Reaction rate constantIn chemical kinetics, a reaction rate constant or reaction rate coefficient (k) is a proportionality constant which quantifies the rate and direction of a chemical reaction by relating it with the concentration of reactants. For a reaction between reactants A and B to form a product C, where A and B are reactants C is a product a, b, and c are stoichiometric coefficients, the reaction rate is often found to have the form: Here k is the reaction rate constant that depends on temperature, and [A] and [B] are the molar concentrations of substances A and B in moles per unit volume of solution, assuming the reaction is taking place throughout the volume of the solution.
Molecular modellingMolecular modelling encompasses all methods, theoretical and computational, used to model or mimic the behaviour of molecules. The methods are used in the fields of computational chemistry, drug design, computational biology and materials science to study molecular systems ranging from small chemical systems to large biological molecules and material assemblies. The simplest calculations can be performed by hand, but inevitably computers are required to perform molecular modelling of any reasonably sized system.
Potential energy surfaceA potential energy surface (PES) describes the energy of a system, especially a collection of atoms, in terms of certain parameters, normally the positions of the atoms. The surface might define the energy as a function of one or more coordinates; if there is only one coordinate, the surface is called a potential energy curve or . An example is the Morse/Long-range potential. It is helpful to use the analogy of a landscape: for a system with two degrees of freedom (e.g.
Yield surfaceA yield surface is a five-dimensional surface in the six-dimensional space of stresses. The yield surface is usually convex and the state of stress of inside the yield surface is elastic. When the stress state lies on the surface the material is said to have reached its yield point and the material is said to have become plastic. Further deformation of the material causes the stress state to remain on the yield surface, even though the shape and size of the surface may change as the plastic deformation evolves.
Molecular design softwareMolecular design software is notable software for molecular modeling, that provides special support for developing molecular models de novo. In contrast to the usual molecular modeling programs, such as for molecular dynamics and quantum chemistry, such software directly supports the aspects related to constructing molecular models, including: Molecular graphics interactive molecular drawing and conformational editing building polymeric molecules, crystals, and solvated systems partial charges development g
Crystal systemIn crystallography, a crystal system is a set of point groups (a group of geometric symmetries with at least one fixed point). A lattice system is a set of Bravais lattices. Space groups are classified into crystal systems according to their point groups, and into lattice systems according to their Bravais lattices. Crystal systems that have space groups assigned to a common lattice system are combined into a crystal family. The seven crystal systems are triclinic, monoclinic, orthorhombic, tetragonal, trigonal, hexagonal, and cubic.
Joint dislocationA joint dislocation, also called luxation, occurs when there is an abnormal separation in the joint, where two or more bones meet. A partial dislocation is referred to as a subluxation. Dislocations are often caused by sudden trauma on the joint like an impact or fall. A joint dislocation can cause damage to the surrounding ligaments, tendons, muscles, and nerves. Dislocations can occur in any major joint (shoulder, knees, etc.) or minor joint (toes, fingers, etc.). The most common joint dislocation is a shoulder dislocation.
Single crystalIn materials science, a single crystal (or single-crystal solid or monocrystalline solid) is a material in which the crystal lattice of the entire sample is continuous and unbroken to the edges of the sample, with no grain boundaries. The absence of the defects associated with grain boundaries can give monocrystals unique properties, particularly mechanical, optical and electrical, which can also be anisotropic, depending on the type of crystallographic structure.
Molecular geometryMolecular geometry is the three-dimensional arrangement of the atoms that constitute a molecule. It includes the general shape of the molecule as well as bond lengths, bond angles, torsional angles and any other geometrical parameters that determine the position of each atom. Molecular geometry influences several properties of a substance including its reactivity, polarity, phase of matter, color, magnetism and biological activity. The angles between bonds that an atom forms depend only weakly on the rest of molecule, i.
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.
Carbon-fiber-reinforced polymersCarbon fiber-reinforced polymers (American English), carbon-fiber-reinforced polymers (Commonwealth English), carbon-fiber-reinforced plastics, carbon-fiber reinforced-thermoplastic (CFRP, CRP, CFRTP), also known as carbon fiber, carbon composite, or just carbon, are extremely strong and light fiber-reinforced plastics that contain carbon fibers. CFRPs can be expensive to produce, but are commonly used wherever high strength-to-weight ratio and stiffness (rigidity) are required, such as aerospace, superstructures of ships, automotive, civil engineering, sports equipment, and an increasing number of consumer and technical applications.
Dislocated shoulderA dislocated shoulder is a condition in which the head of the humerus is detached from the shoulder joint. Symptoms include shoulder pain and instability. Complications may include a Bankart lesion, Hill-Sachs lesion, rotator cuff tear, or injury to the axillary nerve. A shoulder dislocation often occurs as a result of a fall onto an outstretched arm or onto the shoulder. Diagnosis is typically based on symptoms and confirmed by X-rays. They are classified as anterior, posterior, inferior, and superior with most being anterior.
