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.
Molecular mechanicsMolecular mechanics uses classical mechanics to model molecular systems. The Born–Oppenheimer approximation is assumed valid and the potential energy of all systems is calculated as a function of the nuclear coordinates using force fields. Molecular mechanics can be used to study molecule systems ranging in size and complexity from small to large biological systems or material assemblies with many thousands to millions of atoms.
Grand potentialThe grand potential or Landau potential or Landau free energy is a quantity used in statistical mechanics, especially for irreversible processes in open systems. The grand potential is the characteristic state function for the grand canonical ensemble. Grand potential is defined by where U is the internal energy, T is the temperature of the system, S is the entropy, μ is the chemical potential, and N is the number of particles in the system.
Academic degreeAn academic degree is a qualification awarded to a student upon successful completion of a course of study in higher education, usually at a college or university. These institutions often offer degrees at various levels, usually divided into undergraduate and postgraduate degrees. The most common undergraduate degree is the bachelor's degree, although some educational systems offer lower level undergraduate degrees such as associate and foundation degrees. Common postgraduate degrees include master's degrees and doctorates.
Electric potentialThe electric potential (also called the electric field potential, potential drop, the electrostatic potential) is defined as the amount of work energy needed per unit of electric charge to move this charge from a reference point to the specific point in an electric field. More precisely, it is the energy per unit charge for a test charge that is so small that the disturbance of the field under consideration is negligible.
Analytic function of a matrixIn mathematics, every analytic function can be used for defining a matrix function that maps square matrices with complex entries to square matrices of the same size. This is used for defining the exponential of a matrix, which is involved in the closed-form solution of systems of linear differential equations. There are several techniques for lifting a real function to a square matrix function such that interesting properties are maintained. All of the following techniques yield the same matrix function, but the domains on which the function is defined may differ.
Block matrixIn mathematics, a block matrix or a partitioned matrix is a matrix that is interpreted as having been broken into sections called blocks or submatrices. Intuitively, a matrix interpreted as a block matrix can be visualized as the original matrix with a collection of horizontal and vertical lines, which break it up, or partition it, into a collection of smaller matrices. Any matrix may be interpreted as a block matrix in one or more ways, with each interpretation defined by how its rows and columns are partitioned.
Diagonalizable matrixIn linear algebra, a square matrix is called diagonalizable or non-defective if it is similar to a diagonal matrix, i.e., if there exists an invertible matrix and a diagonal matrix such that , or equivalently . (Such , are not unique.) For a finite-dimensional vector space , a linear map is called diagonalizable if there exists an ordered basis of consisting of eigenvectors of .
Bachelor's degreeA bachelor's degree (from Middle Latin baccalaureus) or baccalaureate (from Modern Latin baccalaureatus) is an undergraduate academic degree awarded by colleges and universities upon completion of a course of study lasting three to six years (depending on institution and academic discipline). The two most common bachelor's degrees are the Bachelor of Arts (BA) and the Bachelor of Science (BS or BSc).
Excess chemical potentialIn thermodynamics, the excess chemical potential is defined as the difference between the chemical potential of a given species and that of an ideal gas under the same conditions (in particular, at the same pressure, temperature, and composition). The chemical potential of a particle species is therefore given by an ideal part and an excess part. Chemical potential of a pure fluid can be estimated by the Widom insertion method.
