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A water model is defined by its geometry, together with other parameters such as the atomic charges and Lennard-Jones parameters. In computational chemistry, a water model is used to simulate and thermodynamically calculate water clusters, liquid water, and aqueous solutions with explicit solvent, often using molecular dynamics or Monte Carlo methods.
The quantum tunneling of water occurs when water molecules in nanochannels exhibit quantum tunneling behavior that smears out the positions of the hydrogen atoms into a pair of correlated rings. [1] In that state, the water molecules become delocalized around a ring and assume an unusual double top-like shape.
Another calculation performed describes the molecules of the exclusion zone using Quantum Mechanics and Quantum Electrodynamics. In this model the liquid bulk water is in a gaseous state. Then, above a certain density threshold and below a specific critical temperature, those molecules go to another quantum state, with lower energy.
In physics, quantum tunnelling, barrier penetration, or simply tunnelling is a quantum mechanical phenomenon in which an object such as an electron or atom passes through a potential energy barrier that, according to classical mechanics, should not be passable due to the object not having sufficient energy to pass or surmount the barrier.
Quantum mechanics is a fundamental theory that describes the behavior of nature at and below the scale of atoms. [2]: 1.1 It is the foundation of all quantum physics, which includes quantum chemistry, quantum field theory, quantum technology, and quantum information science. Quantum mechanics can describe many systems that classical physics cannot.
A new class of method has emerged that combines the good points of QM (accuracy) and MM (speed) calculations. These methods are termed mixed or hybrid quantum-mechanical and molecular mechanics methods (hybrid QM/MM). [51] The most important advantage of hybrid QM/MM method is the speed.
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.
The hybrid QM/MM (quantum mechanics/molecular mechanics) approach is a molecular simulation method that combines the strengths of ab initio QM calculations (accuracy) and MM (speed) approaches, thus allowing for the study of chemical processes in solution and in proteins.