Reactivity (chemistry)In chemistry, reactivity is the impulse for which a chemical substance undergoes a chemical reaction, either by itself or with other materials, with an overall release of energy. Reactivity refers to: the chemical reactions of a single substance, the chemical reactions of two or more substances that interact with each other, the systematic study of sets of reactions of these two kinds, methodology that applies to the study of reactivity of chemicals of all kinds, experimental methods that are used to observe these processes theories to predict and to account for these processes.
Modeling and simulationModeling and simulation (M&S) is the use of models (e.g., physical, mathematical, behavioral, or logical representation of a system, entity, phenomenon, or process) as a basis for simulations to develop data utilized for managerial or technical decision making. In the computer application of modeling and simulation a computer is used to build a mathematical model which contains key parameters of the physical model. The mathematical model represents the physical model in virtual form, and conditions are applied that set up the experiment of interest.
Catalytic reformingCatalytic reforming is a chemical process used to convert petroleum refinery naphthas distilled from crude oil (typically having low octane ratings) into high-octane liquid products called reformates, which are premium blending stocks for high-octane gasoline. The process converts low-octane linear hydrocarbons (paraffins) into branched alkanes (isoparaffins) and cyclic naphthenes, which are then partially dehydrogenated to produce high-octane aromatic hydrocarbons.
Reaction intermediateIn chemistry, a reaction intermediate or an intermediate is a molecular entity that is formed from the reactants (or preceding intermediates) but is consumed in further reactions in stepwise chemical reactions that contain multiple elementary steps. Intermediates are the reaction product of one elementary step, but do not appear in the chemical equation for an overall chemical equation. For example, consider this hypothetical stepwise reaction: A + B -> C + D The reaction includes two elementary steps: A + B -> X X -> C + D In this example, X is a reaction intermediate.
Chemical formulaIn chemistry, a chemical formula is a way of presenting information about the chemical proportions of atoms that constitute a particular chemical compound or molecule, using chemical element symbols, numbers, and sometimes also other symbols, such as parentheses, dashes, brackets, commas and plus (+) and minus (−) signs. These are limited to a single typographic line of symbols, which may include subscripts and superscripts. A chemical formula is not a chemical name since it does not contain any words.
Ab initio quantum chemistry methodsAb initio quantum chemistry methods are computational chemistry methods based on quantum chemistry. The term ab initio was first used in quantum chemistry by Robert Parr and coworkers, including David Craig in a semiempirical study on the excited states of benzene. The background is described by Parr. Ab initio means "from first principles" or "from the beginning", implying that the only inputs into an ab initio calculation are physical constants.
Reaction progress kinetic analysisIn chemistry, reaction progress kinetic analysis (RPKA) is a subset of a broad range of kinetic techniques utilized to determine the rate laws of chemical reactions and to aid in elucidation of reaction mechanisms. While the concepts guiding reaction progress kinetic analysis are not new, the process was formalized by Professor Donna Blackmond (currently at Scripps Research Institute) in the late 1990s and has since seen increasingly widespread use.
Systems biologySystems biology is the computational and mathematical analysis and modeling of complex biological systems. It is a biology-based interdisciplinary field of study that focuses on complex interactions within biological systems, using a holistic approach (holism instead of the more traditional reductionism) to biological research. Particularly from the year 2000 onwards, the concept has been used widely in biology in a variety of contexts.
Discrete-event simulationA discrete-event simulation (DES) models the operation of a system as a (discrete) sequence of events in time. Each event occurs at a particular instant in time and marks a change of state in the system. Between consecutive events, no change in the system is assumed to occur; thus the simulation time can directly jump to the occurrence time of the next event, which is called next-event time progression.
Chemical structureA chemical structure of a molecule is a spatial arrangement of its atoms and their chemical bonds. Its determination includes a chemist's specifying the molecular geometry and, when feasible and necessary, the electronic structure of the target molecule or other solid. Molecular geometry refers to the spatial arrangement of atoms in a molecule and the chemical bonds that hold the atoms together and can be represented using structural formulae and by molecular models; complete electronic structure descriptions include specifying the occupation of a molecule's molecular orbitals.
Chemical potentialIn thermodynamics, the chemical potential of a species is the energy that can be absorbed or released due to a change of the particle number of the given species, e.g. in a chemical reaction or phase transition. The chemical potential of a species in a mixture is defined as the rate of change of free energy of a thermodynamic system with respect to the change in the number of atoms or molecules of the species that are added to the system.
Process simulationProcess simulation is used for the design, development, analysis, and optimization of technical processes such as: chemical plants, chemical processes, environmental systems, power stations, complex manufacturing operations, biological processes, and similar technical functions. Process simulation is a model-based representation of chemical, physical, biological, and other technical processes and unit operations in software.
