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.
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.
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.
Electrical resistivity and conductivityElectrical resistivity (also called volume resistivity or specific electrical resistance) is a fundamental specific property of a material that measures its electrical resistance or how strongly it resists electric current. A low resistivity indicates a material that readily allows electric current. Resistivity is commonly represented by the Greek letter ρ (rho). The SI unit of electrical resistivity is the ohm-metre (Ω⋅m).
Thermal insulationThermal insulation is the reduction of heat transfer (i.e., the transfer of thermal energy between objects of differing temperature) between objects in thermal contact or in range of radiative influence. Thermal insulation can be achieved with specially engineered methods or processes, as well as with suitable object shapes and materials. Heat flow is an inevitable consequence of contact between objects of different temperature.
Heat transferHeat transfer is a discipline of thermal engineering that concerns the generation, use, conversion, and exchange of thermal energy (heat) between physical systems. Heat transfer is classified into various mechanisms, such as thermal conduction, thermal convection, thermal radiation, and transfer of energy by phase changes. Engineers also consider the transfer of mass of differing chemical species (mass transfer in the form of advection), either cold or hot, to achieve heat transfer.
Thermal resistanceThermal resistance is a heat property and a measurement of a temperature difference by which an object or material resists a heat flow. Thermal resistance is the reciprocal of thermal conductance. (Absolute) thermal resistance R in kelvins per watt (K/W) is a property of a particular component. For example, a characteristic of a heat sink. Specific thermal resistance or thermal resistivity Rλ in kelvin–metres per watt (K⋅m/W), is a material constant.
Thermal management (electronics)All electronic devices and circuitry generate excess heat and thus require thermal management to improve reliability and prevent premature failure. The amount of heat output is equal to the power input, if there are no other energy interactions. There are several techniques for cooling including various styles of heat sinks, thermoelectric coolers, forced air systems and fans, heat pipes, and others. In cases of extreme low environmental temperatures, it may actually be necessary to heat the electronic components to achieve satisfactory operation.
Heat pipeA heat pipe is a heat-transfer device that employs phase transition to transfer heat between two solid interfaces. At the hot interface of a heat pipe, a volatile liquid in contact with a thermally conductive solid surface turns into a vapor by absorbing heat from that surface. The vapor then travels along the heat pipe to the cold interface and condenses back into a liquid, releasing the latent heat. The liquid then returns to the hot interface through capillary action, centrifugal force, or gravity and the cycle repeats.
Thermal conductivityThe thermal conductivity of a material is a measure of its ability to conduct heat. It is commonly denoted by , , or . Heat transfer occurs at a lower rate in materials of low thermal conductivity than in materials of high thermal conductivity. For instance, metals typically have high thermal conductivity and are very efficient at conducting heat, while the opposite is true for insulating materials like mineral wool or Styrofoam.
Bipolar disorderBipolar disorder, previously known as manic depression, is a mental disorder characterized by periods of depression and periods of abnormally elevated mood that each last from days to weeks. If the elevated mood is severe or associated with psychosis, it is called mania; if it is less severe, it is called hypomania. During mania, an individual behaves or feels abnormally energetic, happy or irritable, and they often make impulsive decisions with little regard for the consequences.
Semi-empirical quantum chemistry methodSemi-empirical quantum chemistry methods are based on the Hartree–Fock formalism, but make many approximations and obtain some parameters from empirical data. They are very important in computational chemistry for treating large molecules where the full Hartree–Fock method without the approximations is too expensive. The use of empirical parameters appears to allow some inclusion of electron correlation effects into the methods. Within the framework of Hartree–Fock calculations, some pieces of information (such as two-electron integrals) are sometimes approximated or completely omitted.
ElectrolyteAn electrolyte is a medium containing ions that is electrically conducting through the movement of those ions, but not conducting electrons. This includes most soluble salts, acids, and bases dissolved in a polar solvent, such as water. Upon dissolving, the substance separates into cations and anions, which disperse uniformly throughout the solvent. Solid-state electrolytes also exist. In medicine and sometimes in chemistry, the term electrolyte refers to the substance that is dissolved.
Delayed sleep phase disorderDelayed sleep phase disorder (DSPD), more often known as delayed sleep phase syndrome and also as delayed sleep–wake phase disorder, is the delaying of a person's circadian rhythm (biological clock) compared to those of societal norms. The disorder affects the timing of biological rhythms including sleep, peak period of alertness, core body temperature, and hormonal cycles. The diagnosis of this disorder is currently a point of contention among specialists of sleep disorders.
Convection (heat transfer)Convection (or convective heat transfer) is the transfer of heat from one place to another due to the movement of fluid. Although often discussed as a distinct method of heat transfer, convective heat transfer involves the combined processes of conduction (heat diffusion) and advection (heat transfer by bulk fluid flow). Convection is usually the dominant form of heat transfer in liquids and gases. Note that this definition of convection is only applicable in Heat transfer and thermodynamic contexts.
Heat exchangerA heat exchanger is a system used to transfer heat between a source and a working fluid. Heat exchangers are used in both cooling and heating processes. The fluids may be separated by a solid wall to prevent mixing or they may be in direct contact. They are widely used in space heating, refrigeration, air conditioning, power stations, chemical plants, petrochemical plants, petroleum refineries, natural-gas processing, and sewage treatment.
Post-traumatic stress disorderPost-traumatic stress disorder (PTSD) is a mental and behavioral disorder that develops from experiencing a traumatic event, such as sexual assault, warfare, traffic collisions, child abuse, domestic violence, or other threats on a person's life or well-being. Symptoms may include disturbing thoughts, feelings, or dreams related to the events, mental or physical distress to trauma-related cues, attempts to avoid trauma-related cues, alterations in the way a person thinks and feels, and an increase in the fight-or-flight response.
Heat pumpA heat pump is a device that uses work to transfer heat from a cool space to a warm space by transferring thermal energy using a refrigeration cycle, cooling the cool space and warming the warm space. In cold weather a heat pump can move heat from the cool outdoors to warm a house; the pump may also be designed to move heat from the house to the warmer outdoors in warm weather. As they transfer heat rather than generating heat, they are more energy-efficient than other ways of heating a home.
Thermal conductionConduction is the process by which heat is transferred from the hotter end to the colder end of an object. The ability of the object to conduct heat is known as its thermal conductivity, and is denoted k. Heat spontaneously flows along a temperature gradient (i.e. from a hotter body to a colder body). For example, heat is conducted from the hotplate of an electric stove to the bottom of a saucepan in contact with it.
Transport phenomenaIn engineering, physics, and chemistry, the study of transport phenomena concerns the exchange of mass, energy, charge, momentum and angular momentum between observed and studied systems. While it draws from fields as diverse as continuum mechanics and thermodynamics, it places a heavy emphasis on the commonalities between the topics covered. Mass, momentum, and heat transport all share a very similar mathematical framework, and the parallels between them are exploited in the study of transport phenomena to draw deep mathematical connections that often provide very useful tools in the analysis of one field that are directly derived from the others.
