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If the main objective is to control temperature, care should be exercised to use a small damping constant . As grows, it spans from the inertial all the way to the diffusive regime. The Langevin dynamics limit of non-inertia is commonly described as Brownian dynamics. Brownian dynamics can be considered as overdamped Langevin dynamics, i.e ...
Mathematical chemistry [1] is the area of research engaged in novel applications of mathematics to chemistry; it concerns itself principally with the mathematical modeling of chemical phenomena. [2] Mathematical chemistry has also sometimes been called computer chemistry , but should not be confused with computational chemistry .
Spectral element method is a finite element type method. It requires the mathematical problem (the partial differential equation) to be cast in a weak formulation. This is typically done by multiplying the differential equation by an arbitrary test function and integrating over the whole domain.
Chemical accuracy is the accuracy required to make realistic chemical predictions and is generally considered to be 1 kcal/mol or 4 kJ/mol. To reach that accuracy in an economic way, it is necessary to use a series of post-Hartree–Fock methods and combine the results. These methods are called quantum chemistry composite methods. [56]
Chemical process modeling is a computer modeling technique used in chemical engineering process design. It typically involves using purpose-built software to define a system of interconnected components, [ 1 ] which are then solved so that the steady-state or dynamic behavior of the system can be predicted.
Chemometrics is the science of extracting information from chemical systems by data-driven means. Chemometrics is inherently interdisciplinary, using methods frequently employed in core data-analytic disciplines such as multivariate statistics, applied mathematics, and computer science, in order to address problems in chemistry, biochemistry, medicine, biology and chemical engineering.
A mathematical model usually describes a system by a set of variables and a set of equations that establish relationships between the variables. Variables may be of many types; real or integer numbers, Boolean values or strings , for example.
Chemical reaction network theory is an area of applied mathematics that attempts to model the behaviour of real-world chemical systems. Since its foundation in the 1960s, it has attracted a growing research community, mainly due to its applications in biochemistry and theoretical chemistry .