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.
Transition state theoryIn chemistry, transition state theory (TST) explains the reaction rates of elementary chemical reactions. The theory assumes a special type of chemical equilibrium (quasi-equilibrium) between reactants and activated transition state complexes. TST is used primarily to understand qualitatively how chemical reactions take place.
ChemisorptionChemisorption is a kind of adsorption which involves a chemical reaction between the surface and the adsorbate. New chemical bonds are generated at the adsorbent surface. Examples include macroscopic phenomena that can be very obvious, like corrosion, and subtler effects associated with heterogeneous catalysis, where the catalyst and reactants are in different phases. The strong interaction between the adsorbate and the substrate surface creates new types of electronic bonds.
Law of mass actionIn chemistry, the law of mass action is the proposition that the rate of the chemical reaction is directly proportional to the product of the activities or concentrations of the reactants. It explains and predicts behaviors of solutions in dynamic equilibrium. Specifically, it implies that for a chemical reaction mixture that is in equilibrium, the ratio between the concentration of reactants and products is constant.
Chemical reactionA chemical reaction is a process that leads to the chemical transformation of one set of chemical substances to another. Classically, chemical reactions encompass changes that only involve the positions of electrons in the forming and breaking of chemical bonds between atoms, with no change to the nuclei (no change to the elements present), and can often be described by a chemical equation. Nuclear chemistry is a sub-discipline of chemistry that involves the chemical reactions of unstable and radioactive elements where both electronic and nuclear changes can occur.
Energy transitionAn energy transition (or energy system transformation) is a significant structural change in an energy system regarding supply and consumption. Currently, a transition to sustainable energy (mostly renewable energy) is underway to limit climate change. It is also called renewable energy transition. The current transition is driven by a recognition that global greenhouse-gas emissions must be drastically reduced. This process involves phasing-down fossil fuels and re-developing whole systems to operate on low carbon electricity.
Reduction potentialRedox potential (also known as oxidation / reduction potential, ORP, pe, , or ) is a measure of the tendency of a chemical species to acquire electrons from or lose electrons to an electrode and thereby be reduced or oxidised respectively. Redox potential is expressed in volts (V). Each species has its own intrinsic redox potential; for example, the more positive the reduction potential (reduction potential is more often used due to general formalism in electrochemistry), the greater the species' affinity for electrons and tendency to be reduced.
Lexicographic orderIn mathematics, the lexicographic or lexicographical order (also known as lexical order, or dictionary order) is a generalization of the alphabetical order of the dictionaries to sequences of ordered symbols or, more generally, of elements of a totally ordered set. There are several variants and generalizations of the lexicographical ordering. One variant applies to sequences of different lengths by comparing the lengths of the sequences before considering their elements.
AluminiumAluminium (aluminum in North American English) is a chemical element with the symbol Al and atomic number 13. Aluminium has a density lower than those of other common metals; about one-third that of steel. It has a great affinity towards oxygen, forming a protective layer of oxide on the surface when exposed to air. Aluminium visually resembles silver, both in its color and in its great ability to reflect light. It is soft, nonmagnetic and ductile.
SurfaceA surface, as the term is most generally used, is the outermost or uppermost layer of a physical object or space. It is the portion or region of the object that can first be perceived by an observer using the senses of sight and touch, and is the portion with which other materials first interact. The surface of an object is more than "a mere geometric solid", but is "filled with, spread over by, or suffused with perceivable qualities such as color and warmth".
Total orderIn mathematics, a total order or linear order is a partial order in which any two elements are comparable. That is, a total order is a binary relation on some set , which satisfies the following for all and in : (reflexive). If and then (transitive). If and then (antisymmetric). or (strongly connected, formerly called total). Reflexivity (1.) already follows from connectedness (4.), but is required explicitly by many authors nevertheless, to indicate the kinship to partial orders.
Surface tensionSurface tension is the tendency of liquid surfaces at rest to shrink into the minimum surface area possible. Surface tension is what allows objects with a higher density than water such as razor blades and insects (e.g. water striders) to float on a water surface without becoming even partly submerged. At liquid–air interfaces, surface tension results from the greater attraction of liquid molecules to each other (due to cohesion) than to the molecules in the air (due to adhesion). There are two primary mechanisms in play.
