Computational chemistryComputational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical chemistry, incorporated into computer programs, to calculate the structures and properties of molecules, groups of molecules, and solids. It is essential because, apart from relatively recent results concerning the hydrogen molecular ion (dihydrogen cation, see references therein for more details), the quantum many-body problem cannot be solved analytically, much less in closed form.
Hydrogen bondIn chemistry, a hydrogen bond (or H-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 , where the solid line denotes a polar covalent bond, and the dotted or dashed line indicates the hydrogen bond.
Hydrogen embrittlementHydrogen embrittlement (HE), also known as hydrogen-assisted cracking or hydrogen-induced cracking (HIC), is a reduction in the ductility of a metal due to absorbed hydrogen. Hydrogen atoms are small and can permeate solid metals. Once absorbed, hydrogen lowers the stress required for cracks in the metal to initiate and propagate, resulting in embrittlement. Hydrogen embrittlement occurs most notably in steels, as well as in iron, nickel, titanium, cobalt, and their alloys.
Docking (molecular)In the field of molecular modeling, docking is a method which predicts the preferred orientation of one molecule to a second when a ligand and a target are bound to each other to form a stable complex. Knowledge of the preferred orientation in turn may be used to predict the strength of association or binding affinity between two molecules using, for example, scoring functions. The associations between biologically relevant molecules such as proteins, peptides, nucleic acids, carbohydrates, and lipids play a central role in signal transduction.
Hydrogen vehicleA hydrogen vehicle is a vehicle that uses hydrogen fuel for motive power. Hydrogen vehicles include hydrogen-fueled space rockets, as well as ships and aircraft. Power is generated by converting the chemical energy of hydrogen to mechanical energy, either by reacting hydrogen with oxygen in a fuel cell to power electric motors or, less commonly, by burning hydrogen in an internal combustion engine. there are two models of hydrogen cars publicly available in select markets: the Toyota Mirai (2014–), which is the world's first mass-produced dedicated fuel cell electric vehicle (FCEV), and the Hyundai Nexo (2018–).
Web-based simulationWeb-based simulation (WBS) is the invocation of computer simulation services over the World Wide Web, specifically through a web browser. Increasingly, the web is being looked upon as an environment for providing modeling and simulation applications, and as such, is an emerging area of investigation within the simulation community. Web-based simulation is used in several contexts: In e-learning, various principles can quickly be illustrated to students by means of interactive computer animations, for example during lecture demonstrations and computer exercises.
Vehicle simulation gameVehicle simulation games are a genre of video games which attempt to provide the player with a realistic interpretation of operating various kinds of vehicles. This includes automobiles, aircraft, watercraft, spacecraft, military vehicles, and a variety of other vehicles. The main challenge is to master driving and steering the vehicle from the perspective of the pilot or driver, with most games adding another challenge such as racing or fighting rival vehicles.
Hydrogen economyThe hydrogen economy uses hydrogen to decarbonize economic sectors which are hard to electrify, essentially, the "hard-to-abate" sectors such as cement, steel, long-haul transport, etc. In order to phase out fossil fuels and limit climate change, hydrogen can be created from water using renewable sources such as wind and solar, and its combustion only releases water vapor into the atmosphere. Although with a very low volumetric energy density hydrogen is an energetic fuel, frequently used as rocket fuel, but numerous technical challenges prevent the creation of a large-scale hydrogen economy.
Hydrogen productionHydrogen production is the family of industrial methods for generating hydrogen gas. As of 2020, the majority of hydrogen (~95%) is produced from fossil fuels by steam reforming of natural gas and other light hydrocarbons, partial oxidation of heavier hydrocarbons, and coal gasification. Other methods of hydrogen production include biomass gasification, methane pyrolysis, and electrolysis of water. Methane pyrolysis and water electrolysis can use any source of electricity including solar power.
Force field (chemistry)In the context of chemistry and molecular modelling, a force field is a computational method that is used to estimate the forces between atoms within molecules and also between molecules. More precisely, the force field refers to the functional form and parameter sets used to calculate the potential energy of a system of atoms or coarse-grained particles in molecular mechanics, molecular dynamics, or Monte Carlo simulations. The parameters for a chosen energy function may be derived from experiments in physics and chemistry, calculations in quantum mechanics, or both.
