Stacking (chemistry)In chemistry, pi stacking (also called π–π stacking) refers to the presumptive attractive, noncovalent pi interactions (orbital overlap) between the pi bonds of aromatic rings. However this is a misleading description of the phenomena since direct stacking of aromatic rings (the "sandwich interaction") is electrostatically repulsive.
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.
Electroactive polymerAn electroactive polymer (EAP) is a polymer that exhibits a change in size or shape when stimulated by an electric field. The most common applications of this type of material are in actuators and sensors. A typical characteristic property of an EAP is that they will undergo a large amount of deformation while sustaining large forces. The majority of historic actuators are made of ceramic piezoelectric materials. While these materials are able to withstand large forces, they commonly will only deform a fraction of a percent.
ActuatorAn actuator is a component of a machine that is responsible for moving and controlling a mechanism or system, for example by opening a valve. In simple terms, it is a "mover". An actuator requires a control device (controlled by control signal) and a source of energy. The control signal is relatively low energy and may be electric voltage or current, pneumatic, or hydraulic fluid pressure, or even human power. Its main energy source may be an electric current, hydraulic pressure, or pneumatic pressure.
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.
Linear actuatorA linear actuator is an actuator that creates motion in a straight line, in contrast to the circular motion of a conventional electric motor. Linear actuators are used in machine tools and industrial machinery, in computer peripherals such as disk drives and printers, in valves and dampers, and in many other places where linear motion is required. Hydraulic or pneumatic cylinders inherently produce linear motion. Many other mechanisms are used to generate linear motion from a rotating motor.
Cation–π interactionCation–π interaction is a noncovalent molecular interaction between the face of an electron-rich π system (e.g. benzene, ethylene, acetylene) and an adjacent cation (e.g. Li+, Na+). This interaction is an example of noncovalent bonding between a monopole (cation) and a quadrupole (π system). Bonding energies are significant, with solution-phase values falling within the same order of magnitude as hydrogen bonds and salt bridges.
Pi-interactionIn chemistry, π-effects or π-interactions are a type of non-covalent interaction that involves π systems. Just like in an electrostatic interaction where a region of negative charge interacts with a positive charge, the electron-rich π system can interact with a metal (cationic or neutral), an anion, another molecule and even another π system. Non-covalent interactions involving π systems are pivotal to biological events such as protein-ligand recognition.
Ab initioAb initio (ˌæb_ᵻˈnɪʃioʊ ) is a Latin term meaning "from the beginning" and is derived from the Latin ab ("from") + initio, ablative singular of initium ("beginning"). Circa 1600, from Latin, literally "from the beginning", from ablative case of initium "entrance", "beginning", related to verb inire "to go into", "enter upon", "begin". Ab initio (abbreviation: ab init.) is used in several contexts, including the following: In law, ab initio refers to something being the case from the start or from the instant of the act rather than from when the court declared it so.
CalixareneA calixarene is a macrocycle or cyclic oligomer based on a methylene-linked phenols. With hydrophobic cavities that can hold smaller molecules or ions, calixarenes belong to the class of cavitands known in host–guest chemistry. Calixarene nomenclature is straightforward and involves counting the number of repeating units in the ring and including it in the name. A calix[4]arene has 4 units in the ring and a calix[6]arene has 6.
