Home : Book details : Book description

Description of  Quantum Chemical Simulation atomic-molecular processes: quantum physics

Molecular modeling, often referred to as atomistic modeling is a theoretical direction in chemistry that describes chemical properties of substances and chemical transformations based on models, in which these properties are manifested as a result of interaction and movement particles of subatomic, atomic and molecular scales. With these particles can be electrons, nuclei, atoms, groups of atoms, or molecules. Molecular modeling differs from quantum mechanics by which it is partially based, firstly, on what it describes, the main way, chemical phenomena secondly, the fact that it uses not only quantum, but also classical equations. Unlike other methods modeling substances and materials (finite element method, thermodynamic modeling, etc.), basic interacting structural elements in molecular modeling are particles are not larger than individual molecules. In addition, an important section of molecular modeling is visualization of chemical systems based on the use of modern computer algorithms and programs for the imaging of molecules, molecular surfaces and structure of materials. At present, molecular modeling is based on several theoretical methods and approaches to predict system properties depending on interactions and movements of components its particles: quantum chemistry - describing the interactions of atoms and molecules, and chemical transformations by methods of quantum mechanics molecular mechanics - a description of the interactions of atoms and molecules on the basis of the given (empirical) classical potentials molecular dynamics - a description of the properties of a substance and chemical transformations by calculating, tracking and averaging motion trajectories a large ensemble of molecules or atoms. Trajectories are built based on classical equations of motion (Newton's laws) of molecules simulation by the Monte Carlo method - a description of the properties of a substance on based on the generation and averaging of a large number of randomly selected configurations of molecules of a liquid, solution, solid.