Molecular dynamicsMolecular 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.
Wave packetIn physics, a wave packet (also known as a wave train or wave group) is a short burst of localized wave action that travels as a unit, outlined by an envelope. A wave packet can be analyzed into, or can be synthesized from, a potentially-infinite set of component sinusoidal waves of different wavenumbers, with phases and amplitudes such that they interfere constructively only over a small region of space, and destructively elsewhere.
Molecular vibrationA molecular vibration is a periodic motion of the atoms of a molecule relative to each other, such that the center of mass of the molecule remains unchanged. The typical vibrational frequencies range from less than 1013 Hz to approximately 1014 Hz, corresponding to wavenumbers of approximately 300 to 3000 cm−1 and wavelengths of approximately 30 to 3 μm. For a diatomic molecule A−B, the vibrational frequency in s−1 is given by , where k is the force constant in dyne/cm or erg/cm2 and μ is the reduced mass given by .
Ethylene-vinyl acetateEthylene-vinyl acetate (EVA), also known as poly(ethylene-vinyl acetate) (PEVA), is a copolymer of ethylene and vinyl acetate. The weight percent of vinyl acetate usually varies from 10 to 40%, with the remainder being ethylene. There are three different types of EVA copolymer, which differ in the vinyl acetate (VA) content and the way the materials are used. The EVA copolymer which is based on a low proportion of VA (approximately up to 4%) may be referred to as vinyl acetate modified polyethylene.
Rotational–vibrational spectroscopyRotational–vibrational spectroscopy is a branch of molecular spectroscopy concerned with infrared and Raman spectra of molecules in the gas phase. Transitions involving changes in both vibrational and rotational states can be abbreviated as rovibrational (or ro-vibrational) transitions. When such transitions emit or absorb photons (electromagnetic radiation), the frequency is proportional to the difference in energy levels and can be detected by certain kinds of spectroscopy.
Thermochemical cycleThermochemical cycles combine solely heat sources (thermo) with chemical reactions to split water into its hydrogen and oxygen components. The term cycle is used because aside of water, hydrogen and oxygen, the chemical compounds used in these processes are continuously recycled. If work is partially used as an input, the resulting thermochemical cycle is defined as a hybrid one. This concept was first postulated by Funk and Reinstrom (1966) as a maximally efficient way to produce fuels (e.g.
Electron acceptorAn electron acceptor is a chemical entity that accepts electrons transferred to it from another compound. It is an oxidizing agent that, by virtue of its accepting electrons, is itself reduced in the process. Electron acceptors are sometimes mistakenly called electron receptors. The electron accepting power of an acceptor molecule is measured by its electron affinity (A) which is the energy released when filling the lowest unoccupied molecular orbital (LUMO).
Wave vectorIn physics, a wave vector (or wavevector) is a vector used in describing a wave, with a typical unit being cycle per metre. It has a magnitude and direction. Its magnitude is the wavenumber of the wave (inversely proportional to the wavelength), and its direction is perpendicular to the wavefront. In isotropic media, this is also the direction of wave propagation. A closely related vector is the angular wave vector (or angular wavevector), with a typical unit being radian per metre.
Drug designDrug design, often referred to as rational drug design or simply rational design, is the inventive process of finding new medications based on the knowledge of a biological target. The drug is most commonly an organic small molecule that activates or inhibits the function of a biomolecule such as a protein, which in turn results in a therapeutic benefit to the patient. In the most basic sense, drug design involves the design of molecules that are complementary in shape and charge to the biomolecular target with which they interact and therefore will bind to it.
Photoelectrolysis of waterPhotoelectrolysis of water, also known as photoelectrochemical water splitting, occurs in a photoelectrochemical cell when light is used as the energy source for the electrolysis of water, producing dihydrogen which can be used as a fuel. This process is one route to a "hydrogen economy", in which hydrogen fuel is produced efficiently and inexpensively from natural sources without using fossil fuels. In contrast, steam reforming usually or always uses a fossil fuel to obtain hydrogen.
