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. At low temperatures, the phenomenon showcases the quantum motion of water through the separating potential walls, which is forbidden in classical mechanics, but allowed in quantum mechanics. [2]
The quantum tunneling of water occurs under ultraconfinement in rocks, soil and cell walls. [2] The phenomenon is predicted to help scientists better understand the thermodynamic properties and behavior of water in confined environments such as water diffusion, transport in the channels of cell membranes and in carbon nanotubes.
Quantum tunneling in water was reported as early as 1992. At that time it was known that motions can destroy and regenerate the weak hydrogen bond by internal rotations of the substituent water monomers. [3]
On 18 March 2016, it was reported that the hydrogen bond can be broken by quantum tunneling in the water hexamer. Unlike previously reported tunneling motions in water, this involved the concerted breaking of two hydrogen bonds. [4]
On 22 April 2016, the journal Physical Review Letters reported the quantum tunneling of water molecules as demonstrated at the Spallation Neutron Source and Rutherford Appleton Laboratory. First indications of this phenomenon were seen by scientists from Russia and Germany in 2013 [5] based on the splitting of terahertz absorption lines of a water molecule captured in five-ångström channels in beryl. Subsequently it was directly observed using neutron scattering and analyzed by ab initio simulations. [6] In a beryl channel, the water molecule can occupy six symmetrical orientations, in agreement with the known crystal structure. [1] A single orientation has the oxygen atom approximately in the center of the channel, with the two hydrogens pointing to the same side toward one of the channel’s six hexagonal faces. Other orientations point to other faces, but are separated from each other by energy barriers of around 50 meV. [1] These barriers, however, do not stop the hydrogens from tunneling among the six orientations and thus split the ground state energy into multiple levels. [1]
An atom is a particle that consists of a nucleus of protons and neutrons surrounded by a cloud of electrons. The atom is the basic particle of the chemical elements, and the chemical elements are distinguished from each other by the number of protons that are in their atoms. For example, any atom that contains 11 protons is sodium, and any atom that contains 29 protons is copper. The number of neutrons defines the isotope of the element.
Atomic theory is the scientific theory that matter is composed of particles called atoms. The concept that matter is composed of discrete particles is an ancient idea, but gained scientific credence in the 18th and 19th centuries when scientists found it could explain the behaviors of gases and how chemical elements reacted with each other. By the end of the 19th century, atomic theory had gained widespread acceptance in the scientific community.
In chemistry, a hydrogen bond is a primarily electrostatic force of attraction between a hydrogen (H) atom which is covalently bound to a more electronegative "donor" atom or group (Dn), and another electronegative atom bearing a lone pair of electrons—the hydrogen bond acceptor (Ac). Such an interacting system is generally denoted Dn−H···Ac, where the solid line denotes a polar covalent bond, and the dotted or dashed line indicates the hydrogen bond. The most frequent donor and acceptor atoms are the second-row elements nitrogen (N), oxygen (O), and fluorine (F).
An intermolecular force (IMF) is the force that mediates interaction between molecules, including the electromagnetic forces of attraction or repulsion which act between atoms and other types of neighbouring particles, e.g. atoms or ions. Intermolecular forces are weak relative to intramolecular forces – the forces which hold a molecule together. For example, the covalent bond, involving sharing electron pairs between atoms, is much stronger than the forces present between neighboring molecules. Both sets of forces are essential parts of force fields frequently used in molecular mechanics.
A molecule is a group of two or more atoms held together by attractive forces known as chemical bonds; depending on context, the term may or may not include ions which satisfy this criterion. In quantum physics, organic chemistry, and biochemistry, the distinction from ions is dropped and molecule is often used when referring to polyatomic ions.
A proton is a stable subatomic particle, symbol
p
, H+, or 1H+ with a positive electric charge of +1 e (elementary charge). Its mass is slightly less than that of a neutron and 1,836 times the mass of an electron (the proton-to-electron mass ratio). Protons and neutrons, each with masses of approximately one atomic mass unit, are jointly referred to as "nucleons" (particles present in atomic nuclei).
In physics, a state of matter is one of the distinct forms in which matter can exist. Four states of matter are observable in everyday life: solid, liquid, gas, and plasma. Many intermediate states are known to exist, such as liquid crystal, and some states only exist under extreme conditions, such as Bose–Einstein condensates, neutron-degenerate matter, and quark–gluon plasma. For a complete list of all exotic states of matter, see the list of states of matter.
Molecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system. In the most common version, the trajectories of atoms and molecules are determined by numerically solving Newton's equations of motion for a system of interacting particles, where forces between the particles and their potential energies are often calculated using interatomic potentials or molecular mechanical force fields. The method is applied mostly in chemical physics, materials science, and biophysics.
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, the object does not have sufficient energy to enter or surmount.
Molecular geometry is the three-dimensional arrangement of the atoms that constitute a molecule. It includes the general shape of the molecule as well as bond lengths, bond angles, torsional angles and any other geometrical parameters that determine the position of each atom.
The Grotthuss mechanism is a model for the process by which an 'excess' proton or proton defect diffuses through the hydrogen bond network of water molecules or other hydrogen-bonded liquids through the formation and concomitant cleavage of covalent bonds involving neighboring molecules.
A spin ice is a magnetic substance that does not have a single minimal-energy state. It has magnetic moments (i.e. "spin") as elementary degrees of freedom which are subject to frustrated interactions. By their nature, these interactions prevent the moments from exhibiting a periodic pattern in their orientation down to a temperature much below the energy scale set by the said interactions. Spin ices show low-temperature properties, residual entropy in particular, closely related to those of common crystalline water ice. The most prominent compounds with such properties are dysprosium titanate (Dy2Ti2O7) and holmium titanate (Ho2Ti2O7). The orientation of the magnetic moments in spin ice resembles the positional organization of hydrogen atoms (more accurately, ionized hydrogen, or protons) in conventional water ice (see figure 1).
In computational chemistry, a water model is used to simulate and thermodynamically calculate water clusters, liquid water, and aqueous solutions with explicit solvent. The models are determined from quantum mechanics, molecular mechanics, experimental results, and these combinations. To imitate a specific nature of molecules, many types of models have been developed. In general, these can be classified by the following three points; (i) the number of interaction points called site, (ii) whether the model is rigid or flexible, (iii) whether the model includes polarization effects.
In chemistry, a water cluster is a discrete hydrogen bonded assembly or cluster of molecules of water. Many such clusters have been predicted by theoretical models (in silico), and some have been detected experimentally in various contexts such as ice, bulk liquid water, in the gas phase, in dilute mixtures with non-polar solvents, and as water of hydration in crystal lattices. The simplest example is the water dimer (H2O)2.
In magnetism, a nanomagnet is a nanoscopic scale system that presents spontaneous magnetic order (magnetization) at zero applied magnetic field (remanence).
Water is a polar inorganic compound that is at room temperature a tasteless and odorless liquid, which is nearly colorless apart from an inherent hint of blue. It is by far the most studied chemical compound and is described as the "universal solvent" and the "solvent of life". It is the most abundant substance on the surface of Earth and the only common substance to exist as a solid, liquid, and gas on Earth's surface. It is also the third most abundant molecule in the universe.
The timeline of quantum mechanics is a list of key events in the history of quantum mechanics, quantum field theories and quantum chemistry.
Photonic molecules are a theoretical natural form of matter which can also be made artificially in which photons bind together to form "molecules". They were first predicted in 2007. Photonic molecules are formed when individual (massless) photons "interact with each other so strongly that they act as though they have mass". In an alternative definition, photons confined to two or more coupled optical cavities also reproduce the physics of interacting atomic energy levels, and have been termed as photonic molecules.
In physics, the hydrodynamic quantum analogs refer to experimentally-observed phenomena involving bouncing fluid droplets over a vibrating fluid bath that behave analogously to several quantum-mechanical systems.
Proton tunneling is a type of quantum tunneling involving the instantaneous disappearance of a proton in one site and the appearance of the same proton at an adjacent site separated by a potential barrier. The two available sites are bounded by a double well potential of which its shape, width and height are determined by a set of boundary conditions. According to the WKB approximation, the probability for a particle to tunnel is inversely proportional to its mass and the width of the potential barrier. Electron tunneling is well-known. A proton is about 2000 times more massive than an electron, so it has a much lower probability of tunneling; nevertheless, proton tunneling still occurs especially at low temperatures and high pressures where the width of the potential barrier is decreased.