relative motion of solid surfaces, fluid layers, and material elements sliding against each other. There are several types of friction: Dry friction is a force that opposes the relative lateral motion of two solid surfaces in contact. Dry friction is subdivided into static friction ("stiction") between non-moving surfaces, and kinetic friction between moving surfaces. With the exception of atomic or molecular friction, dry friction generally arises from the interaction of surface features, known as asperities (see Figure 1).
Supersymmetric theory of stochastic dynamicsSupersymmetric theory of stochastic dynamics or stochastics (STS) is an exact theory of stochastic (partial) differential equations (SDEs), the class of mathematical models with the widest applicability covering, in particular, all continuous time dynamical systems, with and without noise. The main utility of the theory from the physical point of view is a rigorous theoretical explanation of the ubiquitous spontaneous long-range dynamical behavior that manifests itself across disciplines via such phenomena as 1/f, flicker, and crackling noises and the power-law statistics, or Zipf's law, of instantonic processes like earthquakes and neuroavalanches.
Term (logic)In mathematical logic, a term denotes a mathematical object while a formula denotes a mathematical fact. In particular, terms appear as components of a formula. This is analogous to natural language, where a noun phrase refers to an object and a whole sentence refers to a fact. A first-order term is recursively constructed from constant symbols, variables and function symbols. An expression formed by applying a predicate symbol to an appropriate number of terms is called an atomic formula, which evaluates to true or false in bivalent logics, given an interpretation.
Density functional theoryDensity-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. Using this theory, the properties of a many-electron system can be determined by using functionals, i.e. functions of another function. In the case of DFT, these are functionals of the spatially dependent electron density.
Drag coefficientIn fluid dynamics, the drag coefficient (commonly denoted as: , or ) is a dimensionless quantity that is used to quantify the drag or resistance of an object in a fluid environment, such as air or water. It is used in the drag equation in which a lower drag coefficient indicates the object will have less aerodynamic or hydrodynamic drag. The drag coefficient is always associated with a particular surface area. The drag coefficient of any object comprises the effects of the two basic contributors to fluid dynamic drag: skin friction and form drag.
Drag (physics)In fluid dynamics, drag (sometimes called fluid resistance) is a force acting opposite to the relative motion of any object moving with respect to a surrounding fluid. This can exist between two fluid layers (or surfaces) or between a fluid and a solid surface. Unlike other resistive forces, such as dry friction, which are nearly independent of velocity, the drag force depends on velocity. Drag force is proportional to the velocity for low-speed flow and the squared velocity for high speed flow, where the distinction between low and high speed is measured by the Reynolds number.
Random variableA random variable (also called random quantity, aleatory variable, or stochastic variable) is a mathematical formalization of a quantity or object which depends on random events. The term 'random variable' can be misleading as it is not actually random nor a variable, but rather it is a function from possible outcomes (e.g., the possible upper sides of a flipped coin such as heads and tails ) in a sample space (e.g., the set ) to a measurable space (e.g., in which 1 corresponding to and −1 corresponding to ), often to the real numbers.
