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.
Grand canonical ensembleIn statistical mechanics, the grand canonical ensemble (also known as the macrocanonical ensemble) is the statistical ensemble that is used to represent the possible states of a mechanical system of particles that are in thermodynamic equilibrium (thermal and chemical) with a reservoir. The system is said to be open in the sense that the system can exchange energy and particles with a reservoir, so that various possible states of the system can differ in both their total energy and total number of particles.
Microcanonical ensembleIn statistical mechanics, the microcanonical ensemble is a statistical ensemble that represents the possible states of a mechanical system whose total energy is exactly specified. The system is assumed to be isolated in the sense that it cannot exchange energy or particles with its environment, so that (by conservation of energy) the energy of the system does not change with time. The primary macroscopic variables of the microcanonical ensemble are the total number of particles in the system (symbol: N), the system's volume (symbol: V), as well as the total energy in the system (symbol: E).
Thermodynamic limitIn statistical mechanics, the thermodynamic limit or macroscopic limit, of a system is the limit for a large number N of particles (e.g., atoms or molecules) where the volume is taken to grow in proportion with the number of particles. The thermodynamic limit is defined as the limit of a system with a large volume, with the particle density held fixed. In this limit, macroscopic thermodynamics is valid.
Canonical ensembleIn statistical mechanics, a canonical ensemble is the statistical ensemble that represents the possible states of a mechanical system in thermal equilibrium with a heat bath at a fixed temperature. The system can exchange energy with the heat bath, so that the states of the system will differ in total energy. The principal thermodynamic variable of the canonical ensemble, determining the probability distribution of states, is the absolute temperature (symbol: T).
ThermodynamicsThermodynamics is a branch of physics that deals with heat, work, and temperature, and their relation to energy, entropy, and the physical properties of matter and radiation. The behavior of these quantities is governed by the four laws of thermodynamics which convey a quantitative description using measurable macroscopic physical quantities, but may be explained in terms of microscopic constituents by statistical mechanics.
Ensemble (mathematical physics)In physics, specifically statistical mechanics, an ensemble (also statistical ensemble) is an idealization consisting of a large number of virtual copies (sometimes infinitely many) of a system, considered all at once, each of which represents a possible state that the real system might be in. In other words, a statistical ensemble is a set of systems of particles used in statistical mechanics to describe a single system. The concept of an ensemble was introduced by J. Willard Gibbs in 1902.
Fundamental thermodynamic relationIn thermodynamics, the fundamental thermodynamic relation are four fundamental equations which demonstrate how four important thermodynamic quantities depend on variables that can be controlled and measured experimentally. Thus, they are essentially equations of state, and using the fundamental equations, experimental data can be used to determine sought-after quantities like G (Gibbs free energy) or H (enthalpy).
Thermodynamic betaIn statistical thermodynamics, thermodynamic beta, also known as coldness, is the reciprocal of the thermodynamic temperature of a system: (where T is the temperature and kB is Boltzmann constant). It was originally introduced in 1971 (as Kältefunktion "coldness function") by de, one of the proponents of the rational thermodynamics school of thought, based on earlier proposals for a "reciprocal temperature" function. Thermodynamic beta has units reciprocal to that of energy (in SI units, reciprocal joules, ).
Non-equilibrium thermodynamicsNon-equilibrium thermodynamics is a branch of thermodynamics that deals with physical systems that are not in thermodynamic equilibrium but can be described in terms of macroscopic quantities (non-equilibrium state variables) that represent an extrapolation of the variables used to specify the system in thermodynamic equilibrium. Non-equilibrium thermodynamics is concerned with transport processes and with the rates of chemical reactions.
Hamiltonian mechanicsHamiltonian mechanics emerged in 1833 as a reformulation of Lagrangian mechanics. Introduced by Sir William Rowan Hamilton, Hamiltonian mechanics replaces (generalized) velocities used in Lagrangian mechanics with (generalized) momenta. Both theories provide interpretations of classical mechanics and describe the same physical phenomena. Hamiltonian mechanics has a close relationship with geometry (notably, symplectic geometry and Poisson structures) and serves as a link between classical and quantum mechanics.
Hamiltonian systemA Hamiltonian system is a dynamical system governed by Hamilton's equations. In physics, this dynamical system describes the evolution of a physical system such as a planetary system or an electron in an electromagnetic field. These systems can be studied in both Hamiltonian mechanics and dynamical systems theory. Informally, a Hamiltonian system is a mathematical formalism developed by Hamilton to describe the evolution equations of a physical system.
Physical chemistryPhysical chemistry is the study of macroscopic and microscopic phenomena in chemical systems in terms of the principles, practices, and concepts of physics such as motion, energy, force, time, thermodynamics, quantum chemistry, statistical mechanics, analytical dynamics and chemical equilibria. Physical chemistry, in contrast to chemical physics, is predominantly (but not always) a supra-molecular science, as the majority of the principles on which it was founded relate to the bulk rather than the molecular or atomic structure alone (for example, chemical equilibrium and colloids).
Physical propertyA physical property is any property that is measurable, involved in the state of a physical system, whose value represents the intensity on the object's state and behavior. The changes in the physical properties of a system can be used to describe its changes between momentary states. A quantifiable physical property is called physical quantity. Measurable physical quantities are often referred to as observables. Physical properties are often characterized as intensive and extensive properties.
TimeTime is the continued sequence of existence and events that occurs in an apparently irreversible succession from the past, through the present, into the future. It is a component quantity of various measurements used to sequence events, to compare the duration of events or the intervals between them, and to quantify rates of change of quantities in material reality or in the conscious experience. Time is often referred to as a fourth dimension, along with three spatial dimensions.
Intensive and extensive propertiesPhysical properties of materials and systems can often be categorized as being either intensive or extensive, according to how the property changes when the size (or extent) of the system changes. According to IUPAC, an intensive quantity is one whose magnitude is independent of the size of the system, whereas an extensive quantity is one whose magnitude is additive for subsystems. The terms "intensive and extensive quantities" were introduced into physics by German writer Georg Helm in 1898, and by American physicist and chemist Richard C.
Physical objectIn common usage and classical mechanics, a physical object or physical body (or simply an object or body) is a collection of matter within a defined contiguous boundary in three-dimensional space. The boundary surface must be defined and identified by the properties of the material, although it may change over time. The boundary is usually the visible or tangible surface of the object. The matter in the object is constrained (to a greater or lesser degree) to move as one object.
Interatomic potentialInteratomic potentials are mathematical functions to calculate the potential energy of a system of atoms with given positions in space. Interatomic potentials are widely used as the physical basis of molecular mechanics and molecular dynamics simulations in computational chemistry, computational physics and computational materials science to explain and predict materials properties.
Moment magnitude scaleThe moment magnitude scale (MMS; denoted explicitly with or Mw, and generally implied with use of a single M for magnitude) is a measure of an earthquake's magnitude ("size" or strength) based on its seismic moment. It was defined in a 1979 paper by Thomas C. Hanks and Hiroo Kanamori. Similar to the local magnitude/Richter scale () defined by Charles Francis Richter in 1935, it uses a logarithmic scale; small earthquakes have approximately the same magnitudes on both scales.
Atomic clockAn atomic clock is a clock that measures time by monitoring the resonant frequency of atoms. It is based on atoms having different energy levels. Electron states in an atom are associated with different energy levels, and in transitions between such states they interact with a very specific frequency of electromagnetic radiation. This phenomenon serves as the basis for the International System of Units' (SI) definition of a second:The second, symbol s, is the SI unit of time.
