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Model development is done through the principles of chemical engineering but also control engineering and for the improvement of mathematical simulation techniques. Process simulation is therefore a field where practitioners from chemistry, physics, computer science, mathematics, and engineering work together.
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 .
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.
Model predictive control – Advanced method of process control; Optimal control – Mathematical way of attaining a desired output from a dynamic system; Process control – Discipline that uses industrial control to achieve a production level of consistency; Robust control – Approach to controller design that explicitly deals with uncertainty
New mathematical techniques included developments in optimal control in the 1950s and 1960s followed by progress in stochastic, robust, adaptive, nonlinear control methods in the 1970s and 1980s. Applications of control methodology have helped to make possible space travel and communication satellites, safer and more efficient aircraft, cleaner ...
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.
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 ...
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]