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.
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.
SpinodalIn thermodynamics, the limit of local stability with respect to small fluctuations is clearly defined by the condition that the second derivative of Gibbs free energy is zero. The locus of these points (the inflection point within a G-x or G-c curve, Gibbs free energy as a function of composition) is known as the spinodal curve. For compositions within this curve, infinitesimally small fluctuations in composition and density will lead to phase separation via spinodal decomposition.
Molecular modellingMolecular modelling encompasses all methods, theoretical and computational, used to model or mimic the behaviour of molecules. The methods are used in the fields of computational chemistry, drug design, computational biology and materials science to study molecular systems ranging from small chemical systems to large biological molecules and material assemblies. The simplest calculations can be performed by hand, but inevitably computers are required to perform molecular modelling of any reasonably sized system.
Spinodal decompositionSpinodal decomposition is a mechanism by which a single thermodynamic phase spontaneously separates into two phases (without nucleation). Decomposition occurs when there is no thermodynamic barrier to phase separation. As a result, phase separation via decomposition does not require the nucleation events resulting from thermodynamic fluctuations, which normally trigger phase separation. Spinodal decomposition is observed when mixtures of metals or polymers separate into two co-existing phases, each rich in one species and poor in the other.
Detailed balanceThe principle of detailed balance can be used in kinetic systems which are decomposed into elementary processes (collisions, or steps, or elementary reactions). It states that at equilibrium, each elementary process is in equilibrium with its reverse process. The principle of detailed balance was explicitly introduced for collisions by Ludwig Boltzmann. In 1872, he proved his H-theorem using this principle. The arguments in favor of this property are founded upon microscopic reversibility.
FluxFlux describes any effect that appears to pass or travel (whether it actually moves or not) through a surface or substance. Flux is a concept in applied mathematics and vector calculus which has many applications to physics. For transport phenomena, flux is a vector quantity, describing the magnitude and direction of the flow of a substance or property. In vector calculus flux is a scalar quantity, defined as the surface integral of the perpendicular component of a vector field over a surface.
Molecular orbitalIn chemistry, a molecular orbital (ɒrbədl) is a mathematical function describing the location and wave-like behavior of an electron in a molecule. This function can be used to calculate chemical and physical properties such as the probability of finding an electron in any specific region. The terms atomic orbital and molecular orbital were introduced by Robert S. Mulliken in 1932 to mean one-electron orbital wave functions. At an elementary level, they are used to describe the region of space in which a function has a significant amplitude.
Molecular diffusionMolecular diffusion, often simply called diffusion, is the thermal motion of all (liquid or gas) particles at temperatures above absolute zero. The rate of this movement is a function of temperature, viscosity of the fluid and the size (mass) of the particles. Diffusion explains the net flux of molecules from a region of higher concentration to one of lower concentration. Once the concentrations are equal the molecules continue to move, but since there is no concentration gradient the process of molecular diffusion has ceased and is instead governed by the process of self-diffusion, originating from the random motion of the molecules.
Inelastic collisionAn inelastic collision, in contrast to an elastic collision, is a collision in which kinetic energy is not conserved due to the action of internal friction. In collisions of macroscopic bodies, some kinetic energy is turned into vibrational energy of the atoms, causing a heating effect, and the bodies are deformed. The molecules of a gas or liquid rarely experience perfectly elastic collisions because kinetic energy is exchanged between the molecules' translational motion and their internal degrees of freedom with each collision.
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.
Three-phase traffic theoryThree-phase traffic theory is a theory of traffic flow developed by Boris Kerner between 1996 and 2002. It focuses mainly on the explanation of the physics of traffic breakdown and resulting congested traffic on highways. Kerner describes three phases of traffic, while the classical theories based on the fundamental diagram of traffic flow have two phases: free flow and congested traffic.
Heat fluxIn physics and engineering, heat flux or thermal flux, sometimes also referred to as heat flux density, heat-flow density or heat flow rate intensity, is a flow of energy per unit area per unit time. Its SI units are watts per square metre (W/m2). It has both a direction and a magnitude, and so it is a vector quantity. To define the heat flux at a certain point in space, one takes the limiting case where the size of the surface becomes infinitesimally small.
Mean-field theoryIn physics and probability theory, Mean-field theory (MFT) or Self-consistent field theory studies the behavior of high-dimensional random (stochastic) models by studying a simpler model that approximates the original by averaging over degrees of freedom (the number of values in the final calculation of a statistic that are free to vary). Such models consider many individual components that interact with each other. The main idea of MFT is to replace all interactions to any one body with an average or effective interaction, sometimes called a molecular field.
Additive white Gaussian noiseAdditive white Gaussian noise (AWGN) is a basic noise model used in information theory to mimic the effect of many random processes that occur in nature. The modifiers denote specific characteristics: Additive because it is added to any noise that might be intrinsic to the information system. White refers to the idea that it has uniform power spectral density across the frequency band for the information system. It is an analogy to the color white which may be realized by uniform emissions at all frequencies in the visible spectrum.
Colors of noiseIn audio engineering, electronics, physics, and many other fields, the color of noise or noise spectrum refers to the power spectrum of a noise signal (a signal produced by a stochastic process). Different colors of noise have significantly different properties. For example, as audio signals they will sound differently to human ears, and as they will have a visibly different texture. Therefore, each application typically requires noise of a specific color.
White noiseIn signal processing, white noise is a random signal having equal intensity at different frequencies, giving it a constant power spectral density. The term is used, with this or similar meanings, in many scientific and technical disciplines, including physics, acoustical engineering, telecommunications, and statistical forecasting. White noise refers to a statistical model for signals and signal sources, rather than to any specific signal.
Statistical mechanicsIn 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. Sometimes called statistical physics or statistical thermodynamics, its applications include many problems in the fields of physics, biology, chemistry, and neuroscience.
Molecular biologyMolecular biology məˈlɛkjʊlər is the study of chemical and physical structure of biological macromolecules. It is a branch of biology that seeks to understand the molecular basis of biological activity in and between cells, including biomolecular synthesis, modification, mechanisms, and interactions. Molecular biology was first described as an approach focused on the underpinnings of biological phenomena—uncovering the structures of biological molecules as well as their interactions, and how these interactions explain observations of classical biology.
Elastic collisionIn physics, an elastic collision is an encounter (collision) between two bodies in which the total kinetic energy of the two bodies remains the same. In an ideal, perfectly elastic collision, there is no net conversion of kinetic energy into other forms such as heat, noise, or potential energy. During the collision of small objects, kinetic energy is first converted to potential energy associated with a repulsive or attractive force between the particles (when the particles move against this force, i.e.
