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Molecular modelling encompasses all methods, theoretical and computational, used to model or mimic the behaviour of molecules. [1] 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.
Scientific modelling is an activity that produces models representing empirical objects, phenomena, and physical processes, to make a particular part or feature of the world easier to understand, define, quantify, visualize, or simulate.
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 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.
Computational chemistry is a branch of chemistry that uses computer simulations to assist in solving chemical problems. [1] It uses methods of theoretical chemistry incorporated into computer programs to calculate the structures and properties of molecules , groups of molecules, and solids. [ 2 ]
A molecular model is a physical model of an atomistic system that represents molecules and their processes. They play an important role in understanding chemistry and generating and testing hypotheses .
Chemical engineers design, construct, and operate process plants, such as these fractionating columns.. Chemical engineering is an engineering field which deals with the study of the operation and design of chemical plants as well as methods of improving production.
The laminar finite rate model computes the chemical source terms using the Arrhenius expressions and ignores turbulence fluctuations. This model provides with the exact solution for laminar flames but gives inaccurate solution for turbulent flames, in which turbulence highly affects the chemistry reaction rates, due to highly non-linear Arrhenius chemical kinetics.